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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-1.1474266e-06 8.4126469e-07 -1.3175638e-07 -0.0065739311 0 734600 -0.0065739318 -0.0065739318 -1.4358722e-07 -1.1273616e-06 8.2641791e-07 -1.2981796e-07 -0.0065739318 0 734700 -0.0065739326 -0.0065739326 -1.4127468e-07 -1.1077846e-06 8.1192387e-07 -1.2796331e-07 -0.0065739326 0 734800 -0.0065739333 -0.0065739333 -1.3903219e-07 -1.0886822e-06 7.9777345e-07 -1.2618779e-07 -0.0065739333 0 734900 -0.006573934 -0.006573934 -1.3685693e-07 -1.0700415e-06 7.8395781e-07 -1.2448706e-07 -0.006573934 0 735000 -0.0065739347 -0.0065739347 -1.3474622e-07 -1.05185e-06 7.704683e-07 -1.22857e-07 -0.0065739347 0 735100 -0.0065739354 -0.0065739354 -1.3269751e-07 -1.0340953e-06 7.572965e-07 -1.2129376e-07 -0.0065739354 0 735200 -0.0065739361 -0.0065739361 -1.3070837e-07 -1.0167656e-06 7.4443421e-07 -1.1979371e-07 -0.0065739361 0 735300 -0.0065739368 -0.0065739368 -1.2877647e-07 -9.9984942e-07 7.3187342e-07 -1.1835342e-07 -0.0065739368 0 735400 -0.0065739374 -0.0065739374 -1.2689962e-07 -9.8333556e-07 7.1960636e-07 -1.1696966e-07 -0.0065739374 0 735500 -0.0065739381 -0.0065739381 -1.2507569e-07 -9.6721311e-07 7.0762543e-07 -1.1563938e-07 -0.0065739381 0 735600 -0.0065739387 -0.0065739387 -1.2330269e-07 -9.5147155e-07 6.9592322e-07 -1.1435974e-07 -0.0065739387 0 735700 -0.0065739394 -0.0065739394 -1.2157869e-07 -9.3610057e-07 6.8449255e-07 -1.1312804e-07 -0.0065739394 0 735800 -0.00657394 -0.00657394 -1.1990185e-07 -9.2109024e-07 6.733264e-07 -1.1194171e-07 -0.00657394 0 735900 -0.0065739406 -0.0065739406 -1.1827042e-07 -9.0643083e-07 6.6241794e-07 -1.1079838e-07 -0.0065739406 0 736000 -0.0065739412 -0.0065739412 -1.1668275e-07 -8.9211298e-07 6.5176051e-07 -1.0969579e-07 -0.0065739412 0 736100 -0.0065739418 -0.0065739418 -1.1513722e-07 -8.781275e-07 6.4134764e-07 -1.0863181e-07 -0.0065739418 0 736200 -0.0065739424 -0.0065739424 -1.1363232e-07 -8.6446554e-07 6.3117302e-07 -1.0760443e-07 -0.0065739424 0 736300 -0.006573943 -0.006573943 -1.1216657e-07 -8.5111846e-07 6.2123049e-07 -1.0661175e-07 -0.006573943 0 736400 -0.0065739436 -0.0065739436 -1.107386e-07 -8.3807788e-07 6.115141e-07 -1.05652e-07 -0.0065739436 0 736500 -0.0065739442 -0.0065739442 -1.0934706e-07 -8.2533566e-07 6.0201799e-07 -1.0472351e-07 -0.0065739442 0 736600 -0.0065739448 -0.0065739448 -1.0799067e-07 -8.1288385e-07 5.9273652e-07 -1.0382466e-07 -0.0065739448 0 736700 -0.0065739453 -0.0065739453 -1.0666821e-07 -8.0071481e-07 5.8366416e-07 -1.0295398e-07 -0.0065739453 0 736800 -0.0065739459 -0.0065739459 -1.0537851e-07 -7.8882102e-07 5.7479554e-07 -1.0211004e-07 -0.0065739459 0 736900 -0.0065739464 -0.0065739464 -1.0412045e-07 -7.7719525e-07 5.6612543e-07 -1.0129153e-07 -0.0065739464 0 737000 -0.006573947 -0.006573947 -1.0289296e-07 -7.6583043e-07 5.5764874e-07 -1.0049717e-07 -0.006573947 0 737100 -0.0065739475 -0.0065739475 -1.01695e-07 -7.5471969e-07 5.493605e-07 -9.9725795e-08 -0.0065739475 0 737200 -0.0065739481 -0.0065739481 -1.0052559e-07 -7.4385639e-07 5.412559e-07 -9.8976278e-08 -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 -0.0065739527 0 738200 -0.0065739532 -0.0065739532 -9.0211323e-08 -6.4749315e-07 4.6933661e-07 -9.2477426e-08 -0.0065739532 0 738300 -0.0065739536 -0.0065739536 -8.9301171e-08 -6.3896167e-07 4.6296818e-07 -9.1910023e-08 -0.0065739536 0 738400 -0.0065739541 -0.0065739541 -8.841042e-08 -6.3061084e-07 4.5673462e-07 -9.1355041e-08 -0.0065739541 0 738500 -0.0065739546 -0.0065739546 -8.7538464e-08 -6.2243604e-07 4.5063257e-07 -9.0811927e-08 -0.0065739546 0 738600 -0.0065739551 -0.0065739551 -8.6684746e-08 -6.144328e-07 4.4465873e-07 -9.0280171e-08 -0.0065739551 0 738700 -0.0065739555 -0.0065739555 -8.5848736e-08 -6.0659677e-07 4.3880986e-07 -8.9759304e-08 -0.0065739555 0 738800 -0.006573956 -0.006573956 -8.50299e-08 -5.9892369e-07 4.3308286e-07 -8.9248879e-08 -0.006573956 0 738900 -0.0065739565 -0.0065739565 -8.4227743e-08 -5.9140946e-07 4.2747469e-07 -8.8748453e-08 -0.0065739565 0 739000 -0.0065739569 -0.0065739569 -8.3441775e-08 -5.8405008e-07 4.2198238e-07 -8.8257624e-08 -0.0065739569 0 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 -0.0065753016 0 740000 -0.0065753036 -0.0065753036 -2.9489875e-07 -1.4626495e-06 1.0798552e-06 -5.0190204e-07 -0.0065753036 0 740100 -0.0065753055 -0.0065753055 -2.8591835e-07 -1.4302442e-06 1.05731e-06 -4.8482081e-07 -0.0065753055 0 740200 -0.0065753074 -0.0065753074 -2.7736276e-07 -1.398734e-06 1.035285e-06 -4.686392e-07 -0.0065753074 0 740300 -0.0065753092 -0.0065753092 -2.6920884e-07 -1.3680917e-06 1.0137703e-06 -4.5330509e-07 -0.0065753092 0 740400 -0.0065753109 -0.0065753109 -2.6143478e-07 -1.338291e-06 9.9275609e-07 -4.3876943e-07 -0.0065753109 0 740500 -0.0065753126 -0.0065753126 -2.5402004e-07 -1.3093063e-06 9.7223241e-07 -4.2498618e-07 -0.0065753126 0 740600 -0.0065753142 -0.0065753142 -2.4694527e-07 -1.2811132e-06 9.5218943e-07 -4.1191203e-07 -0.0065753142 0 740700 -0.0065753158 -0.0065753158 -2.4019226e-07 -1.2536878e-06 9.3261728e-07 -3.9950627e-07 -0.0065753158 0 740800 -0.0065753174 -0.0065753174 -2.3374383e-07 -1.2270071e-06 9.1350621e-07 -3.8773063e-07 -0.0065753174 0 740900 -0.0065753189 -0.0065753189 -2.2758378e-07 -1.2010488e-06 8.9484654e-07 -3.7654914e-07 -0.0065753189 0 741000 -0.0065753203 -0.0065753203 -2.2169687e-07 -1.1757913e-06 8.7662863e-07 -3.6592794e-07 -0.0065753203 0 741100 -0.0065753218 -0.0065753218 -2.160687e-07 -1.1512139e-06 8.5884296e-07 -3.5583521e-07 -0.0065753218 0 741200 -0.0065753231 -0.0065753231 -2.1068572e-07 -1.1272962e-06 8.4148011e-07 -3.4624105e-07 -0.0065753231 0 741300 -0.0065753245 -0.0065753245 -2.0553513e-07 -1.1040188e-06 8.2453075e-07 -3.3711728e-07 -0.0065753245 0 741400 -0.0065753258 -0.0065753258 -2.0060487e-07 -1.0813628e-06 8.0798567e-07 -3.2843742e-07 -0.0065753258 0 741500 -0.0065753271 -0.0065753271 -1.9588355e-07 -1.0593099e-06 7.9183579e-07 -3.2017657e-07 -0.0065753271 0 741600 -0.0065753284 -0.0065753284 -1.9136046e-07 -1.0378422e-06 7.7607214e-07 -3.1231129e-07 -0.0065753284 0 741700 -0.0065753296 -0.0065753296 -1.8702542e-07 -1.0169427e-06 7.6068592e-07 -3.0481948e-07 -0.0065753296 0 741800 -0.0065753308 -0.0065753308 -1.828689e-07 -9.9659468e-07 7.456684e-07 -2.9768044e-07 -0.0065753308 0 741900 -0.006575332 -0.006575332 -1.7888186e-07 -9.7678203e-07 7.3101103e-07 -2.9087459e-07 -0.006575332 0 742000 -0.0065753331 -0.0065753331 -1.7505577e-07 -9.5748917e-07 7.1670541e-07 -2.8438355e-07 -0.0065753331 0 742100 -0.0065753342 -0.0065753342 -1.7138258e-07 -9.3870098e-07 7.0274324e-07 -2.7819001e-07 -0.0065753342 0 742200 -0.0065753353 -0.0065753353 -1.6785468e-07 -9.204028e-07 6.8911641e-07 -2.7227766e-07 -0.0065753353 0 742300 -0.0065753364 -0.0065753364 -1.6446489e-07 -9.0258044e-07 6.7581693e-07 -2.6663115e-07 -0.0065753364 0 742400 -0.0065753375 -0.0065753375 -1.612