LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, 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 -409.52767 -409.52767 3085.1476 -1202.8884 -1202.8884 11661.22 -409.52767 0 100 -410.09702 -410.09702 -138.11191 -5.8801313 -420.51984 12.064248 -410.09702 0 200 -410.10064 -410.10064 57.756119 432.14099 81.012321 -339.88496 -410.10064 0 300 -410.10138 -410.10138 -0.84169329 0.51757426 0.089036126 -3.1316903 -410.10138 0 400 -410.46305 -410.46305 -255.0168 -390.59193 -192.50197 -181.95651 -410.46305 0 500 -410.54647 -410.54647 -42.877957 -235.23113 126.56509 -19.967835 -410.54647 0 600 -410.56895 -410.56895 1.3936461 2.266105 -100.06789 101.98273 -410.56895 0 700 -410.58066 -410.58066 -52.035255 -51.500531 -56.616702 -47.988533 -410.58066 0 800 -410.60056 -410.60056 -57.638456 -75.630759 40.082518 -137.36713 -410.60056 0 900 -410.60482 -410.60482 31.397118 44.358358 57.798558 -7.9655617 -410.60482 0 1000 -410.60633 -410.60633 32.972488 28.959021 2.1174746 67.84097 -410.60633 0 1100 -410.60698 -410.60698 34.880277 -22.152188 98.827862 27.965157 -410.60698 0 1200 -410.60967 -410.60967 -20.183071 -46.205258 -6.9415968 -7.4023596 -410.60967 0 1300 -410.60991 -410.60991 -18.189369 -21.836476 -9.552412 -23.179219 -410.60991 0 1400 -410.60993 -410.60993 -5.0773085 -6.6949551 -13.256843 4.7198731 -410.60993 0 1500 -410.60995 -410.60995 0.67584967 1.6441956 1.3177385 -0.93438501 -410.60995 0 1600 -410.60995 -410.60995 1.9379165 1.791717 1.2923198 2.7297128 -410.60995 0 1700 -410.60995 -410.60995 0.76690126 0.91339616 0.59525308 0.79205454 -410.60995 0 1800 -410.60995 -410.60995 1.3005465 1.1024641 2.198117 0.60105832 -410.60995 0 1900 -410.60995 -410.60995 0.12516387 0.12436664 0.12073888 0.13038611 -410.60995 0 2000 -410.60995 -410.60995 -0.21852625 -0.33409959 -0.093035406 -0.22844376 -410.60995 0 2100 -410.60995 -410.60995 -0.024284333 -0.041674257 -0.02778201 -0.0033967328 -410.60995 0 2180 -410.60995 -410.60995 -1.2113101e-05 0.0010208663 0.00081393595 -0.0018711415 -410.60995 0 Loop time of 3.01117 on 1 procs for 2180 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.527668507 -410.609952955 -410.609952955 Force two-norm initial, final = 11.1232 3.41157e-06 Force max component initial, final = 9.97141 1.6e-06 Final line search alpha, max atom move = 1 1.6e-06 Iterations, force evaluations = 2180 4354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0912 | 2.0912 | 2.0912 | 0.0 | 69.45 Neigh | 0.52365 | 0.52365 | 0.52365 | 0.0 | 17.39 Comm | 0.086695 | 0.086695 | 0.086695 | 0.0 | 2.88 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3092 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 823 Dangerous builds = 481 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 : 2180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180 -409.47139 -409.47139 3259.5103 2293.2368 -4592.6997 12077.994 -409.47139 0 2200 -410.02574 -410.02574 -306.71722 -22.062456 -392.86712 -505.22208 -410.02574 0 2300 -410.44257 -410.44257 -797.62297 -475.76464 -957.08059 -960.02368 -410.44257 0 2400 -410.56406 -410.56406 -222.24613 280.41762 -50.44591 -896.7101 -410.56406 0 2500 -410.59475 -410.59475 -0.88815942 -100.54099 -82.316071 180.19259 -410.59475 0 2600 -410.59994 -410.59994 76.431646 44.716413 161.36258 23.215945 -410.59994 0 2700 -410.60099 -410.60099 -15.707286 -36.535195 -1.8977274 -8.6889351 -410.60099 0 2800 -410.60163 -410.60163 -5.1202771 -58.775301 52.713585 -9.2991158 -410.60163 0 2900 -410.60194 -410.60194 34.52671 28.68085 46.653945 28.245336 -410.60194 0 3000 -410.60205 -410.60205 -8.5685287 -12.589895 -23.515914 10.400223 -410.60205 0 3100 -410.6021 -410.6021 -0.16719926 5.946627 -11.109825 4.6616004 -410.6021 0 3200 -410.60217 -410.60217 2.3581482 0.25420115 6.8855468 -0.065303417 -410.60217 0 3300 -410.60219 -410.60219 3.0508729 6.4740066 4.8147912 -2.1361792 -410.60219 0 3400 -410.60221 -410.60221 2.9282691 5.2718045 2.7333892 0.77961357 -410.60221 0 3500 -410.60221 -410.60221 0.90855141 1.0032928 -0.14621406 1.8685755 -410.60221 0 3600 -410.60223 -410.60223 -2.211562 5.2105298 -15.885832 4.0406159 -410.60223 0 3700 -410.60223 -410.60223 0.72910627 -0.07648169 0.68798035 1.5758202 -410.60223 0 3800 -410.60223 -410.60223 0.85496854 -0.097626276 0.73685243 1.9256795 -410.60223 0 3900 -410.60223 -410.60223 0.7242426 0.80212539 0.44221865 0.92838375 -410.60223 0 4000 -410.60223 -410.60223 -1.0853053 -0.72132134 -1.536592 -0.99800245 -410.60223 0 4100 -410.60223 -410.60223 0.28466365 0.70536739 0.53572279 -0.38709923 -410.60223 0 4200 -410.60223 -410.60223 -0.18769147 -0.28146138 -0.46503902 0.18342599 -410.60223 0 4300 -410.60223 -410.60223 -0.056039627 -0.092256228 -0.080830536 0.0049678832 -410.60223 0 4400 -410.60223 -410.60223 0.035028161 0.0041884599 0.048754675 0.052141348 -410.60223 0 4500 -410.60223 -410.60223 -0.0087321884 -0.038059682 -0.025084397 0.036947514 -410.60223 0 4502 -410.60223 -410.60223 0.091943647 0.065099718 0.1208545 0.08987672 -410.60223 0 Loop time of 2.26617 on 1 procs for 2322 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.471392106 -410.602230752 -410.602230752 Force two-norm initial, final = 12.2007 0.000140973 Force max component initial, final = 10.3272 0.000103633 Final line search alpha, max atom move = 1 0.000103633 Iterations, force evaluations = 2322 4642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6837 | 1.6837 | 1.6837 | 0.0 | 74.30 Neigh | 0.26302 | 0.26302 | 0.26302 | 0.0 | 11.61 Comm | 0.080809 | 0.080809 | 0.080809 | 0.0 | 3.57 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2382 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 473 Dangerous builds = 265 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4502 -410.60223 -410.60223 0.091943647 0.065099718 0.1208545 0.08987672 -410.60223 0 4600 -410.60223 -410.60223 0.00097371193 0.00098437811 0.00096312226 0.00097363541 -410.60223 0 4638 -410.60223 -410.60223 3.5636646e-07 -1.8444289e-06 6.0008848e-06 -3.0873565e-06 -410.60223 0 Loop time of 0.094198 on 1 procs for 136 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.602230752 -410.602230752 -410.602230752 Force two-norm initial, final = 0.000140675 6.0875e-09 Force max component initial, final = 0.000103338 5.13112e-09 Final line search alpha, max atom move = 1 5.13112e-09 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079588 | 0.079588 | 0.079588 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037401 | 0.0037401 | 0.0037401 | 0.0 | 3.97 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.13 Other | | 0.01073 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 : 4638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4638 -410.59231 -410.59231 29.72999 -397.76575 387.62831 99.327416 -410.59231 0 4700 -410.59249 -410.59249 2.8992942 2.5766567 6.800917 -0.67969103 -410.59249 0 4800 -410.59249 -410.59249 0.35700581 0.44298199 0.51844689 0.10958856 -410.59249 0 4900 -410.59249 -410.59249 0.00084847699 0.0014041292 0.0012432336 -0.00010193175 -410.59249 0 5000 -410.59249 -410.59249 0.00017627446 -0.00032168445 -0.00014296998 0.0009934778 -410.59249 0 5100 -410.59249 -410.59249 6.316174e-08 1.0246401e-07 8.6333777e-08 6.8743042e-10 -410.59249 0 5105 -410.59249 -410.59249 3.541759e-08 1.1137127e-07 -6.1723683e-08 5.6605178e-08 -410.59249 0 Loop time of 0.335465 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.592313099 -410.592490229 -410.592490229 Force two-norm initial, final = 0.483484 1.74375e-10 Force max component initial, final = 0.340114 9.52645e-11 Final line search alpha, max atom move = 1 9.52645e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27803 | 0.27803 | 0.27803 | 0.0 | 82.88 Neigh | 0.0065882 | 0.0065882 | 0.0065882 | 0.0 | 1.96 Comm | 0.011805 | 0.011805 | 0.011805 | 0.0 | 3.52 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.14 Other | | 0.03848 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5105 -410.56695 -410.56695 76.754626 -403.53991 378.3563 255.4475 -410.56695 0 5200 -410.56739 -410.56739 0.40048551 1.6874182 -1.6562801 1.1703184 -410.56739 0 5300 -410.56739 -410.56739 0.012058372 -0.091188939 -0.016862687 0.14422674 -410.56739 0 5400 -410.56739 -410.56739 0.0076036474 -0.0020686459 0.013722122 0.011157466 -410.56739 0 5500 -410.56739 -410.56739 -1.0229998e-06 -8.2616163e-05 -0.00010535619 0.00018490335 -410.56739 0 5600 -410.56739 -410.56739 -7.9519167e-09 -3.9118891e-08 1.8025146e-09 1.3460626e-08 -410.56739 0 5636 -410.56739 -410.56739 -3.4490539e-08 -3.6864587e-08 2.1886731e-08 -8.8493759e-08 -410.56739 0 Loop time of 0.520082 on 1 procs for 531 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.566949328 -410.567392455 -410.567392455 Force two-norm initial, final = 0.526008 8.61962e-11 Force max component initial, final = 0.345059 7.56635e-11 Final line search alpha, max atom move = 1 7.56635e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39841 | 0.39841 | 0.39841 | 0.0 | 76.60 Neigh | 0.013215 | 0.013215 | 0.013215 | 0.0 | 2.54 Comm | 0.012955 | 0.012955 | 0.012955 | 0.0 | 2.49 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.11 Other | | 0.09481 | | | 18.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5636 -410.53273 -410.53273 105.04094 -380.53769 348.95808 346.70244 -410.53273 0 5700 -410.5334 -410.5334 5.2472263 11.548748 14.25288 -10.05995 -410.5334 0 5800 -410.53341 -410.53341 0.27096214 -0.66596716 0.016615536 1.462238 -410.53341 0 5900 -410.53341 -410.53341 -0.0047002508 0.22279024 0.33236659 -0.56925758 -410.53341 0 6000 -410.53341 -410.53341 0.23166603 0.58709002 -0.43072015 0.53862821 -410.53341 0 6100 -410.53341 -410.53341 0.0015366102 -0.01110173 -0.0096813684 0.025392929 -410.53341 0 6200 -410.53341 -410.53341 8.5250523e-06 1.7180134e-05 -8.0954125e-06 1.6490435e-05 -410.53341 0 6258 -410.53341 -410.53341 1.1844956e-06 5.2146429e-06 -3.9342391e-06 2.2730828e-06 -410.53341 0 Loop time of 0.534141 on 1 procs for 622 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53272659 -410.533414362 -410.533414362 Force two-norm initial, final = 0.540574 8.4596e-09 Force max component initial, final = 0.325408 4.46099e-09 Final line search alpha, max atom move = 1 4.46099e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43767 | 0.43767 | 0.43767 | 0.0 | 81.94 Neigh | 0.012747 | 0.012747 | 0.012747 | 0.0 | 2.39 Comm | 0.01601 | 0.01601 | 0.01601 | 0.0 | 3.00 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.13 Other | | 0.06694 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6258 -410.49581 -410.49581 115.18795 -334.20489 303.71852 376.05022 -410.49581 0 6300 -410.49654 -410.49654 5.5921824 0.40606727 8.3611325 8.0093476 -410.49654 0 6400 -410.49657 -410.49657 -0.037192472 0.86186209 -0.50415971 -0.46927979 -410.49657 0 6500 -410.49657 -410.49657 -0.19269671 -0.1974463 -0.027465245 -0.35317858 -410.49657 0 6600 -410.49657 -410.49657 -0.083372908 -0.19576926 0.0030073943 -0.057356861 -410.49657 0 6700 -410.49657 -410.49657 -8.1532347e-05 0.0015084536 -0.0049341779 0.0031811273 -410.49657 0 6800 -410.49657 -410.49657 -2.9150261e-05 -5.8611151e-05 -3.3107139e-05 4.2675079e-06 -410.49657 0 6900 -410.49657 -410.49657 6.9564729e-07 8.9349436e-07 1.0532033e-06 1.4024425e-07 -410.49657 0 7000 -410.49657 -410.49657 5.97104e-09 3.6612867e-09 -1.0836087e-09 1.5335442e-08 -410.49657 0 7100 -410.49657 -410.49657 3.2753211e-09 1.1159558e-09 1.4555156e-09 7.2544919e-09 -410.49657 0 7200 -410.49657 -410.49657 -4.2805351e-09 -5.746537e-09 -7.2345782e-09 1.3950969e-10 -410.49657 0 7205 -410.49657 -410.49657 3.080573e-09 2.7056629e-09 2.0954891e-09 4.440567e-09 -410.49657 0 Loop time of 1.33034 on 1 procs for 947 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495814849 -410.496571119 -410.496571119 Force two-norm initial, final = 0.513248 4.99449e-12 Force max component initial, final = 0.321595 3.79716e-12 Final line search alpha, max atom move = 1 3.79716e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 83.63 Neigh | 0.024983 | 0.024983 | 0.024983 | 0.0 | 1.88 Comm | 0.086272 | 0.086272 | 0.086272 | 0.0 | 6.48 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.08 Other | | 0.1053 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7205 -410.46116 -410.46116 109.93429 -270.91333 247.43298 353.28322 -410.46116 0 7300 -410.46179 -410.46179 3.7699517 6.2001681 0.058736646 5.0509503 -410.46179 0 7400 -410.4618 -410.4618 -0.18804434 0.77491087 -1.7122285 0.37318461 -410.4618 0 7500 -410.4618 -410.4618 -0.018394488 -0.089974289 -0.044786566 0.07957739 -410.4618 0 7600 -410.4618 -410.4618 -4.4501222e-05 -0.0012576004 -0.0013653948 0.0024894915 -410.4618 0 7700 -410.4618 -410.4618 3.3769892e-07 2.8827893e-07 5.305514e-07 1.9426643e-07 -410.4618 0 7800 -410.4618 -410.4618 -3.1312926e-09 -8.8303524e-10 -4.8614275e-09 -3.649415e-09 -410.4618 0 7900 -410.4618 -410.4618 3.7746838e-09 3.2564465e-09 3.7121325e-09 4.3554724e-09 -410.4618 0 7954 -410.4618 -410.4618 1.826718e-09 1.0918667e-09 7.5853302e-10 3.6297544e-09 -410.4618 0 Loop time of 0.793972 on 1 procs for 749 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461156131 -410.461798546 -410.461798546 Force two-norm initial, final = 0.446271 3.72781e-12 Force max component initial, final = 0.302151 3.10412e-12 Final line search alpha, max atom move = 1 3.10412e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66176 | 0.66176 | 0.66176 | 0.0 | 83.35 Neigh | 0.036243 | 0.036243 | 0.036243 | 0.0 | 4.56 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 2.29 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.09 Other | | 0.07694 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7954 -410.43234 -410.43234 92.943115 -196.47172 184.32778 290.97328 -410.43234 0 8000 -410.43275 -410.43275 -6.9563974 -22.949623 8.1106406 -6.0302101 -410.43275 0 8100 -410.43277 -410.43277 0.69851085 -3.2516662 1.7459274 3.6012713 -410.43277 0 8200 -410.43277 -410.43277 0.35672305 0.19814542 0.20573823 0.66628549 -410.43277 0 8300 -410.43277 -410.43277 0.051007848 0.15253506 -0.10126201 0.1017505 -410.43277 0 8378 -410.43277 -410.43277 -0.0017839445 0.047103311 -0.047105286 -0.0053498578 -410.43277 0 Loop time of 0.342949 on 1 procs for 424 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432342797 -410.432766689 -410.432766689 Force two-norm initial, final = 0.348222 5.79566e-05 Force max component initial, final = 0.24888 4.02983e-05 Final line search alpha, max atom move = 1 4.02983e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27344 | 0.27344 | 0.27344 | 0.0 | 79.73 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 4.80 Comm | 0.011732 | 0.011732 | 0.011732 | 0.0 | 3.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.14 Other | | 0.04075 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8378 -410.41305 -410.41305 151.09508 70.746772 134.7267 247.81177 -410.41305 0 8400 -410.41331 -410.41331 7.975811 11.547873 13.896871 -1.5173112 -410.41331 0 8500 -410.41334 -410.41334 -4.06011 -3.0441682 -5.295519 -3.8406427 -410.41334 0 8600 -410.41334 -410.41334 -0.43530755 -1.0963751 -0.04717446 -0.16237309 -410.41334 0 8700 -410.41334 -410.41334 0.18316672 0.19455831 0.10518636 0.24975549 -410.41334 0 8800 -410.41334 -410.41334 -0.003606373 -0.015729096 -0.0065932829 0.01150326 -410.41334 0 8900 -410.41334 -410.41334 -0.00095251877 0.00012045904 0.0018694404 -0.0048474558 -410.41334 0 8923 -410.41334 -410.41334 0.00038965148 0.0021478609 0.0038142434 -0.0047931499 -410.41334 0 Loop time of 0.379533 on 1 procs for 545 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41304919 -410.413343361 -410.413343361 Force two-norm initial, final = 0.257502 6.71248e-06 Force max component initial, final = 0.211977 4.10013e-06 Final line search alpha, max atom move = 1 4.10013e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3082 | 0.3082 | 0.3082 | 0.0 | 81.21 Neigh | 0.017034 | 0.017034 | 0.017034 | 0.0 | 4.49 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 3.50 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.14 Other | | 0.04039 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8923 -410.40512 -410.40512 27.278286 -57.141862 48.300253 90.676466 -410.40512 0 9000 -410.40516 -410.40516 1.0821272 2.2665168 0.85156688 0.12829809 -410.40516 0 9100 -410.40516 -410.40516 0.36670587 0.3089264 0.33975452 0.4514367 -410.40516 0 9200 -410.40516 -410.40516 0.54737363 0.93691516 0.17911292 0.5260928 -410.40516 0 9300 -410.40516 -410.40516 -0.042449369 -0.050465695 -0.042328807 -0.034553605 -410.40516 0 9390 -410.40516 -410.40516 -0.00014410775 0.00024091423 0.0017417543 -0.0024149917 -410.40516 0 Loop time of 0.529006 on 1 procs for 467 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405116458 -410.40515572 -410.40515572 Force two-norm initial, final = 0.10315 2.69654e-06 Force max component initial, final = 0.0775731 2.06596e-06 Final line search alpha, max atom move = 1 2.06596e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47248 | 0.47248 | 0.47248 | 0.0 | 89.32 Neigh | 0.0046511 | 0.0046511 | 0.0046511 | 0.0 | 0.88 Comm | 0.011769 | 0.011769 | 0.011769 | 0.0 | 2.22 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.03947 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9390 -410.40645 -410.40645 -1.7877318 30.532215 -18.988878 -16.906532 -410.40645 0 9400 -410.40646 -410.40646 -1.6612631 13.843153 2.2408449 -21.067787 -410.40646 0 9500 -410.40646 -410.40646 0.14131386 -0.49199315 0.094468594 0.82146614 -410.40646 0 9600 -410.40646 -410.40646 0.55540708 0.1819946 1.0208025 0.46342414 -410.40646 0 9700 -410.40646 -410.40646 0.4920099 0.41917516 0.83921814 0.21763641 -410.40646 0 9800 -410.40646 -410.40646 -0.0032766974 -0.001465187 0.0018725845 -0.01023749 -410.40646 0 9870 -410.40646 -410.40646 -1.0597627e-05 1.0114253e-05 -4.4815346e-05 2.9082124e-06 -410.40646 0 Loop time of 0.394765 on 1 procs for 480 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406449563 -410.406458414 -410.406458414 Force two-norm initial, final = 0.0361579 4.5758e-08 Force max component initial, final = 0.0261207 3.83405e-08 Final line search alpha, max atom move = 1 3.83405e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30795 | 0.30795 | 0.30795 | 0.0 | 78.01 Neigh | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.52 Comm | 0.021314 | 0.021314 | 0.021314 | 0.0 | 5.40 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.13 Other | | 0.06286 | | | 15.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9870 -410.41784 -410.41784 -77.113036 9.4427259 -94.159585 -146.62225 -410.41784 0 9900 -410.41797 -410.41797 7.1295418 8.6847824 2.423414 10.280429 -410.41797 0 10000 -410.41798 -410.41798 -2.2650811 -0.36423483 -3.4242561 -3.0067523 -410.41798 0 10100 -410.41798 -410.41798 -0.17944954 0.10373415 -0.61809207 -0.023990702 -410.41798 0 10200 -410.41798 -410.41798 -0.058258873 -0.14062759 0.022858373 -0.057007405 -410.41798 0 10300 -410.41798 -410.41798 -0.34060611 -0.50090616 -0.14665025 -0.37426193 -410.41798 0 10400 -410.41798 -410.41798 0.0069542055 -0.013038308 -0.012385338 0.046286262 -410.41798 0 10500 -410.41798 -410.41798 5.4358517e-06 -0.00071439171 -0.00084461618 0.0015753155 -410.41798 0 10600 -410.41798 -410.41798 2.9842704e-05 2.9472255e-05 3.0350663e-05 2.9705195e-05 -410.41798 0 10700 -410.41798 -410.41798 -2.9824346e-08 -6.4549041e-08 -3.9337343e-08 1.4413344e-08 -410.41798 0 10703 -410.41798 -410.41798 1.1431466e-09 5.1020113e-09 -2.6822466e-10 -1.4043469e-09 -410.41798 0 Loop time of 0.69215 on 1 procs for 833 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417837802 -410.417981386 -410.417981386 Force two-norm initial, final = 0.156842 8.00409e-12 Force max component initial, final = 0.125437 4.36448e-12 Final line search alpha, max atom move = 1 4.36448e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5943 | 0.5943 | 0.5943 | 0.0 | 85.86 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 1.53 Comm | 0.020229 | 0.020229 | 0.020229 | 0.0 | 2.92 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.13 Other | | 0.06598 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10703 -410.44019 -410.44019 -111.3031 67.717952 -159.25917 -242.36808 -410.44019 0 10800 -410.44074 -410.44074 -1.9067902 -0.012236201 7.8508745 -13.559009 -410.44074 0 10900 -410.44075 -410.44075 0.4434394 0.30402834 0.4606232 0.56566666 -410.44075 0 11000 -410.44076 -410.44076 -0.043110215 -0.33654601 0.10252474 0.10469062 -410.44076 0 11081 -410.44076 -410.44076 -0.043904326 -0.02808992 -0.015910486 -0.087712573 -410.44076 0 Loop time of 0.489118 on 1 procs for 378 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440187791 -410.440755109 -410.440755109 Force two-norm initial, final = 0.265031 8.53598e-05 Force max component initial, final = 0.207336 7.50378e-05 Final line search alpha, max atom move = 1 7.50378e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40128 | 0.40128 | 0.40128 | 0.0 | 82.04 Neigh | 0.032487 | 0.032487 | 0.032487 | 0.0 | 6.64 Comm | 0.010843 | 0.010843 | 0.010843 | 0.0 | 2.22 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.08 Other | | 0.04406 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11081 -410.46995 -410.46995 -74.026077 242.65013 -203.84008 -260.88828 -410.46995 0 11100 -410.47057 -410.47057 -49.891777 -38.604205 6.5631353 -117.63426 -410.47057 0 11200 -410.47075 -410.47075 -1.6093806 0.91836317 2.4852172 -8.2317222 -410.47075 0 11300 -410.47075 -410.47075 -0.66035475 -1.2298749 0.3665341 -1.1177235 -410.47075 0 11400 -410.47076 -410.47076 0.19108565 0.5199816 0.49455941 -0.44128405 -410.47076 0 11500 -410.47076 -410.47076 0.54647831 0.19234607 0.60731055 0.83977831 -410.47076 0 11600 -410.47076 -410.47076 0.0096647673 0.0083790087 0.014676511 0.0059387823 -410.47076 0 11700 -410.47076 -410.47076 0.00054519116 0.00033784464 0.00081226427 0.00048546458 -410.47076 0 11800 -410.47076 -410.47076 0.00043824842 0.00054004757 0.00034758125 0.00042711643 -410.47076 0 11900 -410.47076 -410.47076 9.2036388e-08 1.2948959e-07 8.0982498e-08 6.5637074e-08 -410.47076 0 12000 -410.47076 -410.47076 4.7474469e-09 -3.1064976e-09 2.4979739e-08 -7.6309003e-09 -410.47076 0 12064 -410.47076 -410.47076 1.1551647e-09 4.8256098e-09 -3.1169399e-09 1.7568244e-09 -410.47076 0 Loop time of 0.787567 on 1 procs for 983 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469954883 -410.470755308 -410.470755308 Force two-norm initial, final = 0.36117 5.34024e-12 Force max component initial, final = 0.223144 4.12599e-12 Final line search alpha, max atom move = 1 4.12599e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64226 | 0.64226 | 0.64226 | 0.0 | 81.55 Neigh | 0.047827 | 0.047827 | 0.047827 | 0.0 | 6.07 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 2.99 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.12 Other | | 0.07276 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12064 -410.50358 -410.50358 -90.982083 308.98987 -268.26717 -313.66896 -410.50358 0 12100 -410.5042 -410.5042 14.674046 12.992945 26.153138 4.8760536 -410.5042 0 12200 -410.50423 -410.50423 0.76977474 1.5502507 2.0668811 -1.3078076 -410.50423 0 12300 -410.50423 -410.50423 -0.026089883 0.39215068 -0.38409964 -0.08632068 -410.50423 0 12400 -410.50423 -410.50423 0.0053008061 0.013061386 0.04118938 -0.038348348 -410.50423 0 12500 -410.50423 -410.50423 3.3886483e-05 4.9696171e-05 7.530578e-06 4.4432699e-05 -410.50423 0 12505 -410.50423 -410.50423 -3.6472695e-06 6.1440869e-05 -0.00011109551 3.8712831e-05 -410.50423 0 Loop time of 0.327892 on 1 procs for 441 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503584071 -410.50422577 -410.50422577 Force two-norm initial, final = 0.451432 1.15277e-07 Force max component initial, final = 0.268254 9.50195e-08 Final line search alpha, max atom move = 1 9.50195e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26617 | 0.26617 | 0.26617 | 0.0 | 81.18 Neigh | 0.01458 | 0.01458 | 0.01458 | 0.0 | 4.45 Comm | 0.01153 | 0.01153 | 0.01153 | 0.0 | 3.52 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.14 Other | | 0.03507 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12505 -410.53555 -410.53555 -92.511615 358.08026 -321.22324 -314.39187 -410.53555 0 12600 -410.5362 -410.5362 -0.88003734 -0.99475583 -2.2527282 0.60737202 -410.5362 0 12700 -410.5362 -410.5362 -0.15974109 0.67137446 -0.73441302 -0.41618472 -410.5362 0 12800 -410.5362 -410.5362 -0.7155959 -1.0654909 -0.52409869 -0.55719816 -410.5362 0 12900 -410.5362 -410.5362 0.71160664 0.46725361 0.79960878 0.86795753 -410.5362 0 13000 -410.5362 -410.5362 0.023073999 -0.062223798 0.066885734 0.064560062 -410.5362 0 13083 -410.5362 -410.5362 -0.034736499 -0.0063345013 -0.061220515 -0.036654481 -410.5362 0 Loop time of 0.841615 on 1 procs for 578 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535554348 -410.53620355 -410.53620355 Force two-norm initial, final = 0.500534 6.59919e-05 Force max component initial, final = 0.306213 5.23607e-05 Final line search alpha, max atom move = 1 5.23607e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69307 | 0.69307 | 0.69307 | 0.0 | 82.35 Neigh | 0.036773 | 0.036773 | 0.036773 | 0.0 | 4.37 Comm | 0.027595 | 0.027595 | 0.027595 | 0.0 | 3.28 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.07 Other | | 0.08349 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13083 -410.56135 -410.56135 -160.28503 331.29906 -374.48515 -437.669 -410.56135 0 13100 -410.56202 -410.56202 19.46469 -37.258117 58.551342 37.100845 -410.56202 0 13200 -410.56219 -410.56219 -2.1750764 -0.99687329 6.320709 -11.849065 -410.56219 0 13300 -410.56219 -410.56219 0.22485432 0.21443162 0.25945025 0.2006811 -410.56219 0 13400 -410.56219 -410.56219 -0.010071403 -0.011769544 -0.0091860966 -0.0092585676 -410.56219 0 13500 -410.56219 -410.56219 3.5792381e-06 4.1634305e-06 2.3112031e-05 -1.6537747e-05 -410.56219 0 13554 -410.56219 -410.56219 -1.1077913e-05 -1.2476713e-05 -1.0520443e-05 -1.0236584e-05 -410.56219 0 Loop time of 0.605453 on 1 procs for 471 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.561354318 -410.562193392 -410.562193392 Force two-norm initial, final = 0.575636 1.75751e-08 Force max component initial, final = 0.374247 1.06638e-08 Final line search alpha, max atom move = 1 1.06638e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48513 | 0.48513 | 0.48513 | 0.0 | 80.13 Neigh | 0.017065 | 0.017065 | 0.017065 | 0.0 | 2.82 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 2.02 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.08 Other | | 0.09045 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13554 -410.57596 -410.57596 -125.28287 342.58324 -398.80229 -319.62956 -410.57596 0 13600 -410.57643 -410.57643 34.579157 49.326138 52.188464 2.2228695 -410.57643 0 13700 -410.57648 -410.57648 1.3905844 -8.5015001 9.6276258 3.0456276 -410.57648 0 13800 -410.57649 -410.57649 1.0791626 3.3288976 0.078055845 -0.1694655 -410.57649 0 13900 -410.57649 -410.57649 -0.11743383 0.11372333 -0.60427651 0.13825168 -410.57649 0 14000 -410.57649 -410.57649 0.42543877 0.73356003 -0.080972127 0.62372842 -410.57649 0 14100 -410.57649 -410.57649 0.048855147 -0.010272787 -0.10733463 0.26417285 -410.57649 0 14200 -410.57649 -410.57649 0.0096387911 0.030640246 -0.00078970322 -0.00093416908 -410.57649 0 14300 -410.57649 -410.57649 -0.030674216 -0.016598757 -0.041756425 -0.033667467 -410.57649 0 14400 -410.57649 -410.57649 -4.1102891e-07 4.2551058e-06 -7.618509e-07 -4.7263416e-06 -410.57649 0 14500 -410.57649 -410.57649 4.6969873e-07 -3.6469519e-07 1.1987644e-07 1.6539149e-06 -410.57649 0 14575 -410.57649 -410.57649 -1.0826934e-09 -6.0981905e-10 -6.712287e-10 -1.9670323e-09 -410.57649 0 Loop time of 1.00598 on 1 procs for 1021 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575957404 -410.576490017 -410.576490017 Force two-norm initial, final = 0.529778 2.62024e-12 Force max component initial, final = 0.340972 1.6819e-12 Final line search alpha, max atom move = 1 1.6819e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81548 | 0.81548 | 0.81548 | 0.0 | 81.06 Neigh | 0.035424 | 0.035424 | 0.035424 | 0.0 | 3.52 Comm | 0.026735 | 0.026735 | 0.026735 | 0.0 | 2.66 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.11 Other | | 0.127 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14575 -410.57178 -410.57178 7.9510882 378.08739 -388.93022 34.6961 -410.57178 0 14600 -410.57191 -410.57191 -3.6287862 -4.4487303 -1.7600276 -4.6776007 -410.57191 0 14700 -410.57191 -410.57191 -2.9665476 -4.1113595 -3.3090873 -1.4791961 -410.57191 0 14800 -410.57191 -410.57191 0.011733124 0.013547793 0.026155916 -0.0045043379 -410.57191 0 14900 -410.57191 -410.57191 0.00044306463 0.0020655467 0.00093058402 -0.0016669368 -410.57191 0 15000 -410.57191 -410.57191 2.2013957e-08 -3.4396159e-08 1.6937993e-07 -6.8941897e-08 -410.57191 0 15100 -410.57191 -410.57191 -4.5678476e-08 -3.4935713e-08 -2.3428413e-08 -7.8671301e-08 -410.57191 0 15138 -410.57191 -410.57191 -4.4521302e-09 -5.3517279e-09 -4.1357832e-09 -3.8688794e-09 -410.57191 0 Loop time of 0.67193 on 1 procs for 563 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.571784317 -410.571914445 -410.571914445 Force two-norm initial, final = 0.465169 7.31375e-12 Force max component initial, final = 0.3325 4.57377e-12 Final line search alpha, max atom move = 1 4.57377e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59744 | 0.59744 | 0.59744 | 0.0 | 88.91 Neigh | 0.0033138 | 0.0033138 | 0.0033138 | 0.0 | 0.49 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 2.01 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.09 Other | | 0.05692 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15138 -410.54377 -410.54377 183.80816 400.05645 -349.61716 500.9852 -410.54377 0 15200 -410.54481 -410.54481 5.6526346 5.6611579 5.6148361 5.6819096 -410.54481 0 15300 -410.54487 -410.54487 -4.8784048 -1.7201638 -9.9059845 -3.0090661 -410.54487 0 15400 -410.54487 -410.54487 1.744472 1.5720922 1.6892178 1.9721059 -410.54487 0 15500 -410.54487 -410.54487 -0.067406694 -0.10551813 -0.57281393 0.47611198 -410.54487 0 15600 -410.54487 -410.54487 0.00062435844 -0.0012265573 0.0084034267 -0.005303794 -410.54487 0 15700 -410.54487 -410.54487 -0.00030732617 0.0043279199 -0.00055497124 -0.0046949272 -410.54487 0 15800 -410.54487 -410.54487 -7.2035204e-05 -0.0003000455 0.00023075061 -0.00014681072 -410.54487 0 15900 -410.54487 -410.54487 2.0085152e-09 6.7510276e-08 -2.3359581e-09 -5.9148772e-08 -410.54487 0 16000 -410.54487 -410.54487 -2.9175231e-09 2.3657095e-09 1.4019125e-09 -1.2520191e-08 -410.54487 0 16068 -410.54487 -410.54487 -6.8328621e-09 -5.4709848e-09 -3.8964069e-09 -1.1131195e-08 -410.54487 0 Loop time of 1.15077 on 1 procs for 930 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.543767539 -410.544873163 -410.544873163 Force two-norm initial, final = 0.633549 1.11655e-11 Force max component initial, final = 0.428297 9.51511e-12 Final line search alpha, max atom move = 1 9.51511e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97256 | 0.97256 | 0.97256 | 0.0 | 84.51 Neigh | 0.015913 | 0.015913 | 0.015913 | 0.0 | 1.38 Comm | 0.049822 | 0.049822 | 0.049822 | 0.0 | 4.33 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.08 Other | | 0.1113 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16068 -410.49179 -410.49179 246.43596 312.7741 -311.24109 737.77487 -410.49179 0 16100 -410.4939 -410.4939 107.26103 -6.0309167 192.59594 135.21807 -410.4939 0 16200 -410.49403 -410.49403 -0.22003662 -0.79858883 0.85066303 -0.71218407 -410.49403 0 16300 -410.49404 -410.49404 -0.031892892 -0.053714165 0.29345083 -0.33541534 -410.49404 0 16400 -410.49404 -410.49404 0.23007814 0.16389007 0.20989186 0.31645247 -410.49404 0 16500 -410.49404 -410.49404 1.3606387e-05 -5.8546656e-07 6.0385737e-05 -1.8981109e-05 -410.49404 0 16600 -410.49404 -410.49404 -8.4267436e-07 -1.1308298e-06 -9.6396403e-07 -4.3322929e-07 -410.49404 0 16700 -410.49404 -410.49404 7.2493398e-09 4.8932945e-09 4.6889845e-09 1.216574e-08 -410.49404 0 16736 -410.49404 -410.49404 -2.1887355e-09 -2.1787657e-09 -3.1155712e-09 -1.2718696e-09 -410.49404 0 Loop time of 0.75174 on 1 procs for 668 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491785957 -410.494035323 -410.494035323 Force two-norm initial, final = 0.755561 4.11786e-12 Force max component initial, final = 0.63081 2.66516e-12 Final line search alpha, max atom move = 1 2.66516e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58633 | 0.58633 | 0.58633 | 0.0 | 78.00 Neigh | 0.034811 | 0.034811 | 0.034811 | 0.0 | 4.63 Comm | 0.04002 | 0.04002 | 0.04002 | 0.0 | 5.32 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.08979 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16736 -410.41629 -410.41629 227.59814 155.19809 -276.22558 803.8219 -410.41629 0 16800 -410.41953 -410.41953 37.717279 17.460337 49.122246 46.569256 -410.41953 0 16900 -410.41963 -410.41963 -0.64480956 -1.2051728 -1.2964631 0.56720722 -410.41963 0 17000 -410.41965 -410.41965 -3.4823554 -5.4046947 -3.5106401 -1.5317314 -410.41965 0 17100 -410.41965 -410.41965 1.2116009 1.0875629 1.2896896 1.2575504 -410.41965 0 17200 -410.41965 -410.41965 -0.022201105 -0.16964453 -0.37400782 0.47704903 -410.41965 0 17300 -410.41965 -410.41965 -0.35199328 -0.26316736 -0.45888191 -0.33393056 -410.41965 0 17400 -410.41965 -410.41965 -0.045599558 -0.096232947 -0.064800501 0.024234774 -410.41965 0 17500 -410.41965 -410.41965 -0.006304412 -0.0018487591 -0.0098740466 -0.0071904301 -410.41965 0 17600 -410.41965 -410.41965 -1.6878914e-06 1.3386383e-05 -9.7842915e-06 -8.665766e-06 -410.41965 0 17700 -410.41965 -410.41965 -7.5896112e-07 -7.0949826e-07 -7.6563192e-07 -8.0175318e-07 -410.41965 0 17800 -410.41965 -410.41965 -6.5669644e-10 -3.3776494e-09 1.0745424e-09 3.3301768e-10 -410.41965 0 17897 -410.41965 -410.41965 -1.4944523e-10 -5.8205631e-11 1.0750048e-09 -1.4651349e-09 -410.41965 0 Loop time of 1.06054 on 1 procs for 1161 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416294798 -410.41964642 -410.41964642 Force two-norm initial, final = 0.774855 1.98753e-12 Force max component initial, final = 0.687404 1.25263e-12 Final line search alpha, max atom move = 1 1.25263e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89145 | 0.89145 | 0.89145 | 0.0 | 84.06 Neigh | 0.035177 | 0.035177 | 0.035177 | 0.0 | 3.32 Comm | 0.027411 | 0.027411 | 0.027411 | 0.0 | 2.58 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.10 Other | | 0.1052 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17897 -410.32257 -410.32257 288.08149 59.450262 -218.85943 1023.6536 -410.32257 0 17900 -410.32328 -410.32328 565.78735 230.09358 359.0195 1108.249 -410.32328 0 18000 -410.32806 -410.32806 -22.436271 -12.972395 -23.131796 -31.204622 -410.32806 0 18100 -410.32808 -410.32808 -0.99986548 -1.5917273 -1.4896757 0.081806507 -410.32808 0 18200 -410.32808 -410.32808 -0.48134597 -0.96948647 0.39289055 -0.86744198 -410.32808 0 18300 -410.32808 -410.32808 -0.33191714 -0.3782323 -0.23356835 -0.38395077 -410.32808 0 18400 -410.32808 -410.32808 -0.078060879 -0.15927383 0.030791028 -0.10569983 -410.32808 0 18500 -410.32808 -410.32808 -0.42572854 0.15711633 -0.49167574 -0.9426262 -410.32808 0 18600 -410.32808 -410.32808 -0.011488966 -0.016971336 0.047707974 -0.065203535 -410.32808 0 18700 -410.32808 -410.32808 -0.0022410281 -0.0057209328 -0.0038714466 0.002869295 -410.32808 0 18738 -410.32808 -410.32808 -0.00030371394 -0.0024226068 -0.00045797152 0.0019694364 -410.32808 0 Loop time of 0.694743 on 1 procs for 841 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322572366 -410.328081788 -410.328081788 Force two-norm initial, final = 0.942968 6.31003e-06 Force max component initial, final = 0.875604 2.07314e-06 Final line search alpha, max atom move = 1 2.07314e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53487 | 0.53487 | 0.53487 | 0.0 | 76.99 Neigh | 0.038417 | 0.038417 | 0.038417 | 0.0 | 5.53 Comm | 0.036645 | 0.036645 | 0.036645 | 0.0 | 5.27 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.11 Other | | 0.08389 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18738 -410.2189 -410.2189 329.31193 -26.342091 -163.3025 1177.5804 -410.2189 0 18800 -410.2253 -410.2253 -2.137921 -0.10786804 0.77676018 -7.0826551 -410.2253 0 18900 -410.22539 -410.22539 -3.3512705 -0.87984814 -3.0795302 -6.094433 -410.22539 0 19000 -410.22539 -410.22539 -5.8607402 -6.867281 -3.8540341 -6.8609055 -410.22539 0 19100 -410.22539 -410.22539 0.11961778 0.1870968 0.30715453 -0.135398 -410.22539 0 19200 -410.22539 -410.22539 -0.20571392 0.12889341 -1.2047652 0.45872999 -410.22539 0 19300 -410.22539 -410.22539 -0.038204322 -0.0076563533 -0.033533354 -0.073423258 -410.22539 0 19400 -410.22539 -410.22539 0.021734138 0.0068126524 0.023978263 0.034411499 -410.22539 0 19500 -410.22539 -410.22539 -1.3257636e-05 2.5685787e-06 2.4635738e-05 -6.6977223e-05 -410.22539 0 19539 -410.22539 -410.22539 -1.5838144e-05 -0.00016297149 -0.0001249546 0.00024041166 -410.22539 0 Loop time of 0.727376 on 1 procs for 801 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218901098 -410.225390078 -410.225390078 Force two-norm initial, final = 1.06954 2.71585e-07 Force max component initial, final = 1.00756 2.05646e-07 Final line search alpha, max atom move = 1 2.05646e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54888 | 0.54888 | 0.54888 | 0.0 | 75.46 Neigh | 0.063846 | 0.063846 | 0.063846 | 0.0 | 8.78 Comm | 0.059048 | 0.059048 | 0.059048 | 0.0 | 8.12 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.05473 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19539 -410.11029 -410.11029 353.22712 -94.890864 -115.15615 1269.7284 -410.11029 0 19600 -410.11745 -410.11745 -8.4215565 -8.6776454 -14.122193 -2.4648315 -410.11745 0 19700 -410.11756 -410.11756 -9.0591012 0.59129702 -29.105622 1.3370217 -410.11756 0 19800 -410.11757 -410.11757 1.9542009 1.0535658 2.7080903 2.1009465 -410.11757 0 19900 -410.11757 -410.11757 0.10717648 0.085796757 0.13026514 0.10546756 -410.11757 0 20000 -410.11757 -410.11757 1.5326623e-05 0.0001348061 -3.9342089e-05 -4.9484141e-05 -410.11757 0 20100 -410.11757 -410.11757 1.933331e-08 4.2797838e-08 7.1880495e-08 -5.6678403e-08 -410.11757 0 20200 -410.11757 -410.11757 -1.3491453e-08 -6.8879129e-09 -1.9691241e-08 -1.3895204e-08 -410.11757 0 20299 -410.11757 -410.11757 -7.6918241e-10 -3.3077077e-09 1.6605046e-10 8.3410999e-10 -410.11757 0 Loop time of 1.00794 on 1 procs for 760 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110294964 -410.117566495 -410.117566495 Force two-norm initial, final = 1.14869 3.95051e-12 Force max component initial, final = 1.0867 2.83236e-12 Final line search alpha, max atom move = 1 2.83236e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83292 | 0.83292 | 0.83292 | 0.0 | 82.64 Neigh | 0.028508 | 0.028508 | 0.028508 | 0.0 | 2.83 Comm | 0.018735 | 0.018735 | 0.018735 | 0.0 | 1.86 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.07 Other | | 0.1269 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20299 -410.00422 -410.00422 442.64704 -5.5092294 -8.0631517 1341.5135 -410.00422 0 20300 -410.0046 -410.0046 -423.97504 -544.97682 -534.44734 -192.50095 -410.0046 0 20400 -410.01204 -410.01204 -3.310164 33.446165 -18.577263 -24.799394 -410.01204 0 20500 -410.01209 -410.01209 0.072151758 -1.0687281 3.5169164 -2.231733 -410.01209 0 20600 -410.01209 -410.01209 0.054995759 0.002824805 0.034361863 0.12780061 -410.01209 0 20700 -410.01209 -410.01209 0.028278425 0.0049866683 0.021225284 0.058623324 -410.01209 0 20800 -410.01209 -410.01209 0.00039848027 0.00027182464 0.00053940752 0.00038420866 -410.01209 0 20900 -410.01209 -410.01209 4.1374613e-07 1.1002577e-06 1.0748503e-06 -9.3386962e-07 -410.01209 0 20903 -410.01209 -410.01209 1.599708e-07 1.4259966e-06 -1.3798511e-07 -8.0809913e-07 -410.01209 0 Loop time of 0.610449 on 1 procs for 604 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.004218679 -410.012087625 -410.012087625 Force two-norm initial, final = 1.2047 1.41588e-09 Force max component initial, final = 1.14848 1.22148e-09 Final line search alpha, max atom move = 1 1.22148e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4563 | 0.4563 | 0.4563 | 0.0 | 74.75 Neigh | 0.075361 | 0.075361 | 0.075361 | 0.0 | 12.35 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 2.35 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.10 Other | | 0.06371 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20903 -409.90692 -409.90692 334.74964 -180.99955 -52.886429 1238.1349 -409.90692 0 21000 -409.91348 -409.91348 49.940687 17.73275 88.597802 43.491509 -409.91348 0 21100 -409.9135 -409.9135 0.42938267 0.29372694 0.447546 0.54687507 -409.9135 0 21200 -409.9135 -409.9135 -0.26437298 0.25986256 -1.744745 0.6917635 -409.9135 0 21300 -409.9135 -409.9135 2.5226383e-06 -1.0655454e-05 -6.730048e-05 8.5523849e-05 -409.9135 0 21400 -409.9135 -409.9135 -2.8444533e-08 -3.1772731e-07 1.6302903e-07 6.9364681e-08 -409.9135 0 21500 -409.9135 -409.9135 -8.8332526e-08 -7.9109676e-08 -1.0050931e-07 -8.5378592e-08 -409.9135 0 21600 -409.9135 -409.9135 -2.9921708e-11 -4.9443982e-09 5.5785234e-10 4.2967807e-09 -409.9135 0 21617 -409.9135 -409.9135 -3.8434858e-09 -2.9986831e-09 -5.0536441e-09 -3.4781301e-09 -409.9135 0 Loop time of 0.498036 on 1 procs for 714 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.906916549 -409.913504982 -409.913504982 Force two-norm initial, final = 1.12227 6.01562e-12 Force max component initial, final = 1.06038 4.32942e-12 Final line search alpha, max atom move = 1 4.32942e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39643 | 0.39643 | 0.39643 | 0.0 | 79.60 Neigh | 0.032403 | 0.032403 | 0.032403 | 0.0 | 6.51 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 3.57 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.14 Other | | 0.05062 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21617 -409.81745 -409.81745 311.92025 -186.92074 -29.002116 1151.6836 -409.81745 0 21700 -409.823 -409.823 -1.7998731 -2.5556068 2.3628817 -5.2068943 -409.823 0 21800 -409.82306 -409.82306 0.44880006 0.19086651 1.1339201 0.021613538 -409.82306 0 21900 -409.82306 -409.82306 0.1589643 0.0051120856 0.20570771 0.26607312 -409.82306 0 21911 -409.82306 -409.82306 -0.055410083 -0.035890311 -0.062852932 -0.067487007 -409.82306 0 Loop time of 0.410208 on 1 procs for 294 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.817449826 -409.823064301 -409.823064301 Force two-norm initial, final = 1.04479 0.000126155 Force max component initial, final = 0.986656 5.7807e-05 Final line search alpha, max atom move = 1 5.7807e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34663 | 0.34663 | 0.34663 | 0.0 | 84.50 Neigh | 0.019835 | 0.019835 | 0.019835 | 0.0 | 4.84 Comm | 0.007652 | 0.007652 | 0.007652 | 0.0 | 1.87 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.06 Other | | 0.03578 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21911 -409.73853 -409.73853 279.8276 -178.14313 -12.328047 1029.954 -409.73853 0 22000 -409.74291 -409.74291 -3.2417295 4.8549878 -6.9579733 -7.622203 -409.74291 0 22100 -409.74298 -409.74298 -0.52665168 -1.3530342 -0.97318187 0.74626106 -409.74298 0 22200 -409.74298 -409.74298 -0.8216936 1.1229845 -2.120001 -1.4680643 -409.74298 0 22300 -409.74298 -409.74298 0.04010652 0.041469503 0.13675567 -0.057905614 -409.74298 0 22400 -409.74298 -409.74298 3.7568449e-05 0.0046288327 -0.0033372967 -0.0011788307 -409.74298 0 22500 -409.74298 -409.74298 0.0012618337 -0.0012260288 0.00033180832 0.0046797215 -409.74298 0 22600 -409.74298 -409.74298 9.1099337e-06 9.0962155e-06 1.106738e-05 7.166206e-06 -409.74298 0 22700 -409.74298 -409.74298 -9.8947661e-09 -1.2749076e-08 2.6192524e-09 -1.9554474e-08 -409.74298 0 22800 -409.74298 -409.74298 1.9245501e-09 2.6243035e-11 4.7593307e-09 9.8807669e-10 -409.74298 0 22891 -409.74298 -409.74298 3.4435134e-09 -3.4535353e-09 7.4502294e-09 6.333846e-09 -409.74298 0 Loop time of 1.0513 on 1 procs for 980 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.73852548 -409.742975822 -409.742975822 Force two-norm initial, final = 0.934981 8.93691e-12 Force max component initial, final = 0.88264 6.38622e-12 Final line search alpha, max atom move = 1 6.38622e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90144 | 0.90144 | 0.90144 | 0.0 | 85.75 Neigh | 0.019694 | 0.019694 | 0.019694 | 0.0 | 1.87 Comm | 0.038866 | 0.038866 | 0.038866 | 0.0 | 3.70 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.09 Other | | 0.09012 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22891 -409.67131 -409.67131 241.59181 -158.33655 -1.2308852 884.34286 -409.67131 0 22900 -409.67375 -409.67375 -239.49448 -508.04577 96.90908 -307.34673 -409.67375 0 23000 -409.67457 -409.67457 -1.6028938 -5.6726137 -5.225679 6.0896114 -409.67457 0 23100 -409.67458 -409.67458 0.35646527 0.26031136 -0.4162468 1.2253312 -409.67458 0 23200 -409.67458 -409.67458 0.014841075 -0.03668761 0.044249639 0.036961197 -409.67458 0 23300 -409.67458 -409.67458 0.00022331556 0.00063043694 0.00059978712 -0.00056027736 -409.67458 0 23400 -409.67458 -409.67458 -7.5771952e-09 2.5684961e-08 1.6361651e-09 -5.0052712e-08 -409.67458 0 23500 -409.67458 -409.67458 -1.5661565e-09 -4.5527259e-11 -9.4285754e-09 4.775633e-09 -409.67458 0 23570 -409.67458 -409.67458 3.1040764e-09 2.6474244e-09 5.6726119e-09 9.92193e-10 -409.67458 0 Loop time of 0.813528 on 1 procs for 679 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.671306288 -409.674575581 -409.674575581 Force two-norm initial, final = 0.803066 5.64293e-12 Force max component initial, final = 0.758071 4.86371e-12 Final line search alpha, max atom move = 1 4.86371e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6574 | 0.6574 | 0.6574 | 0.0 | 80.81 Neigh | 0.051473 | 0.051473 | 0.051473 | 0.0 | 6.33 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 1.86 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.08 Other | | 0.08875 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23570 -409.6164 -409.6164 199.3285 -130.92227 5.4596127 723.44814 -409.6164 0 23600 -409.61842 -409.61842 -63.919661 -60.796865 22.370464 -153.33258 -409.61842 0 23700 -409.61859 -409.61859 -0.61286385 -1.1511283 -0.029163858 -0.65829935 -409.61859 0 23800 -409.61859 -409.61859 -0.5329047 0.28299348 -1.4667836 -0.41492402 -409.61859 0 23900 -409.61859 -409.61859 -0.63279205 -0.44488939 -1.4559487 0.0024619834 -409.61859 0 24000 -409.61859 -409.61859 0.17867435 0.25074452 0.38343096 -0.098152439 -409.61859 0 24100 -409.61859 -409.61859 0.18669711 0.15603934 0.15501101 0.24904099 -409.61859 0 24200 -409.61859 -409.61859 0.010042338 -0.091614795 0.068600852 0.053140957 -409.61859 0 24300 -409.61859 -409.61859 -0.013603467 -0.018978574 -0.10223209 0.080400267 -409.61859 0 24400 -409.61859 -409.61859 -1.4501356e-06 -1.354595e-06 2.6762873e-06 -5.6720991e-06 -409.61859 0 24497 -409.61859 -409.61859 7.4568062e-08 -9.7586202e-08 3.1757016e-08 2.8953337e-07 -409.61859 0 Loop time of 0.741929 on 1 procs for 927 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.616396495 -409.618587983 -409.618587983 Force two-norm initial, final = 0.656916 3.97075e-10 Force max component initial, final = 0.620307 2.48236e-10 Final line search alpha, max atom move = 1 2.48236e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63524 | 0.63524 | 0.63524 | 0.0 | 85.62 Neigh | 0.018076 | 0.018076 | 0.018076 | 0.0 | 2.44 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 2.86 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.11 Other | | 0.06637 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24497 -409.57405 -409.57405 154.76528 -98.538816 8.9717055 553.86294 -409.57405 0 24500 -409.57425 -409.57425 285.51396 199.03548 59.476982 598.0294 -409.57425 0 24600 -409.57533 -409.57533 -1.9882523 -1.3904203 -2.7268359 -1.8475006 -409.57533 0 24700 -409.57534 -409.57534 0.0024811597 -1.2559035 0.01664584 1.2467011 -409.57534 0 24800 -409.57534 -409.57534 0.023034308 -0.10223111 0.11124167 0.060092358 -409.57534 0 24900 -409.57534 -409.57534 -0.00025229215 -0.0036332984 -0.0026879912 0.0055644132 -409.57534 0 24974 -409.57534 -409.57534 -4.3804058e-07 -9.0402979e-07 -1.0420336e-07 -3.0588857e-07 -409.57534 0 Loop time of 0.370869 on 1 procs for 477 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.574048359 -409.575342707 -409.575342707 Force two-norm initial, final = 0.502629 9.1479e-10 Force max component initial, final = 0.475001 7.755e-10 Final line search alpha, max atom move = 1 7.755e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24735 | 0.24735 | 0.24735 | 0.0 | 66.69 Neigh | 0.068414 | 0.068414 | 0.068414 | 0.0 | 18.45 Comm | 0.011695 | 0.011695 | 0.011695 | 0.0 | 3.15 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.11 Other | | 0.0429 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24974 -409.54474 -409.54474 146.97452 -42.864517 77.434779 406.35328 -409.54474 0 25000 -409.5454 -409.5454 -8.9858177 -10.81898 11.529662 -27.668135 -409.5454 0 25100 -409.54548 -409.54548 0.37659388 1.611509 0.19978827 -0.68151564 -409.54548 0 25200 -409.54548 -409.54548 -0.086555654 -0.13519793 -0.16783482 0.043365782 -409.54548 0 25300 -409.54548 -409.54548 0.16756681 0.15590473 0.18610645 0.16068924 -409.54548 0 25400 -409.54548 -409.54548 0.00024281966 0.0039155233 0.0083919145 -0.011578979 -409.54548 0 25500 -409.54548 -409.54548 0.00046747369 0.00052556655 0.00053679042 0.00034006409 -409.54548 0 25600 -409.54548 -409.54548 6.6462023e-08 2.3592489e-07 9.5272489e-08 -1.3181131e-07 -409.54548 0 25678 -409.54548 -409.54548 1.433048e-09 1.6678516e-07 -1.5205222e-07 -1.0433795e-08 -409.54548 0 Loop time of 0.830607 on 1 procs for 704 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544738159 -409.545477903 -409.545477903 Force two-norm initial, final = 0.371167 1.95595e-10 Force max component initial, final = 0.348554 1.43097e-10 Final line search alpha, max atom move = 1 1.43097e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62197 | 0.62197 | 0.62197 | 0.0 | 74.88 Neigh | 0.019536 | 0.019536 | 0.019536 | 0.0 | 2.35 Comm | 0.040001 | 0.040001 | 0.040001 | 0.0 | 4.82 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.08 Other | | 0.1483 | | | 17.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25678 -409.53002 -409.53002 99.813597 72.848132 -3.132146 229.72481 -409.53002 0 25700 -409.53023 -409.53023 -4.567629 -5.0006987 -8.7273706 0.025182283 -409.53023 0 25800 -409.53025 -409.53025 -0.03187829 -2.2659178 2.0198129 0.15047007 -409.53025 0 25900 -409.53025 -409.53025 0.20532411 0.091173655 0.22955505 0.29524363 -409.53025 0 26000 -409.53025 -409.53025 -2.9552012e-05 -0.00028287053 -1.9137262e-05 0.00021335176 -409.53025 0 26048 -409.53025 -409.53025 -7.9630036e-06 -0.00055369716 0.00034517912 0.00018462902 -409.53025 0 Loop time of 0.343948 on 1 procs for 370 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.53001808 -409.53025485 -409.53025485 Force two-norm initial, final = 0.215022 5.86926e-07 Force max component initial, final = 0.197087 4.75057e-07 Final line search alpha, max atom move = 1 4.75057e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28879 | 0.28879 | 0.28879 | 0.0 | 83.96 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 5.39 Comm | 0.0088017 | 0.0088017 | 0.0088017 | 0.0 | 2.56 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.10 Other | | 0.02737 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14617 ave 14617 max 14617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14617 Ave neighs/atom = 126.009 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26048 -409.52853 -409.52853 6.1528458 -3.0712927 -2.3033295 23.83316 -409.52853 0 26100 -409.52854 -409.52854 0.41054065 0.85064387 -0.21060875 0.59158682 -409.52854 0 26200 -409.52854 -409.52854 0.13794358 -0.22765249 0.76974039 -0.12825716 -409.52854 0 26300 -409.52854 -409.52854 0.0060783971 0.042571315 0.0081044658 -0.03244059 -409.52854 0 26400 -409.52854 -409.52854 -9.6031973e-05 -0.0014434744 0.00044352503 0.0007118535 -409.52854 0 26500 -409.52854 -409.52854 -2.7259807e-06 -1.6929841e-06 -1.9764353e-06 -4.5085228e-06 -409.52854 0 26600 -409.52854 -409.52854 2.9688875e-08 2.4244522e-08 3.0568707e-08 3.4253395e-08 -409.52854 0 26662 -409.52854 -409.52854 -4.6732086e-10 4.2380827e-09 -1.8301767e-09 -3.8098685e-09 -409.52854 0 Loop time of 0.671152 on 1 procs for 614 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.528532215 -409.528544219 -409.528544219 Force two-norm initial, final = 0.0245672 5.51226e-12 Force max component initial, final = 0.0204491 3.63635e-12 Final line search alpha, max atom move = 1 3.63635e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58999 | 0.58999 | 0.58999 | 0.0 | 87.91 Neigh | 0.0043132 | 0.0043132 | 0.0043132 | 0.0 | 0.64 Comm | 0.028918 | 0.028918 | 0.028918 | 0.0 | 4.31 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.04714 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26662 -409.53959 -409.53959 -87.73408 -81.790076 -2.0531788 -179.35899 -409.53959 0 26700 -409.53973 -409.53973 -0.80387541 -14.811898 1.0797911 11.32048 -409.53973 0 26800 -409.53974 -409.53974 0.66876085 0.23955704 0.0039849653 1.7627405 -409.53974 0 26900 -409.53974 -409.53974 0.53162535 0.27868303 1.1241528 0.19204024 -409.53974 0 27000 -409.53974 -409.53974 0.25124196 0.59689452 -0.12387623 0.28070759 -409.53974 0 27100 -409.53974 -409.53974 -0.003019314 -0.0052473238 -0.030541486 0.026730868 -409.53974 0 27200 -409.53974 -409.53974 0.0003263591 0.0092347011 0.0052536378 -0.013509262 -409.53974 0 27300 -409.53974 -409.53974 1.4811407e-05 -0.00049328882 -0.00020288422 0.00074060726 -409.53974 0 27400 -409.53974 -409.53974 2.415694e-06 2.1571212e-06 2.6010121e-06 2.4889488e-06 -409.53974 0 27500 -409.53974 -409.53974 -1.2060052e-08 1.0575445e-08 -2.0775339e-08 -2.5980262e-08 -409.53974 0 27600 -409.53974 -409.53974 -3.2931378e-09 -6.445116e-09 -2.5931221e-10 -3.1749853e-09 -409.53974 0 27641 -409.53974 -409.53974 -1.3332623e-09 -2.4539547e-09 -1.4986518e-09 -4.7180394e-11 -409.53974 0 Loop time of 0.926119 on 1 procs for 979 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.539590539 -409.5397422 -409.5397422 Force two-norm initial, final = 0.175375 2.9469e-12 Force max component initial, final = 0.153893 2.10545e-12 Final line search alpha, max atom move = 1 2.10545e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76597 | 0.76597 | 0.76597 | 0.0 | 82.71 Neigh | 0.024773 | 0.024773 | 0.024773 | 0.0 | 2.67 Comm | 0.033624 | 0.033624 | 0.033624 | 0.0 | 3.63 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.10 Other | | 0.1006 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14585 ave 14585 max 14585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14585 Ave neighs/atom = 125.733 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27641 -409.5648 -409.5648 -169.15759 20.475341 -156.38654 -371.56156 -409.5648 0 27700 -409.56541 -409.56541 5.6048452 11.823649 14.295676 -9.3047894 -409.56541 0 27800 -409.56545 -409.56545 1.4209273 1.8076955 1.0952316 1.3598548 -409.56545 0 27900 -409.56545 -409.56545 -0.15770101 1.1726234 -1.0351421 -0.6105844 -409.56545 0 28000 -409.56545 -409.56545 0.024771547 0.35261197 -0.022798729 -0.2554986 -409.56545 0 28100 -409.56545 -409.56545 -0.017917815 -0.028679831 0.0066116963 -0.03168531 -409.56545 0 28136 -409.56545 -409.56545 -0.00095016015 -0.0031627833 -0.0059864647 0.0062987676 -409.56545 0 Loop time of 0.319355 on 1 procs for 495 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.56479969 -409.5654475 -409.5654475 Force two-norm initial, final = 0.358921 8.46094e-06 Force max component initial, final = 0.318778 5.4037e-06 Final line search alpha, max atom move = 1 5.4037e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25632 | 0.25632 | 0.25632 | 0.0 | 80.26 Neigh | 0.018616 | 0.018616 | 0.018616 | 0.0 | 5.83 Comm | 0.01133 | 0.01133 | 0.01133 | 0.0 | 3.55 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.14 Other | | 0.03256 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14593 Ave neighs/atom = 125.802 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28136 -409.604 -409.604 -128.7395 91.042978 -1.1005583 -476.16091 -409.604 0 28200 -409.605 -409.605 -14.585138 -14.42646 -28.46592 -0.86303468 -409.605 0 28300 -409.60502 -409.60502 0.79472793 -0.76367137 0.47815277 2.6697024 -409.60502 0 28400 -409.60502 -409.60502 -2.3165113 -3.8617267 -2.3705059 -0.71730143 -409.60502 0 28500 -409.60502 -409.60502 -0.018644818 0.12037688 -0.10934246 -0.066968875 -409.60502 0 28600 -409.60502 -409.60502 -0.025820035 -0.03471408 -0.016945254 -0.025800771 -409.60502 0 28700 -409.60502 -409.60502 -0.00014578952 -9.8774075e-05 3.1538413e-05 -0.00037013289 -409.60502 0 28800 -409.60502 -409.60502 -8.1985055e-08 -1.439154e-07 1.1595101e-07 -2.1799077e-07 -409.60502 0 28900 -409.60502 -409.60502 -2.1547718e-09 -1.0639408e-09 -2.0021311e-09 -3.3982435e-09 -409.60502 0 28990 -409.60502 -409.60502 1.1734875e-09 7.5728673e-10 2.8814144e-09 -1.1823857e-10 -409.60502 0 Loop time of 0.981507 on 1 procs for 854 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.603999529 -409.605023515 -409.605023515 Force two-norm initial, final = 0.432966 3.59162e-12 Force max component initial, final = 0.408445 2.47132e-12 Final line search alpha, max atom move = 1 2.47132e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82362 | 0.82362 | 0.82362 | 0.0 | 83.91 Neigh | 0.020883 | 0.020883 | 0.020883 | 0.0 | 2.13 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 2.05 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.09 Other | | 0.1159 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14601 ave 14601 max 14601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14601 Ave neighs/atom = 125.871 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28990 -409.65548 -409.65548 -176.55672 116.09848 -11.907926 -633.86073 -409.65548 0 29000 -409.65691 -409.65691 -129.01631 -311.7588 143.81379 -219.10393 -409.65691 0 29100 -409.6573 -409.6573 -1.8433069 -2.4297211 -2.8440973 -0.25610221 -409.6573 0 29200 -409.65731 -409.65731 -1.0365797 -3.7753528 2.1374871 -1.4718733 -409.65731 0 29300 -409.65731 -409.65731 -0.47560571 -0.42092185 -1.0458968 0.04000154 -409.65731 0 29400 -409.65731 -409.65731 -0.080400095 -0.039162103 0.044087708 -0.24612589 -409.65731 0 29500 -409.65731 -409.65731 -0.0044032501 -0.006326126 -0.0030197191 -0.0038639053 -409.65731 0 29600 -409.65731 -409.65731 1.4487096e-06 2.3094641e-05 -0.0001028974 8.4148889e-05 -409.65731 0 29700 -409.65731 -409.65731 9.6954649e-07 9.1375431e-07 9.5855393e-07 1.0363312e-06 -409.65731 0 29800 -409.65731 -409.65731 -4.4487002e-09 3.7123978e-08 -4.3760771e-08 -6.7093071e-09 -409.65731 0 29878 -409.65731 -409.65731 -2.0162421e-09 -4.1173976e-09 2.1665062e-10 -2.1479793e-09 -409.65731 0 Loop time of 0.704773 on 1 procs for 888 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.655476354 -409.657307405 -409.657307405 Force two-norm initial, final = 0.575677 4.54307e-12 Force max component initial, final = 0.543637 3.53026e-12 Final line search alpha, max atom move = 1 3.53026e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53249 | 0.53249 | 0.53249 | 0.0 | 75.56 Neigh | 0.04721 | 0.04721 | 0.04721 | 0.0 | 6.70 Comm | 0.052539 | 0.052539 | 0.052539 | 0.0 | 7.45 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.11 Other | | 0.0716 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29878 -409.71925 -409.71925 -214.2075 140.01838 -6.8832767 -775.7576 -409.71925 0 29900 -409.72182 -409.72182 -20.281076 84.406681 -135.35596 -9.8939517 -409.72182 0 30000 -409.72203 -409.72203 15.538011 23.691987 2.1182935 20.803752 -409.72203 0 30100 -409.72204 -409.72204 0.59897193 0.64930704 0.36566871 0.78194004 -409.72204 0 30200 -409.72204 -409.72204 0.20399787 0.09935831 0.20991115 0.30272415 -409.72204 0 30300 -409.72204 -409.72204 0.063118982 -0.026828987 -0.31594428 0.53213021 -409.72204 0 30400 -409.72204 -409.72204 0.00017587323 -8.2574519e-05 0.00034401277 0.00026618145 -409.72204 0 30500 -409.72204 -409.72204 3.5707682e-07 -1.1811368e-06 7.4044116e-08 2.1783231e-06 -409.72204 0 30600 -409.72204 -409.72204 -7.1049714e-08 -4.6781346e-08 -7.4492424e-08 -9.1875373e-08 -409.72204 0 30700 -409.72204 -409.72204 9.7833584e-10 3.3354871e-09 -5.8311634e-09 5.4306838e-09 -409.72204 0 30711 -409.72204 -409.72204 1.0006998e-09 7.0466616e-09 1.0618618e-08 -1.466318e-08 -409.72204 0 Loop time of 0.764464 on 1 procs for 833 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.719249632 -409.72203524 -409.72203524 Force two-norm initial, final = 0.704368 1.77358e-11 Force max component initial, final = 0.665202 1.25747e-11 Final line search alpha, max atom move = 1 1.25747e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60098 | 0.60098 | 0.60098 | 0.0 | 78.62 Neigh | 0.026862 | 0.026862 | 0.026862 | 0.0 | 3.51 Comm | 0.035347 | 0.035347 | 0.035347 | 0.0 | 4.62 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.10 Other | | 0.1003 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30711 -409.79474 -409.79474 -247.87117 157.25539 1.6628936 -902.53179 -409.79474 0 30800 -409.79856 -409.79856 12.65675 8.7491424 18.114517 11.106591 -409.79856 0 30900 -409.79858 -409.79858 1.2971749 1.1139853 2.2655922 0.51194713 -409.79858 0 31000 -409.79858 -409.79858 -0.20004678 -0.14071597 -0.31649764 -0.14292674 -409.79858 0 31100 -409.79858 -409.79858 0.35312084 0.43779395 0.29470497 0.32686362 -409.79858 0 31200 -409.79858 -409.79858 0.0017149369 0.0018890167 0.0015928229 0.0016629711 -409.79858 0 31300 -409.79858 -409.79858 1.0960641e-07 1.6491424e-06 1.0887986e-06 -2.4091217e-06 -409.79858 0 31400 -409.79858 -409.79858 8.5212493e-08 9.5986606e-08 1.1313547e-07 4.6515407e-08 -409.79858 0 31435 -409.79858 -409.79858 5.1483262e-09 1.1208558e-09 6.1814502e-09 8.1426726e-09 -409.79858 0 Loop time of 0.458313 on 1 procs for 724 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.7947404 -409.798581944 -409.798581944 Force two-norm initial, final = 0.81902 9.82574e-12 Force max component initial, final = 0.773721 6.98139e-12 Final line search alpha, max atom move = 1 6.98139e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37167 | 0.37167 | 0.37167 | 0.0 | 81.10 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 4.82 Comm | 0.016329 | 0.016329 | 0.016329 | 0.0 | 3.56 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.15 Other | | 0.04744 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31435 -409.88148 -409.88148 -322.32197 137.12058 15.257947 -1119.3444 -409.88148 0 31500 -409.88682 -409.88682 25.165192 -14.822785 150.70374 -60.385379 -409.88682 0 31600 -409.887 -409.887 -0.73535344 2.551126 -0.16150941 -4.5956769 -409.887 0 31700 -409.887 -409.887 -0.061615988 -0.34712663 0.21004187 -0.047763209 -409.887 0 31800 -409.887 -409.887 -0.019783003 -0.021414641 -0.01765158 -0.020282788 -409.887 0 31822 -409.887 -409.887 -8.8342884e-05 -0.00016738418 -0.00045298611 0.00035534164 -409.887 0 Loop time of 0.266789 on 1 procs for 387 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.881484708 -409.887004252 -409.887004252 Force two-norm initial, final = 1.00376 2.46733e-06 Force max component initial, final = 0.959325 5.10868e-07 Final line search alpha, max atom move = 1 5.10868e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20256 | 0.20256 | 0.20256 | 0.0 | 75.92 Neigh | 0.027532 | 0.027532 | 0.027532 | 0.0 | 10.32 Comm | 0.010146 | 0.010146 | 0.010146 | 0.0 | 3.80 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.13 Other | | 0.02613 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14625 ave 14625 max 14625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14625 Ave neighs/atom = 126.078 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31822 -409.97947 -409.97947 -348.73648 134.31263 35.565433 -1216.0875 -409.97947 0 31900 -409.98599 -409.98599 -7.043125 -14.920664 -6.7994679 0.59075698 -409.98599 0 32000 -409.98607 -409.98607 -0.20293603 6.1146611 -4.2078524 -2.5156168 -409.98607 0 32100 -409.98607 -409.98607 0.053081253 -0.242293 0.058530474 0.34300628 -409.98607 0 32200 -409.98607 -409.98607 -0.0003434269 0.0025189296 0.011922431 -0.015471641 -409.98607 0 32300 -409.98607 -409.98607 -5.421557e-05 0.00050643497 5.275203e-05 -0.00072183371 -409.98607 0 32400 -409.98607 -409.98607 -6.931115e-07 1.0785184e-07 4.6438934e-07 -2.6515757e-06 -409.98607 0 32500 -409.98607 -409.98607 -1.7452424e-07 -1.2882409e-07 -2.1067106e-07 -1.8407756e-07 -409.98607 0 32600 -409.98607 -409.98607 9.074505e-09 1.143591e-08 4.4409585e-09 1.1346647e-08 -409.98607 0 32690 -409.98607 -409.98607 -5.0744531e-09 -6.7833198e-09 -1.0763446e-08 2.3234067e-09 -409.98607 0 Loop time of 0.72402 on 1 procs for 868 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.979471386 -409.986067648 -409.986067648 Force two-norm initial, final = 1.08987 1.12208e-11 Force max component initial, final = 1.04188 9.2184e-12 Final line search alpha, max atom move = 1 9.2184e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57075 | 0.57075 | 0.57075 | 0.0 | 78.83 Neigh | 0.03298 | 0.03298 | 0.03298 | 0.0 | 4.56 Comm | 0.059926 | 0.059926 | 0.059926 | 0.0 | 8.28 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.11 Other | | 0.05946 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32690 -410.08559 -410.08559 -366.62595 72.210132 25.126817 -1197.2148 -410.08559 0 32700 -410.09114 -410.09114 102.18389 660.32297 177.54544 -531.31673 -410.09114 0 32800 -410.09263 -410.09263 -4.3943112 0.79109856 0.48226267 -14.456295 -410.09263 0 32900 -410.09263 -410.09263 0.34875944 0.079165682 -0.26351312 1.2306257 -410.09263 0 33000 -410.09263 -410.09263 -0.13590006 -0.086883538 -0.10195296 -0.21886369 -410.09263 0 33100 -410.09263 -410.09263 0.044169768 0.2063765 -0.10561075 0.031743547 -410.09263 0 33200 -410.09263 -410.09263 -0.0016231556 0.018199408 -0.011413193 -0.011655682 -410.09263 0 33220 -410.09263 -410.09263 -0.0045365605 0.00048913332 -0.0030559278 -0.011042887 -410.09263 0 Loop time of 0.356525 on 1 procs for 530 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.085585571 -410.092633553 -410.092633553 Force two-norm initial, final = 1.0748 1.01482e-05 Force max component initial, final = 1.02535 9.45946e-06 Final line search alpha, max atom move = 1 9.45946e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28024 | 0.28024 | 0.28024 | 0.0 | 78.60 Neigh | 0.026244 | 0.026244 | 0.026244 | 0.0 | 7.36 Comm | 0.013 | 0.013 | 0.013 | 0.0 | 3.65 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.13 Other | | 0.03645 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33220 -410.19697 -410.19697 -331.63332 57.849159 52.274608 -1105.0237 -410.19697 0 33300 -410.20396 -410.20396 -6.6793947 -7.5613143 -13.606093 1.1292236 -410.20396 0 33400 -410.20417 -410.20417 7.6581402 11.195341 4.6237482 7.1553311 -410.20417 0 33500 -410.20417 -410.20417 1.3987771 0.86334486 0.73493284 2.5980535 -410.20417 0 33600 -410.20417 -410.20417 -0.044034403 -0.021914677 -0.12009393 0.0099053946 -410.20417 0 33700 -410.20417 -410.20417 -0.026141455 -0.046269469 0.07202576 -0.10418066 -410.20417 0 33800 -410.20417 -410.20417 -0.030508446 -0.040569542 -0.011679575 -0.03927622 -410.20417 0 33900 -410.20417 -410.20417 -0.0075495003 0.016569086 -0.010843897 -0.02837369 -410.20417 0 34000 -410.20417 -410.20417 0.00017492898 -2.4994842e-05 0.00040522101 0.00014456077 -410.20417 0 34100 -410.20417 -410.20417 9.7544969e-08 6.0984502e-08 2.562789e-08 2.0602251e-07 -410.20417 0 34200 -410.20417 -410.20417 1.0067407e-08 -1.0802193e-08 1.1255886e-09 3.9878826e-08 -410.20417 0 34203 -410.20417 -410.20417 -8.9880839e-09 2.1300679e-08 -4.9484435e-08 1.2195045e-09 -410.20417 0 Loop time of 1.03869 on 1 procs for 983 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.196966861 -410.204168124 -410.204168124 Force two-norm initial, final = 0.999611 7.01907e-11 Force max component initial, final = 0.946052 4.23496e-11 Final line search alpha, max atom move = 1 4.23496e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83686 | 0.83686 | 0.83686 | 0.0 | 80.57 Neigh | 0.033107 | 0.033107 | 0.033107 | 0.0 | 3.19 Comm | 0.035748 | 0.035748 | 0.035748 | 0.0 | 3.44 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.09 Other | | 0.1319 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34203 -410.30665 -410.30665 -276.01015 73.440976 131.18652 -1032.658 -410.30665 0 34300 -410.31259 -410.31259 10.542744 -19.362874 -5.6768957 56.668002 -410.31259 0 34400 -410.31266 -410.31266 5.5874861 1.1668265 5.3847728 10.210859 -410.31266 0 34500 -410.31267 -410.31267 0.21085752 4.5408192 -1.4039835 -2.5042632 -410.31267 0 34600 -410.31267 -410.31267 0.48455446 0.62423792 0.37016154 0.45926391 -410.31267 0 34700 -410.31267 -410.31267 -0.013193486 -0.18638076 -0.023949318 0.17074962 -410.31267 0 34800 -410.31267 -410.31267 -0.00018723238 0.0012411675 -8.839645e-05 -0.0017144682 -410.31267 0 34900 -410.31267 -410.31267 -9.9800722e-05 0.00030287301 -0.00011642528 -0.0004858499 -410.31267 0 34989 -410.31267 -410.31267 -1.130251e-08 6.3665317e-08 1.2222324e-07 -2.1979608e-07 -410.31267 0 Loop time of 0.859039 on 1 procs for 786 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.306646914 -410.312669042 -410.312669042 Force two-norm initial, final = 0.941982 2.23789e-10 Force max component initial, final = 0.883786 1.88159e-10 Final line search alpha, max atom move = 1 1.88159e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59776 | 0.59776 | 0.59776 | 0.0 | 69.58 Neigh | 0.086341 | 0.086341 | 0.086341 | 0.0 | 10.05 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 2.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.1524 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34989 -410.40669 -410.40669 -244.51854 0.056928992 181.78112 -915.39365 -410.40669 0 35000 -410.41095 -410.41095 115.52563 162.97479 35.48426 148.11784 -410.41095 0 35100 -410.41187 -410.41187 -5.3362558 -7.8811176 -5.5756869 -2.551963 -410.41187 0 35200 -410.41188 -410.41188 -0.11369466 0.91558838 -0.42020587 -0.83646648 -410.41188 0 35300 -410.41189 -410.41189 -0.058351556 -0.17840731 0.25169386 -0.24834121 -410.41189 0 35400 -410.41189 -410.41189 0.037440114 0.046560665 0.094432053 -0.028672376 -410.41189 0 35500 -410.41189 -410.41189 -8.6589864e-06 8.7230424e-06 -1.9398686e-05 -1.5301315e-05 -410.41189 0 35534 -410.41189 -410.41189 -2.2119821e-06 5.7169631e-07 -2.7032762e-07 -6.937315e-06 -410.41189 0 Loop time of 0.41399 on 1 procs for 545 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406694814 -410.411885318 -410.411885318 Force two-norm initial, final = 0.843069 6.06684e-09 Force max component initial, final = 0.783226 5.93728e-09 Final line search alpha, max atom move = 1 5.93728e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32521 | 0.32521 | 0.32521 | 0.0 | 78.56 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 6.81 Comm | 0.015102 | 0.015102 | 0.015102 | 0.0 | 3.65 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.14 Other | | 0.04481 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35534 -410.49143 -410.49143 -197.83425 -87.48934 238.50398 -744.51739 -410.49143 0 35600 -410.4947 -410.4947 -4.0303517 2.1740414 2.0850815 -16.350178 -410.4947 0 35700 -410.49476 -410.49476 0.036655387 1.415867 0.41175438 -1.7176552 -410.49476 0 35800 -410.49476 -410.49476 -0.0043129195 0.011399403 0.0089314633 -0.033269624 -410.49476 0 35900 -410.49476 -410.49476 -0.0062682399 -0.0061803936 -0.0061292354 -0.0064950906 -410.49476 0 36000 -410.49476 -410.49476 -2.4099082e-08 -2.9164389e-08 -1.7176715e-08 -2.5956141e-08 -410.49476 0 36100 -410.49476 -410.49476 -9.9842546e-09 -2.6972216e-08 -6.8021055e-09 3.8215573e-09 -410.49476 0 36123 -410.49476 -410.49476 -1.7841313e-07 -1.9661352e-07 -1.8394631e-07 -1.5467955e-07 -410.49476 0 Loop time of 0.443733 on 1 procs for 589 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491431685 -410.494761261 -410.494761261 Force two-norm initial, final = 0.709613 2.67086e-10 Force max component initial, final = 0.636864 1.6815e-10 Final line search alpha, max atom move = 1 1.6815e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35326 | 0.35326 | 0.35326 | 0.0 | 79.61 Neigh | 0.02753 | 0.02753 | 0.02753 | 0.0 | 6.20 Comm | 0.015832 | 0.015832 | 0.015832 | 0.0 | 3.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.14 Other | | 0.04635 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36123 -410.55366 -410.55366 -176.56492 -213.75066 293.6247 -609.5688 -410.55366 0 36200 -410.55569 -410.55569 15.15325 -3.8632945 24.077583 25.245462 -410.55569 0 36300 -410.5557 -410.5557 -0.10289141 -0.01744481 0.34132578 -0.63255521 -410.5557 0 36400 -410.5557 -410.5557 0.044414719 -0.28259536 -0.0054790992 0.42131862 -410.5557 0 36500 -410.5557 -410.5557 -0.10256257 -0.10504864 -0.13027882 -0.072360243 -410.5557 0 36600 -410.5557 -410.5557 -0.0094248866 -0.062385733 0.023538383 0.010572691 -410.5557 0 36700 -410.5557 -410.5557 -0.0046450598 -0.0050475947 -0.0020366767 -0.006850908 -410.5557 0 36800 -410.5557 -410.5557 -0.0030329096 -0.0025253179 -0.0029041565 -0.0036692544 -410.5557 0 36900 -410.5557 -410.5557 -5.9878975e-07 -9.1403161e-06 -1.0815909e-05 1.8159856e-05 -410.5557 0 37000 -410.5557 -410.5557 3.9618253e-08 -7.0983577e-11 7.2811542e-08 4.6114199e-08 -410.5557 0 37100 -410.5557 -410.5557 -1.7698872e-09 2.333865e-09 -4.0452525e-09 -3.5982742e-09 -410.5557 0 37178 -410.5557 -410.5557 1.4672658e-09 3.931596e-09 6.3477072e-10 -1.6456944e-10 -410.5557 0 Loop time of 0.933443 on 1 procs for 1055 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.553663405 -410.555702476 -410.555702476 Force two-norm initial, final = 0.630397 3.54015e-12 Force max component initial, final = 0.521343 3.36239e-12 Final line search alpha, max atom move = 1 3.36239e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.763 | 0.763 | 0.763 | 0.0 | 81.74 Neigh | 0.041031 | 0.041031 | 0.041031 | 0.0 | 4.40 Comm | 0.026788 | 0.026788 | 0.026788 | 0.0 | 2.87 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.12 Other | | 0.1013 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37178 -410.59059 -410.59059 -103.81289 -297.80658 342.09719 -355.72929 -410.59059 0 37200 -410.59129 -410.59129 -3.2896451 -12.52018 19.838879 -17.187635 -410.59129 0 37300 -410.59136 -410.59136 -0.63043815 -2.9118616 5.2323998 -4.2118526 -410.59136 0 37400 -410.59136 -410.59136 -0.46246692 -0.61349045 -2.0303974 1.2564871 -410.59136 0 37500 -410.59136 -410.59136 -0.80556417 -0.48567435 -1.0804579 -0.8505603 -410.59136 0 37600 -410.59136 -410.59136 -0.024592818 -0.024600503 -0.026598176 -0.022579775 -410.59136 0 37677 -410.59136 -410.59136 0.0012260865 -0.013898411 0.018631746 -0.0010550754 -410.59136 0 Loop time of 0.486407 on 1 procs for 499 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.590587448 -410.591360036 -410.591360036 Force two-norm initial, final = 0.503321 2.00627e-05 Force max component initial, final = 0.304201 1.59266e-05 Final line search alpha, max atom move = 1 1.59266e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39199 | 0.39199 | 0.39199 | 0.0 | 80.59 Neigh | 0.0092444 | 0.0092444 | 0.0092444 | 0.0 | 1.90 Comm | 0.011076 | 0.011076 | 0.011076 | 0.0 | 2.28 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.10 Other | | 0.07352 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37677 -410.60204 -410.60204 -31.599206 -362.16308 375.25695 -107.89148 -410.60204 0 37700 -410.60221 -410.60221 -9.1151176 -1.7838013 -17.982606 -7.5789453 -410.60221 0 37800 -410.60222 -410.60222 1.4870287 4.2560223 -0.87724919 1.0823129 -410.60222 0 37900 -410.60222 -410.60222 -0.15943462 -0.010062322 -0.2903434 -0.17789814 -410.60222 0 38000 -410.60222 -410.60222 -0.42031533 -0.042902926 -0.49929897 -0.71874411 -410.60222 0 38100 -410.60222 -410.60222 0.0018185403 0.0018914377 0.0035245366 3.9646784e-05 -410.60222 0 38200 -410.60222 -410.60222 1.9063177e-05 -4.0133453e-05 3.0511785e-05 6.6811198e-05 -410.60222 0 38300 -410.60222 -410.60222 1.6079535e-06 1.2547692e-06 6.3052771e-07 2.9385637e-06 -410.60222 0 38400 -410.60222 -410.60222 1.2789686e-08 1.9083989e-08 2.1896442e-08 -2.6113729e-09 -410.60222 0 38435 -410.60222 -410.60222 1.0557357e-08 1.0955565e-08 3.5084344e-09 1.720807e-08 -410.60222 0 Loop time of 0.568915 on 1 procs for 758 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.602039706 -410.602224788 -410.602224788 Force two-norm initial, final = 0.456783 1.80647e-11 Force max component initial, final = 0.320875 1.47148e-11 Final line search alpha, max atom move = 1 1.47148e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47986 | 0.47986 | 0.47986 | 0.0 | 84.35 Neigh | 0.0074801 | 0.0074801 | 0.0074801 | 0.0 | 1.31 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 2.88 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.06436 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38435 -410.59859 -410.59859 10.816415 1.4811454 -5.5264208 36.49452 -410.59859 0 38500 -410.5986 -410.5986 0.17722648 -0.15403681 1.6456996 -0.95998334 -410.5986 0 38600 -410.5986 -410.5986 0.097750226 0.13643877 0.083999942 0.072811966 -410.5986 0 38700 -410.5986 -410.5986 -0.0053810299 -0.0060293954 0.0025827447 -0.012696439 -410.5986 0 38800 -410.5986 -410.5986 -1.8424514e-06 0.00019119408 -0.00019908722 2.3657896e-06 -410.5986 0 38861 -410.5986 -410.5986 -2.3689105e-08 -3.7918801e-08 -4.1826483e-08 8.6779708e-09 -410.5986 0 Loop time of 0.550583 on 1 procs for 426 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.598593365 -410.598600416 -410.598600416 Force two-norm initial, final = 0.033225 1.51658e-10 Force max component initial, final = 0.0312051 3.57648e-11 Final line search alpha, max atom move = 0.5 1.78824e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46207 | 0.46207 | 0.46207 | 0.0 | 83.92 Neigh | 0.015726 | 0.015726 | 0.015726 | 0.0 | 2.86 Comm | 0.0093312 | 0.0093312 | 0.0093312 | 0.0 | 1.69 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.08 Other | | 0.06294 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38861 -410.58746 -410.58746 33.299494 -396.62787 384.50775 112.0186 -410.58746 0 38900 -410.58764 -410.58764 -3.303221 -3.4308272 -3.5008161 -2.9780196 -410.58764 0 39000 -410.58764 -410.58764 -0.23740534 0.43896418 -0.54244174 -0.60873846 -410.58764 0 39100 -410.58764 -410.58764 0.25527936 -0.58155076 0.15059824 1.1967906 -410.58764 0 39200 -410.58764 -410.58764 0.15806822 -0.24703091 0.07857043 0.64266513 -410.58764 0 39300 -410.58764 -410.58764 -0.15229538 -0.093818093 -0.19202147 -0.17104658 -410.58764 0 39400 -410.58764 -410.58764 -0.00016020033 -0.00058339249 0.0021851909 -0.0020823994 -410.58764 0 39500 -410.58764 -410.58764 -1.2440973e-06 -5.4835946e-06 1.112825e-06 6.3847762e-07 -410.58764 0 39594 -410.58764 -410.58764 3.8132659e-08 7.6371429e-08 1.2285254e-07 -8.4825996e-08 -410.58764 0 Loop time of 0.503922 on 1 procs for 733 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.587455372 -410.587644488 -410.587644488 Force two-norm initial, final = 0.483224 5.516e-10 Force max component initial, final = 0.339144 1.44414e-10 Final line search alpha, max atom move = 1 1.44414e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43287 | 0.43287 | 0.43287 | 0.0 | 85.90 Neigh | 0.0054243 | 0.0054243 | 0.0054243 | 0.0 | 1.08 Comm | 0.015542 | 0.015542 | 0.015542 | 0.0 | 3.08 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.14 Other | | 0.04926 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 15 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39594 -410.56117 -410.56117 79.499892 -401.49819 374.62309 265.37478 -410.56117 0 39600 -410.56153 -410.56153 106.54978 58.402081 160.24071 101.00656 -410.56153 0 39700 -410.56163 -410.56163 2.6912811 2.8337117 3.4795163 1.7606152 -410.56163 0 39800 -410.56164 -410.56164 0.96313927 0.35745302 1.9477134 0.5842514 -410.56164 0 39900 -410.56164 -410.56164 0.51040248 -0.51378963 1.3909501 0.654047 -410.56164 0 40000 -410.56164 -410.56164 0.11871541 0.38617603 0.13292623 -0.16295604 -410.56164 0 40100 -410.56164 -410.56164 -0.0033094839 -0.0076664568 -0.0049581237 0.002696129 -410.56164 0 40200 -410.56164 -410.56164 0.0044027174 8.3088868e-05 0.003238894 0.0098861695 -410.56164 0 40300 -410.56164 -410.56164 0.00016147748 0.00016095001 0.00015995496 0.00016352747 -410.56164 0 40372 -410.56164 -410.56164 -4.4133967e-08 -2.7846616e-08 -2.2205455e-08 -8.2349829e-08 -410.56164 0 Loop time of 0.613295 on 1 procs for 778 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56116931 -410.561636043 -410.561636043 Force two-norm initial, final = 0.526889 7.71761e-11 Force max component initial, final = 0.343316 7.04109e-11 Final line search alpha, max atom move = 1 7.04109e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47704 | 0.47704 | 0.47704 | 0.0 | 77.78 Neigh | 0.013261 | 0.013261 | 0.013261 | 0.0 | 2.16 Comm | 0.01707 | 0.01707 | 0.01707 | 0.0 | 2.78 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.11 Other | | 0.1051 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40372 -410.52635 -410.52635 106.91312 -377.85245 344.90656 353.68526 -410.52635 0 40400 -410.52701 -410.52701 2.9085624 -17.066622 15.08289 10.709419 -410.52701 0 40500 -410.52705 -410.52705 -0.30220299 -0.21738956 -0.21513951 -0.47407989 -410.52705 0 40600 -410.52705 -410.52705 0.56990082 0.39457693 0.34938515 0.96574038 -410.52705 0 40700 -410.52705 -410.52705 0.010761426 -0.061313116 0.23483321 -0.14123581 -410.52705 0 40800 -410.52705 -410.52705 0.00034860318 0.0025365049 0.0015579791 -0.0030486744 -410.52705 0 40900 -410.52705 -410.52705 -2.6742849e-07 -8.0084937e-07 -9.8005031e-07 9.786142e-07 -410.52705 0 41000 -410.52705 -410.52705 -3.0859619e-09 -7.5030891e-10 -1.1708434e-09 -7.3367333e-09 -410.52705 0 41027 -410.52705 -410.52705 -7.6808162e-09 -1.003824e-08 -1.6452742e-08 3.4485333e-09 -410.52705 0 Loop time of 0.574078 on 1 procs for 655 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.52634506 -410.527054201 -410.527054201 Force two-norm initial, final = 0.54095 1.68914e-11 Force max component initial, final = 0.323116 1.40672e-11 Final line search alpha, max atom move = 1 1.40672e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48434 | 0.48434 | 0.48434 | 0.0 | 84.37 Neigh | 0.0087948 | 0.0087948 | 0.0087948 | 0.0 | 1.53 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 2.49 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.10 Other | | 0.06595 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41027 -410.48911 -410.48911 116.2616 -331.18143 299.65884 380.30737 -410.48911 0 41100 -410.48987 -410.48987 18.838223 3.4085899 41.448317 11.657764 -410.48987 0 41200 -410.48987 -410.48987 1.4780474 1.9455368 0.9249856 1.5636199 -410.48987 0 41300 -410.48988 -410.48988 1.1161055 0.94992641 1.2131766 1.1852134 -410.48988 0 41400 -410.48988 -410.48988 5.233179e-05 0.11749484 -0.0082102964 -0.10912755 -410.48988 0 41500 -410.48988 -410.48988 -0.0090112602 -0.13254906 0.085226846 0.020288433 -410.48988 0 41600 -410.48988 -410.48988 1.1340437e-05 2.6953059e-06 7.3797614e-05 -4.247161e-05 -410.48988 0 41700 -410.48988 -410.48988 -3.8011655e-07 -7.9976948e-07 -6.4947342e-07 3.0889325e-07 -410.48988 0 41800 -410.48988 -410.48988 -4.3716452e-09 -4.5690094e-08 -6.949546e-09 3.9524705e-08 -410.48988 0 41860 -410.48988 -410.48988 -2.5101598e-09 -4.0133117e-09 -1.232888e-09 -2.2842796e-09 -410.48988 0 Loop time of 0.654412 on 1 procs for 833 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489106124 -410.489875387 -410.489875387 Force two-norm initial, final = 0.512595 4.91261e-12 Force max component initial, final = 0.32524 3.43345e-12 Final line search alpha, max atom move = 1 3.43345e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54779 | 0.54779 | 0.54779 | 0.0 | 83.71 Neigh | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.59 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 2.79 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.11 Other | | 0.07063 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41860 -410.45433 -410.45433 110.35657 -267.82681 243.6368 355.25971 -410.45433 0 41900 -410.45496 -410.45496 -8.3575187 -22.690188 0.47685129 -2.8592188 -410.45496 0 42000 -410.45498 -410.45498 -1.9231014 -0.46452356 -1.8891226 -3.4156579 -410.45498 0 42100 -410.45498 -410.45498 0.20590138 -0.12570275 0.07152455 0.67188234 -410.45498 0 42200 -410.45498 -410.45498 0.018907917 0.051978624 0.024415555 -0.019670429 -410.45498 0 42300 -410.45498 -410.45498 -6.4271565e-06 3.8447334e-05 -2.4563697e-05 -3.3165106e-05 -410.45498 0 42400 -410.45498 -410.45498 -4.9292112e-09 1.1037796e-07 -7.0481735e-08 -5.4683862e-08 -410.45498 0 42414 -410.45498 -410.45498 1.2691135e-06 6.0631811e-07 1.7640301e-06 1.4369923e-06 -410.45498 0 Loop time of 0.624736 on 1 procs for 554 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454332831 -410.454979843 -410.454979843 Force two-norm initial, final = 0.444634 2.17105e-09 Force max component initial, final = 0.303846 1.50867e-09 Final line search alpha, max atom move = 1 1.50867e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50882 | 0.50882 | 0.50882 | 0.0 | 81.45 Neigh | 0.022637 | 0.022637 | 0.022637 | 0.0 | 3.62 Comm | 0.037393 | 0.037393 | 0.037393 | 0.0 | 5.99 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.05519 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42414 -410.42556 -410.42556 91.603161 -196.35192 180.71555 290.44585 -410.42556 0 42500 -410.42598 -410.42598 -1.2388268 -4.3536727 1.6233451 -0.9861529 -410.42598 0 42600 -410.42598 -410.42598 -1.651604 -0.68425926 -1.947841 -2.3227118 -410.42598 0 42700 -410.42598 -410.42598 -0.7273508 0.24515768 -1.2136313 -1.2135787 -410.42598 0 42800 -410.42598 -410.42598 0.33358844 0.089979143 0.670767 0.24001917 -410.42598 0 42900 -410.42598 -410.42598 -0.18761192 -0.1154669 -0.18625189 -0.26111698 -410.42598 0 43000 -410.42598 -410.42598 -0.017187466 -0.028752463 -0.0080549334 -0.014755001 -410.42598 0 43046 -410.42598 -410.42598 0.00011458945 0.0013849714 -6.1035253e-05 -0.00098016775 -410.42598 0 Loop time of 0.57957 on 1 procs for 632 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425559567 -410.425979899 -410.425979899 Force two-norm initial, final = 0.346421 1.79625e-06 Force max component initial, final = 0.248433 1.1849e-06 Final line search alpha, max atom move = 1 1.1849e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45632 | 0.45632 | 0.45632 | 0.0 | 78.73 Neigh | 0.015114 | 0.015114 | 0.015114 | 0.0 | 2.61 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 2.68 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.12 Other | | 0.09181 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43046 -410.40655 -410.40655 132.92354 32.983262 128.91207 236.87527 -410.40655 0 43100 -410.40681 -410.40681 4.0228809 13.924081 -8.3073633 6.4519248 -410.40681 0 43200 -410.40681 -410.40681 -0.071754547 -0.25555432 -0.0097340194 0.050024696 -410.40681 0 43247 -410.40681 -410.40681 -0.03823059 -0.04715472 -0.059022883 -0.008514166 -410.40681 0 Loop time of 0.288399 on 1 procs for 201 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406545283 -410.406814964 -410.406814964 Force two-norm initial, final = 0.240796 0.00010626 Force max component initial, final = 0.202625 5.04939e-05 Final line search alpha, max atom move = 1 5.04939e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22807 | 0.22807 | 0.22807 | 0.0 | 79.08 Neigh | 0.024151 | 0.024151 | 0.024151 | 0.0 | 8.37 Comm | 0.0051079 | 0.0051079 | 0.0051079 | 0.0 | 1.77 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.07 Other | | 0.03082 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43247 -410.39878 -410.39878 38.308608 -28.569201 48.370902 95.124123 -410.39878 0 43300 -410.39882 -410.39882 -3.4248042 -1.9604902 -9.5523633 1.2384408 -410.39882 0 43400 -410.39882 -410.39882 0.46597147 -0.57442193 0.69849127 1.2738451 -410.39882 0 43500 -410.39882 -410.39882 0.26940859 0.34174449 0.089497018 0.37698427 -410.39882 0 43600 -410.39882 -410.39882 0.012333405 0.4356933 0.015703066 -0.41439615 -410.39882 0 43700 -410.39882 -410.39882 0.0034588542 -0.0023731713 0.0051351995 0.0076145342 -410.39882 0 43733 -410.39882 -410.39882 -0.00011159512 -0.00012349354 -0.00010601264 -0.00010527916 -410.39882 0 Loop time of 0.657564 on 1 procs for 486 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398779732 -410.39882378 -410.39882378 Force two-norm initial, final = 0.097714 2.47786e-07 Force max component initial, final = 0.0813787 1.05655e-07 Final line search alpha, max atom move = 1 1.05655e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56548 | 0.56548 | 0.56548 | 0.0 | 86.00 Neigh | 0.016404 | 0.016404 | 0.016404 | 0.0 | 2.49 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 1.67 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.07 Other | | 0.06411 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43733 -410.40036 -410.40036 -2.5542256 32.413701 -20.354037 -19.722341 -410.40036 0 43800 -410.40037 -410.40037 0.18893229 0.27615402 0.0060747169 0.28456815 -410.40037 0 43900 -410.40037 -410.40037 0.011399859 0.0063051377 0.012503595 0.015390845 -410.40037 0 44000 -410.40037 -410.40037 0.075778361 0.050702446 0.098324682 0.078307956 -410.40037 0 44100 -410.40037 -410.40037 0.38668971 0.45692113 0.48004397 0.22310402 -410.40037 0 44183 -410.40037 -410.40037 0.00088327412 0.0017237112 -0.0046052464 0.0055313576 -410.40037 0 Loop time of 0.363791 on 1 procs for 450 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400363224 -410.400372957 -410.400372957 Force two-norm initial, final = 0.0390367 9.05489e-06 Force max component initial, final = 0.0277307 4.73225e-06 Final line search alpha, max atom move = 1 4.73225e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30304 | 0.30304 | 0.30304 | 0.0 | 83.30 Neigh | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 0.53 Comm | 0.011962 | 0.011962 | 0.011962 | 0.0 | 3.29 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.12 Other | | 0.04636 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44183 -410.41241 -410.41241 -151.11618 -42.169792 -137.77475 -273.404 -410.41241 0 44200 -410.41267 -410.41267 -11.020581 -26.057716 7.027449 -14.031476 -410.41267 0 44300 -410.41272 -410.41272 -0.57105984 -1.9775769 0.10878945 0.1556079 -410.41272 0 44400 -410.41272 -410.41272 2.2690073 2.415083 0.68186108 3.710078 -410.41272 0 44500 -410.41272 -410.41272 0.65694037 2.1496904 0.51440314 -0.69327242 -410.41272 0 44600 -410.41272 -410.41272 -0.39804539 0.45618539 0.031313583 -1.6816351 -410.41272 0 44700 -410.41272 -410.41272 0.48034635 0.55837515 0.54955628 0.33310762 -410.41272 0 44800 -410.41272 -410.41272 0.67126364 0.95399105 0.89675034 0.16304952 -410.41272 0 44900 -410.41272 -410.41272 -0.01679342 0.26125131 0.21100378 -0.52263535 -410.41272 0 45000 -410.41272 -410.41272 -0.00054563039 -0.00030009825 0.00063952384 -0.0019763168 -410.41272 0 45100 -410.41272 -410.41272 6.8849975e-05 -0.00013859446 0.00028748244 5.7661944e-05 -410.41272 0 45135 -410.41272 -410.41272 -5.1464647e-07 -2.0160097e-06 -9.6465332e-07 1.4367237e-06 -410.41272 0 Loop time of 0.791226 on 1 procs for 952 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412410383 -410.412721284 -410.412721284 Force two-norm initial, final = 0.271589 1.11135e-08 Force max component initial, final = 0.233903 3.30332e-09 Final line search alpha, max atom move = 1 3.30332e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61346 | 0.61346 | 0.61346 | 0.0 | 77.53 Neigh | 0.01031 | 0.01031 | 0.01031 | 0.0 | 1.30 Comm | 0.034284 | 0.034284 | 0.034284 | 0.0 | 4.33 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.03 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.12 Other | | 0.132 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45135 -410.43567 -410.43567 -141.19939 118.82317 -195.49121 -346.93013 -410.43567 0 45200 -410.43615 -410.43615 5.3387546 8.6318948 -1.7507934 9.1351623 -410.43615 0 45300 -410.43616 -410.43616 -0.18335522 1.0606705 -1.7345866 0.12385039 -410.43616 0 45400 -410.43616 -410.43616 0.064549542 -1.2125926 1.3747159 0.031525356 -410.43616 0 45500 -410.43616 -410.43616 -0.058420829 9.2434597e-05 0.17378539 -0.34914031 -410.43616 0 45600 -410.43616 -410.43616 0.0020893654 0.0034166211 0.0045447459 -0.001693271 -410.43616 0 45646 -410.43616 -410.43616 0.00033845931 0.00028414591 0.0004502312 0.00028100081 -410.43616 0 Loop time of 0.526023 on 1 procs for 511 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435670662 -410.436158199 -410.436158199 Force two-norm initial, final = 0.3643 1.04323e-06 Force max component initial, final = 0.296774 3.85127e-07 Final line search alpha, max atom move = 1 3.85127e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38273 | 0.38273 | 0.38273 | 0.0 | 72.76 Neigh | 0.063744 | 0.063744 | 0.063744 | 0.0 | 12.12 Comm | 0.012949 | 0.012949 | 0.012949 | 0.0 | 2.46 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.066 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45646 -410.46568 -410.46568 -90.05496 242.25689 -214.83877 -297.583 -410.46568 0 45700 -410.46619 -410.46619 -13.512227 3.3665765 -6.4443989 -37.458859 -410.46619 0 45800 -410.4662 -410.4662 -0.20404699 0.28830211 -0.86056468 -0.039878392 -410.4662 0 45900 -410.4662 -410.4662 -0.092844395 -0.058858989 -0.14832288 -0.071351315 -410.4662 0 46000 -410.4662 -410.4662 -6.4341573e-05 9.6645481e-05 -7.496185e-05 -0.00021470835 -410.4662 0 46085 -410.4662 -410.4662 5.8479033e-07 7.7685784e-07 5.9716065e-07 3.803525e-07 -410.4662 0 Loop time of 0.648268 on 1 procs for 439 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465676235 -410.466199504 -410.466199504 Force two-norm initial, final = 0.386302 1.02373e-09 Force max component initial, final = 0.254535 6.64299e-10 Final line search alpha, max atom move = 1 6.64299e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50609 | 0.50609 | 0.50609 | 0.0 | 78.07 Neigh | 0.024691 | 0.024691 | 0.024691 | 0.0 | 3.81 Comm | 0.023892 | 0.023892 | 0.023892 | 0.0 | 3.69 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.07 Other | | 0.09302 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46085 -410.49873 -410.49873 -97.254543 304.44421 -268.75075 -327.45709 -410.49873 0 46100 -410.49933 -410.49933 -9.0319438 4.4174244 -34.667839 3.154583 -410.49933 0 46200 -410.49951 -410.49951 4.2421735 -0.18705811 9.098281 3.8152977 -410.49951 0 46300 -410.49951 -410.49951 -1.6063062 -3.4076433 0.24813061 -1.6594059 -410.49951 0 46400 -410.49951 -410.49951 -0.012295323 0.51350471 0.22584352 -0.77623421 -410.49951 0 46500 -410.49951 -410.49951 -0.0040936699 -0.0034467805 -0.002711949 -0.0061222801 -410.49951 0 46600 -410.49951 -410.49951 -0.00010447972 -0.0002188844 -0.00012024 2.5685254e-05 -410.49951 0 46700 -410.49951 -410.49951 -6.9510128e-08 -6.9221265e-07 3.5988125e-07 1.2380102e-07 -410.49951 0 46800 -410.49951 -410.49951 -2.4742561e-09 -1.1288948e-08 -3.9057635e-09 7.7719433e-09 -410.49951 0 46854 -410.49951 -410.49951 9.1734143e-09 1.2410707e-08 1.0033122e-08 5.0764134e-09 -410.49951 0 Loop time of 0.537901 on 1 procs for 769 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498734121 -410.499508435 -410.499508435 Force two-norm initial, final = 0.456754 1.46247e-11 Force max component initial, final = 0.280067 1.06105e-11 Final line search alpha, max atom move = 1 1.06105e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43751 | 0.43751 | 0.43751 | 0.0 | 81.34 Neigh | 0.022256 | 0.022256 | 0.022256 | 0.0 | 4.14 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 3.55 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.14 Other | | 0.05814 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46854 -410.53091 -410.53091 -87.3348 355.3637 -312.92822 -304.43988 -410.53091 0 46900 -410.53171 -410.53171 -11.819116 -8.5062299 -36.321545 9.3704267 -410.53171 0 47000 -410.53173 -410.53173 -0.41665567 0.10674319 -0.80884398 -0.54786621 -410.53173 0 47100 -410.53173 -410.53173 -0.057200945 1.6203089 -1.4026568 -0.3892549 -410.53173 0 47200 -410.53174 -410.53174 0.056040227 -0.11342382 0.17453937 0.10700513 -410.53174 0 47295 -410.53174 -410.53174 0.096899394 0.1790012 0.070994997 0.040701988 -410.53174 0 Loop time of 0.615651 on 1 procs for 441 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530912506 -410.531735247 -410.531735247 Force two-norm initial, final = 0.490657 0.000168994 Force max component initial, final = 0.303901 0.000153013 Final line search alpha, max atom move = 1 0.000153013 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50598 | 0.50598 | 0.50598 | 0.0 | 82.19 Neigh | 0.016889 | 0.016889 | 0.016889 | 0.0 | 2.74 Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 1.90 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.07 Other | | 0.08058 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47295 -410.55721 -410.55721 -164.75335 326.00866 -370.74915 -449.51955 -410.55721 0 47300 -410.55761 -410.55761 -14.046356 296.38501 165.2138 -503.73787 -410.55761 0 47400 -410.55807 -410.55807 5.4682276 -13.12959 30.607253 -1.0729799 -410.55807 0 47500 -410.55807 -410.55807 -2.306117 -4.8388804 -1.8316028 -0.24786794 -410.55807 0 47600 -410.55808 -410.55808 -1.3014159 -1.1679089 -1.6310677 -1.1052712 -410.55808 0 47700 -410.55808 -410.55808 0.14146471 0.25443595 0.31153727 -0.1415791 -410.55808 0 47797 -410.55808 -410.55808 -0.0021151442 -0.0049303721 0.013361099 -0.01477616 -410.55808 0 Loop time of 0.644953 on 1 procs for 502 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.557212697 -410.558076065 -410.558076065 Force two-norm initial, final = 0.578675 1.82286e-05 Force max component initial, final = 0.384383 1.26364e-05 Final line search alpha, max atom move = 1 1.26364e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52774 | 0.52774 | 0.52774 | 0.0 | 81.83 Neigh | 0.049535 | 0.049535 | 0.049535 | 0.0 | 7.68 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 2.04 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.08 Other | | 0.05392 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47797 -410.57217 -410.57217 -125.93278 340.6319 -395.39594 -323.03429 -410.57217 0 47800 -410.5723 -410.5723 14.009887 -39.620295 64.902753 16.747202 -410.5723 0 47900 -410.57271 -410.57271 -14.799964 -5.4820353 -23.900541 -15.017317 -410.57271 0 48000 -410.57272 -410.57272 -0.010017695 17.008977 -6.6227395 -10.416291 -410.57272 0 48100 -410.57273 -410.57273 2.5275636 3.5186489 2.0337565 2.0302854 -410.57273 0 48200 -410.57273 -410.57273 0.060776876 0.059064908 0.094719341 0.02854638 -410.57273 0 48300 -410.57273 -410.57273 0.092767229 0.037984461 0.14698715 0.093330077 -410.57273 0 48400 -410.57273 -410.57273 0.0562337 0.0081107802 0.077604598 0.082985722 -410.57273 0 48500 -410.57273 -410.57273 0.0021908182 0.00094346283 -0.0010089535 0.0066379451 -410.57273 0 48600 -410.57273 -410.57273 4.6452236e-07 -5.3563531e-06 -2.7609479e-05 3.4359399e-05 -410.57273 0 48648 -410.57273 -410.57273 -3.3801306e-07 -6.7269257e-06 -5.7155992e-06 1.1428486e-05 -410.57273 0 Loop time of 0.77466 on 1 procs for 851 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572166758 -410.572732505 -410.572732505 Force two-norm initial, final = 0.528585 1.26414e-08 Force max component initial, final = 0.338062 9.772e-09 Final line search alpha, max atom move = 1 9.772e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62205 | 0.62205 | 0.62205 | 0.0 | 80.30 Neigh | 0.064409 | 0.064409 | 0.064409 | 0.0 | 8.31 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 2.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.12 Other | | 0.06534 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48648 -410.5685 -410.5685 56.675033 408.41309 -374.62573 136.23774 -410.5685 0 48700 -410.56871 -410.56871 -0.48756275 10.698583 -9.1673326 -2.9939384 -410.56871 0 48800 -410.56873 -410.56873 -1.7829309 -4.6274395 0.46819344 -1.1895467 -410.56873 0 48900 -410.56873 -410.56873 -0.12446017 -0.10702352 1.0188192 -1.2851761 -410.56873 0 49000 -410.56873 -410.56873 -0.53730907 0.049879729 -0.99581481 -0.66599212 -410.56873 0 49094 -410.56873 -410.56873 -0.00012667019 -0.00028048691 0.00032534834 -0.00042487201 -410.56873 0 Loop time of 0.585687 on 1 procs for 446 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568499036 -410.568727984 -410.568727984 Force two-norm initial, final = 0.489017 2.1985e-06 Force max component initial, final = 0.349159 5.24246e-07 Final line search alpha, max atom move = 1 5.24246e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51185 | 0.51185 | 0.51185 | 0.0 | 87.39 Neigh | 0.012092 | 0.012092 | 0.012092 | 0.0 | 2.06 Comm | 0.011064 | 0.011064 | 0.011064 | 0.0 | 1.89 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.08 Other | | 0.05014 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49094 -410.54119 -410.54119 166.19801 384.07602 -346.68206 461.20007 -410.54119 0 49100 -410.54175 -410.54175 7.1912095 -72.799433 11.984504 82.388558 -410.54175 0 49200 -410.54204 -410.54204 -0.76087499 -1.7657809 -1.8850765 1.3682325 -410.54204 0 49300 -410.54204 -410.54204 0.79386135 0.3345174 0.17351221 1.8735545 -410.54204 0 49400 -410.54205 -410.54205 1.0759384 1.1423289 0.54543016 1.5400562 -410.54205 0 49500 -410.54205 -410.54205 0.012939771 0.23969593 -0.20489977 0.0040231503 -410.54205 0 49600 -410.54205 -410.54205 0.0026733571 0.011588916 0.0058902112 -0.0094590562 -410.54205 0 49700 -410.54205 -410.54205 1.9177827e-06 1.2609455e-05 -1.5479198e-05 8.6230907e-06 -410.54205 0 49800 -410.54205 -410.54205 -2.6812095e-07 -2.6680735e-07 -2.6551968e-07 -2.7203584e-07 -410.54205 0 49900 -410.54205 -410.54205 -2.8683785e-08 2.1674573e-08 -4.6503295e-08 -6.1222632e-08 -410.54205 0 50000 -410.54205 -410.54205 2.1924998e-09 1.0983611e-08 -7.9876091e-09 3.5814979e-09 -410.54205 0 50018 -410.54205 -410.54205 1.1483188e-09 6.8472431e-10 4.8522946e-10 2.2750025e-09 -410.54205 0 Loop time of 0.858921 on 1 procs for 924 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.541185821 -410.542045939 -410.542045939 Force two-norm initial, final = 0.600662 2.54064e-12 Force max component initial, final = 0.394303 1.94481e-12 Final line search alpha, max atom move = 1 1.94481e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67971 | 0.67971 | 0.67971 | 0.0 | 79.14 Neigh | 0.046556 | 0.046556 | 0.046556 | 0.0 | 5.42 Comm | 0.033324 | 0.033324 | 0.033324 | 0.0 | 3.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.10 Other | | 0.09827 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50018 -410.48965 -410.48965 191.88351 275.32206 -318.83174 619.16021 -410.48965 0 50100 -410.49153 -410.49153 9.0271873 14.246989 4.1247423 8.7098308 -410.49153 0 50200 -410.49155 -410.49155 -0.0087382893 0.12546146 -0.16238872 0.010712391 -410.49155 0 50300 -410.49155 -410.49155 -0.11344551 0.034021273 -0.52467835 0.15032054 -410.49155 0 50400 -410.49155 -410.49155 -0.081805102 0.5337516 -0.59775752 -0.18140938 -410.49155 0 50500 -410.49155 -410.49155 0.023406745 0.020125927 0.037210863 0.012883445 -410.49155 0 50600 -410.49155 -410.49155 0.0080190202 0.0055928935 0.006086324 0.012377843 -410.49155 0 50700 -410.49155 -410.49155 0.0023811002 0.0041212162 0.0013493731 0.0016727114 -410.49155 0 50712 -410.49155 -410.49155 0.00089886079 0.003294912 0.00035583907 -0.00095416865 -410.49155 0 Loop time of 0.743058 on 1 procs for 694 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489647156 -410.491548214 -410.491548214 Force two-norm initial, final = 0.661144 3.25387e-06 Force max component initial, final = 0.529415 2.81753e-06 Final line search alpha, max atom move = 1 2.81753e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57835 | 0.57835 | 0.57835 | 0.0 | 77.83 Neigh | 0.016699 | 0.016699 | 0.016699 | 0.0 | 2.25 Comm | 0.029368 | 0.029368 | 0.029368 | 0.0 | 3.95 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.017165 | 0.017165 | 0.017165 | 0.0 | 2.31 Other | | 0.1014 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50712 -410.41472 -410.41472 219.39388 151.84117 -276.62081 782.96126 -410.41472 0 50800 -410.41817 -410.41817 -18.886121 -31.011254 -18.199985 -7.4471227 -410.41817 0 50900 -410.4182 -410.4182 -1.2703931 -2.8370807 4.7318805 -5.705979 -410.4182 0 51000 -410.4182 -410.4182 -0.31210113 0.26477004 -0.23590734 -0.9651661 -410.4182 0 51100 -410.41821 -410.41821 0.011498589 0.0031013666 -0.0033803563 0.034774755 -410.41821 0 51200 -410.41821 -410.41821 -0.00037832576 0.001728307 0.0018188317 -0.004682116 -410.41821 0 51264 -410.41821 -410.41821 -4.6513729e-05 0.00022407982 0.0021342041 -0.0024978251 -410.41821 0 Loop time of 0.814754 on 1 procs for 552 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414717485 -410.418205021 -410.418205021 Force two-norm initial, final = 0.757709 4.50899e-06 Force max component initial, final = 0.669589 2.13565e-06 Final line search alpha, max atom move = 1 2.13565e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62158 | 0.62158 | 0.62158 | 0.0 | 76.29 Neigh | 0.055622 | 0.055622 | 0.055622 | 0.0 | 6.83 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 4.23 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.07 Other | | 0.1025 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 77 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51264 -410.32137 -410.32137 288.59761 56.310841 -214.52878 1024.0108 -410.32137 0 51300 -410.3263 -410.3263 41.118495 93.203364 -84.42097 114.57309 -410.3263 0 51400 -410.32657 -410.32657 -16.668001 -19.646712 -11.729917 -18.627374 -410.32657 0 51500 -410.32657 -410.32657 -0.091190718 -0.47180993 -1.3669994 1.5652372 -410.32657 0 51600 -410.32658 -410.32658 -0.013896816 -0.016588799 0.0040495786 -0.029151226 -410.32658 0 51700 -410.32658 -410.32658 0.0013673763 -0.0096542964 -0.0024640556 0.016220481 -410.32658 0 51800 -410.32658 -410.32658 1.7245596e-05 -4.8977922e-05 -5.0625158e-05 0.00015133987 -410.32658 0 51900 -410.32658 -410.32658 1.0275701e-07 -2.2861987e-07 -3.1290158e-07 8.4979249e-07 -410.32658 0 51926 -410.32658 -410.32658 -8.6957431e-09 4.7063103e-08 1.0748199e-07 -1.8063232e-07 -410.32658 0 Loop time of 0.676028 on 1 procs for 662 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321365114 -410.326575824 -410.326575824 Force two-norm initial, final = 0.942241 1.94763e-10 Force max component initial, final = 0.875912 1.54467e-10 Final line search alpha, max atom move = 1 1.54467e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50581 | 0.50581 | 0.50581 | 0.0 | 74.82 Neigh | 0.080498 | 0.080498 | 0.080498 | 0.0 | 11.91 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 2.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.11 Other | | 0.06938 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51926 -410.21706 -410.21706 323.16839 -29.380636 -166.24158 1165.1274 -410.21706 0 52000 -410.22384 -410.22384 17.165546 10.879862 24.812876 15.803901 -410.22384 0 52100 -410.22389 -410.22389 1.0528506 0.99140042 5.4155359 -3.2483847 -410.22389 0 52200 -410.22389 -410.22389 -0.42127289 -0.17769117 -1.1130936 0.026966102 -410.22389 0 52300 -410.22389 -410.22389 -0.012219404 -0.0051501843 -0.2790656 0.24755758 -410.22389 0 52400 -410.22389 -410.22389 -0.00068601956 0.00016580742 -0.0012053426 -0.0010185235 -410.22389 0 52460 -410.22389 -410.22389 0.00093453656 0.00084027575 0.0010897919 0.00087354197 -410.22389 0 Loop time of 0.585041 on 1 procs for 534 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217057522 -410.223893846 -410.223893846 Force two-norm initial, final = 1.05971 1.397e-06 Force max component initial, final = 0.996877 9.3277e-07 Final line search alpha, max atom move = 1 9.3277e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43334 | 0.43334 | 0.43334 | 0.0 | 74.07 Neigh | 0.070874 | 0.070874 | 0.070874 | 0.0 | 12.11 Comm | 0.029441 | 0.029441 | 0.029441 | 0.0 | 5.03 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.05078 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52460 -410.1092 -410.1092 349.79517 -100.21988 -114.56468 1264.1701 -410.1092 0 52500 -410.11633 -410.11633 -88.236556 -80.419131 -100.68979 -83.600752 -410.11633 0 52600 -410.11653 -410.11653 1.1407512 0.41110815 2.1816406 0.8295049 -410.11653 0 52700 -410.11653 -410.11653 -0.038237858 -0.032032249 -0.060385661 -0.022295663 -410.11653 0 52800 -410.11653 -410.11653 0.028072344 0.02721171 0.027070209 0.029935112 -410.11653 0 52900 -410.11653 -410.11653 -1.2711999e-06 -5.5330393e-06 4.0383425e-06 -2.3189029e-06 -410.11653 0 53000 -410.11653 -410.11653 -3.9245077e-08 -3.9819323e-08 -3.9028207e-08 -3.88877e-08 -410.11653 0 53100 -410.11653 -410.11653 -6.2067073e-09 4.9911135e-09 -1.5568573e-08 -8.0426625e-09 -410.11653 0 53200 -410.11653 -410.11653 4.956833e-11 -5.5698247e-09 6.4545961e-09 -7.3606633e-10 -410.11653 0 53300 -410.11653 -410.11653 -7.3705813e-10 -1.1900857e-09 -2.1114744e-09 1.0903857e-09 -410.11653 0 53320 -410.11653 -410.11653 -7.9408729e-10 -1.4720202e-10 -2.1940238e-10 -2.0156575e-09 -410.11653 0 Loop time of 0.941643 on 1 procs for 860 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109204563 -410.116527639 -410.116527639 Force two-norm initial, final = 1.144 2.12024e-12 Force max component initial, final = 1.08194 1.7247e-12 Final line search alpha, max atom move = 1 1.7247e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75013 | 0.75013 | 0.75013 | 0.0 | 79.66 Neigh | 0.025219 | 0.025219 | 0.025219 | 0.0 | 2.68 Comm | 0.055806 | 0.055806 | 0.055806 | 0.0 | 5.93 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.1095 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53320 -410.004 -410.004 395.82183 -78.684725 -42.171995 1308.3222 -410.004 0 53400 -410.01143 -410.01143 -32.349928 -17.149642 -31.262478 -48.637663 -410.01143 0 53500 -410.0115 -410.0115 0.30328546 -0.62964912 1.3852312 0.15427434 -410.0115 0 53600 -410.0115 -410.0115 -0.21239618 -0.19416741 -0.35242158 -0.090599555 -410.0115 0 53700 -410.0115 -410.0115 -0.086727473 -0.10645513 -0.061250507 -0.092476786 -410.0115 0 53800 -410.0115 -410.0115 0.00024565656 0.00053525681 1.9841879e-05 0.000181871 -410.0115 0 53900 -410.0115 -410.0115 -1.9581519e-07 1.180644e-06 2.5386349e-06 -4.3067245e-06 -410.0115 0 54000 -410.0115 -410.0115 -3.7064349e-08 -3.1788672e-08 -4.1505623e-08 -3.7898752e-08 -410.0115 0 54046 -410.0115 -410.0115 -3.843432e-09 -4.3655191e-09 -3.6390031e-09 -3.5257738e-09 -410.0115 0 Loop time of 0.495004 on 1 procs for 726 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.004001045 -410.011498192 -410.011498192 Force two-norm initial, final = 1.17732 6.72422e-12 Force max component initial, final = 1.12009 3.73947e-12 Final line search alpha, max atom move = 1 3.73947e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38814 | 0.38814 | 0.38814 | 0.0 | 78.41 Neigh | 0.039052 | 0.039052 | 0.039052 | 0.0 | 7.89 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 3.61 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.14 Other | | 0.04916 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54046 -409.90643 -409.90643 357.47449 -144.06613 -33.2174 1249.707 -409.90643 0 54100 -409.91293 -409.91293 17.26728 106.09864 -70.443082 16.146286 -409.91293 0 54200 -409.91313 -409.91313 1.5855857 -0.30046631 3.976366 1.0808572 -409.91313 0 54300 -409.91313 -409.91313 -1.0216175 -0.45291743 -1.4910411 -1.120894 -409.91313 0 54400 -409.91313 -409.91313 -0.25651865 -0.28404217 -0.35281749 -0.13269629 -409.91313 0 54500 -409.91313 -409.91313 0.13312448 0.074642328 0.056525082 0.26820603 -409.91313 0 54600 -409.91313 -409.91313 0.0017331666 0.002065967 0.00080729189 0.002326241 -409.91313 0 54700 -409.91313 -409.91313 2.5859135e-08 -2.728142e-07 -4.2263385e-08 3.9265499e-07 -409.91313 0 54800 -409.91313 -409.91313 -3.6995798e-08 1.1483888e-08 -6.0346745e-08 -6.2124537e-08 -409.91313 0 54900 -409.91313 -409.91313 1.1193725e-09 1.254006e-09 1.7908193e-09 3.1329218e-10 -409.91313 0 54918 -409.91313 -409.91313 8.4882101e-10 9.0790532e-09 -5.2165591e-09 -1.3160311e-09 -409.91313 0 Loop time of 0.702908 on 1 procs for 872 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9064256 -409.913133032 -409.913133032 Force two-norm initial, final = 1.12815 9.25004e-12 Force max component initial, final = 1.07028 7.77968e-12 Final line search alpha, max atom move = 1 7.77968e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55182 | 0.55182 | 0.55182 | 0.0 | 78.51 Neigh | 0.053298 | 0.053298 | 0.053298 | 0.0 | 7.58 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 2.95 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.11 Other | | 0.07609 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54918 -409.81747 -409.81747 310.67974 -187.3493 -27.638752 1147.0273 -409.81747 0 55000 -409.82298 -409.82298 -1.1025614 9.606198 18.106376 -31.020259 -409.82298 0 55100 -409.82304 -409.82304 -1.253276 -4.2163747 -1.1350069 1.5915537 -409.82304 0 55200 -409.82304 -409.82304 0.034569051 -0.26957185 0.39081115 -0.017532142 -409.82304 0 55300 -409.82304 -409.82304 -0.017715845 -0.21565962 0.023168836 0.13934325 -409.82304 0 55400 -409.82304 -409.82304 -0.010296551 -0.02967946 0.013852217 -0.015062409 -409.82304 0 55500 -409.82304 -409.82304 1.275114e-05 4.955784e-05 5.6955385e-05 -6.8259804e-05 -409.82304 0 55600 -409.82304 -409.82304 6.2589974e-06 -2.1651036e-06 1.3048688e-05 7.8934073e-06 -409.82304 0 55700 -409.82304 -409.82304 -2.7358933e-07 -2.4466882e-07 -4.2415006e-07 -1.5194911e-07 -409.82304 0 55705 -409.82304 -409.82304 -8.9637231e-09 -5.8104713e-08 1.4324095e-09 2.9781134e-08 -409.82304 0 Loop time of 0.940518 on 1 procs for 787 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.817465179 -409.823036128 -409.823036128 Force two-norm initial, final = 1.04069 7.58916e-11 Force max component initial, final = 0.982668 4.98038e-11 Final line search alpha, max atom move = 1 4.98038e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74744 | 0.74744 | 0.74744 | 0.0 | 79.47 Neigh | 0.032238 | 0.032238 | 0.032238 | 0.0 | 3.43 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 3.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.08 Other | | 0.1239 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55705 -409.73887 -409.73887 278.64938 -178.20357 -11.19601 1025.3477 -409.73887 0 55800 -409.74327 -409.74327 7.3862728 9.6705457 5.2433147 7.2449582 -409.74327 0 55900 -409.74328 -409.74328 -0.29309906 0.7991344 -1.7218233 0.043391734 -409.74328 0 56000 -409.74328 -409.74328 -0.0064881659 -0.010826168 -0.098487884 0.089849555 -409.74328 0 56033 -409.74328 -409.74328 -0.025385628 -0.021107049 0.0066836299 -0.061733464 -409.74328 0 Loop time of 0.261656 on 1 procs for 328 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.738869566 -409.743281616 -409.743281616 Force two-norm initial, final = 0.930914 7.44021e-05 Force max component initial, final = 0.878692 5.28967e-05 Final line search alpha, max atom move = 1 5.28967e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1922 | 0.1922 | 0.1922 | 0.0 | 73.46 Neigh | 0.033555 | 0.033555 | 0.033555 | 0.0 | 12.82 Comm | 0.010085 | 0.010085 | 0.010085 | 0.0 | 3.85 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.12 Other | | 0.02545 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56033 -409.67197 -409.67197 240.3477 -158.18446 -0.40531809 879.63287 -409.67197 0 56100 -409.67514 -409.67514 5.0615953 12.974037 16.899877 -14.689128 -409.67514 0 56200 -409.6752 -409.6752 -0.38437422 -2.6909864 0.34421303 1.1936508 -409.6752 0 56300 -409.67521 -409.67521 0.046677721 0.037450636 -0.021321022 0.12390355 -409.67521 0 56400 -409.67521 -409.67521 0.00029302008 0.005042502 0.0056461985 -0.0098096402 -409.67521 0 56493 -409.67521 -409.67521 3.15471e-06 1.3073443e-05 1.3690686e-05 -1.7299999e-05 -409.67521 0 Loop time of 0.362812 on 1 procs for 460 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.671968988 -409.675205242 -409.675205242 Force two-norm initial, final = 0.798898 4.43796e-08 Force max component initial, final = 0.754033 1.48283e-08 Final line search alpha, max atom move = 1 1.48283e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27794 | 0.27794 | 0.27794 | 0.0 | 76.61 Neigh | 0.033603 | 0.033603 | 0.033603 | 0.0 | 9.26 Comm | 0.013426 | 0.013426 | 0.013426 | 0.0 | 3.70 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.14 Other | | 0.03728 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56493 -409.61737 -409.61737 198.1339 -130.53714 6.0663575 718.87247 -409.61737 0 56500 -409.61889 -409.61889 -22.025722 -60.67149 -38.329889 32.924211 -409.61889 0 56600 -409.61953 -409.61953 1.7287236 1.8388247 1.714933 1.6324131 -409.61953 0 56700 -409.61953 -409.61953 -3.1374009 -4.5562056 -3.6500442 -1.2059528 -409.61953 0 56800 -409.61953 -409.61953 0.36410306 -0.77555774 0.65503926 1.2128277 -409.61953 0 56900 -409.61953 -409.61953 -0.20976644 -0.45621721 -0.41847773 0.2453956 -409.61953 0 57000 -409.61953 -409.61953 0.087769418 0.11142442 0.072224202 0.079659635 -409.61953 0 57100 -409.61953 -409.61953 0.0014428881 0.0055384725 0.011268473 -0.012478281 -409.61953 0 57200 -409.61953 -409.61953 -2.4709027e-05 0.00064547355 -0.0021300476 0.0014104469 -409.61953 0 57300 -409.61953 -409.61953 -7.5814482e-08 -1.9516342e-09 1.4283079e-07 -3.6832261e-07 -409.61953 0 57400 -409.61953 -409.61953 1.7784572e-08 -1.7103969e-08 4.9640244e-08 2.081744e-08 -409.61953 0 57481 -409.61953 -409.61953 -1.5099618e-08 -9.6680946e-09 -4.6642547e-09 -3.0966505e-08 -409.61953 0 Loop time of 1.0333 on 1 procs for 988 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61736719 -409.619532488 -409.619532488 Force two-norm initial, final = 0.652838 2.82504e-11 Force max component initial, final = 0.616382 2.65496e-11 Final line search alpha, max atom move = 1 2.65496e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86104 | 0.86104 | 0.86104 | 0.0 | 83.33 Neigh | 0.022578 | 0.022578 | 0.022578 | 0.0 | 2.18 Comm | 0.02586 | 0.02586 | 0.02586 | 0.0 | 2.50 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.10 Other | | 0.1226 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57481 -409.57552 -409.57552 171.07843 -89.313506 41.231264 561.31752 -409.57552 0 57500 -409.57669 -409.57669 -74.707177 -27.535999 -67.978274 -128.60726 -409.57669 0 57600 -409.57686 -409.57686 -6.8580291 -5.3590968 2.8718907 -18.086881 -409.57686 0 57700 -409.57686 -409.57686 -0.011392348 -0.065324302 0.13391374 -0.10276648 -409.57686 0 57800 -409.57686 -409.57686 -0.19423566 0.049137935 -0.053892792 -0.57795211 -409.57686 0 57900 -409.57686 -409.57686 0.003276449 0.0087192733 0.0071165989 -0.0060065253 -409.57686 0 58000 -409.57686 -409.57686 6.8742953e-06 3.4603791e-05 -5.7446738e-06 -8.2362314e-06 -409.57686 0 58100 -409.57686 -409.57686 4.5081615e-08 1.0909721e-06 8.0723675e-07 -1.762964e-06 -409.57686 0 58200 -409.57686 -409.57686 2.0201485e-08 -8.3293325e-09 3.7644632e-08 3.1289155e-08 -409.57686 0 58299 -409.57686 -409.57686 -5.4661008e-09 -6.519156e-09 -3.4781915e-09 -6.400955e-09 -409.57686 0 Loop time of 0.58285 on 1 procs for 818 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.575515467 -409.576861239 -409.576861239 Force two-norm initial, final = 0.509036 8.5e-12 Force max component initial, final = 0.481393 5.5925e-12 Final line search alpha, max atom move = 1 5.5925e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48239 | 0.48239 | 0.48239 | 0.0 | 82.76 Neigh | 0.014729 | 0.014729 | 0.014729 | 0.0 | 2.53 Comm | 0.020079 | 0.020079 | 0.020079 | 0.0 | 3.44 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.14 Other | | 0.06464 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58299 -409.54704 -409.54704 104.96635 -61.775022 4.0078509 372.66622 -409.54704 0 58300 -409.54707 -409.54707 -118.89801 -155.99037 -129.49247 -71.21121 -409.54707 0 58400 -409.54764 -409.54764 -12.814399 -30.658227 -6.802056 -0.98291521 -409.54764 0 58500 -409.54764 -409.54764 -1.1949329 -0.43603353 -0.83151873 -2.3172464 -409.54764 0 58600 -409.54764 -409.54764 0.0033832978 0.028830325 -0.01022593 -0.0084545026 -409.54764 0 58663 -409.54764 -409.54764 0.00061909776 3.2725349e-06 0.000377471 0.0014765498 -409.54764 0 Loop time of 0.356264 on 1 procs for 364 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54704171 -409.547638697 -409.547638697 Force two-norm initial, final = 0.337581 1.52051e-06 Force max component initial, final = 0.319668 1.26652e-06 Final line search alpha, max atom move = 1 1.26652e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28941 | 0.28941 | 0.28941 | 0.0 | 81.23 Neigh | 0.025206 | 0.025206 | 0.025206 | 0.0 | 7.07 Comm | 0.010792 | 0.010792 | 0.010792 | 0.0 | 3.03 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.12 Other | | 0.03036 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58663 -409.5318 -409.5318 130.58962 89.377187 53.937379 248.4543 -409.5318 0 58700 -409.53208 -409.53208 -9.1858265 -6.8804127 -8.7550387 -11.922028 -409.53208 0 58800 -409.5321 -409.5321 0.23111919 -0.69243888 0.95048585 0.43531058 -409.5321 0 58900 -409.5321 -409.5321 0.019901832 0.0011652092 0.0016901877 0.056850098 -409.5321 0 59000 -409.5321 -409.5321 0.04635409 0.045654378 0.041170446 0.052237445 -409.5321 0 59100 -409.5321 -409.5321 -4.0951532e-06 -4.3240637e-06 -4.1958523e-06 -3.7655435e-06 -409.5321 0 59200 -409.5321 -409.5321 8.0853412e-09 5.3520853e-08 1.4502412e-08 -4.3767241e-08 -409.5321 0 59300 -409.5321 -409.5321 1.3676613e-09 4.1577429e-10 -2.8071699e-10 3.9679267e-09 -409.5321 0 59374 -409.5321 -409.5321 4.9726155e-10 4.3186794e-10 8.6597606e-10 1.9394066e-10 -409.5321 0 Loop time of 0.934391 on 1 procs for 711 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.531802684 -409.532095964 -409.532095964 Force two-norm initial, final = 0.239724 1.50275e-12 Force max component initial, final = 0.213146 7.42994e-13 Final line search alpha, max atom move = 1 7.42994e-13 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76641 | 0.76641 | 0.76641 | 0.0 | 82.02 Neigh | 0.028064 | 0.028064 | 0.028064 | 0.0 | 3.00 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 1.94 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Other | | 0.1209 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59374 -409.53066 -409.53066 5.1113288 -2.1651348 -2.2944292 19.793551 -409.53066 0 59400 -409.53067 -409.53067 0.70091775 -1.7065187 2.0482344 1.7610376 -409.53067 0 59500 -409.53068 -409.53068 1.3582767 -0.46119507 2.0925575 2.4434678 -409.53068 0 59600 -409.53068 -409.53068 0.069281732 0.18118845 -0.045620116 0.072276861 -409.53068 0 59700 -409.53068 -409.53068 0.051209265 0.026666201 0.080155442 0.046806152 -409.53068 0 59800 -409.53068 -409.53068 -4.3525111e-05 -9.4262001e-05 8.4723589e-05 -0.00012103692 -409.53068 0 59900 -409.53068 -409.53068 6.2146101e-07 5.109998e-05 -1.0985421e-05 -3.8250176e-05 -409.53068 0 59927 -409.53068 -409.53068 -8.1229257e-08 -2.0961351e-06 -3.1341708e-06 4.9866181e-06 -409.53068 0 Loop time of 0.383181 on 1 procs for 553 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.530664546 -409.530675789 -409.530675789 Force two-norm initial, final = 0.0214299 5.39776e-09 Force max component initial, final = 0.0169829 4.27852e-09 Final line search alpha, max atom move = 1 4.27852e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32071 | 0.32071 | 0.32071 | 0.0 | 83.70 Neigh | 0.0056961 | 0.0056961 | 0.0056961 | 0.0 | 1.49 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 3.43 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.15 Other | | 0.04295 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59927 -409.54242 -409.54242 -136.91155 -107.78894 -85.803769 -217.14193 -409.54242 0 60000 -409.54263 -409.54263 -1.3353702 -4.587129 3.4051788 -2.8241603 -409.54263 0 60100 -409.54263 -409.54263 0.64331172 -0.19830172 1.5525149 0.57572196 -409.54263 0 60200 -409.54263 -409.54263 0.92341831 1.7991501 0.95577124 0.015333633 -409.54263 0 60300 -409.54263 -409.54263 -0.026137007 -0.57171605 0.59405421 -0.10074918 -409.54263 0 60400 -409.54263 -409.54263 -1.6725645e-05 0.00093413556 0.0032360189 -0.0042203314 -409.54263 0 60500 -409.54263 -409.54263 -6.0950857e-05 -6.7921439e-05 -7.7170233e-05 -3.7760899e-05 -409.54263 0 60600 -409.54263 -409.54263 -1.6254344e-07 2.4016763e-06 -2.3347456e-06 -5.5456102e-07 -409.54263 0 60650 -409.54263 -409.54263 2.6346553e-08 -6.9833475e-08 4.4214047e-08 1.0465909e-07 -409.54263 0 Loop time of 0.639541 on 1 procs for 723 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.542415807 -409.542634818 -409.542634818 Force two-norm initial, final = 0.227563 1.32019e-10 Force max component initial, final = 0.186309 8.97923e-11 Final line search alpha, max atom move = 1 8.97923e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53935 | 0.53935 | 0.53935 | 0.0 | 84.33 Neigh | 0.012197 | 0.012197 | 0.012197 | 0.0 | 1.91 Comm | 0.017017 | 0.017017 | 0.017017 | 0.0 | 2.66 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.11 Other | | 0.07015 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60650 -409.5684 -409.5684 -86.103725 61.548028 -2.3380026 -317.5212 -409.5684 0 60700 -409.56885 -409.56885 -7.2941878 -6.3729344 -43.876428 28.366799 -409.56885 0 60800 -409.56886 -409.56886 -0.7273068 0.69280577 -1.8415245 -1.0332017 -409.56886 0 60900 -409.56886 -409.56886 -1.2381215 -1.7127205 -1.3737391 -0.62790504 -409.56886 0 61000 -409.56886 -409.56886 -0.39043871 -0.78458519 -0.30849601 -0.078234925 -409.56886 0 61100 -409.56886 -409.56886 -0.032343411 0.069779069 -0.076817681 -0.089991621 -409.56886 0 61200 -409.56886 -409.56886 -0.0034825556 0.013704979 0.00082017116 -0.024972817 -409.56886 0 61300 -409.56886 -409.56886 -0.0005502542 0.0003830266 -0.00095670734 -0.0010770819 -409.56886 0 61400 -409.56886 -409.56886 -1.3502092e-06 -1.7098685e-06 -2.0067347e-06 -3.3402452e-07 -409.56886 0 61500 -409.56886 -409.56886 -7.1145695e-09 9.6036023e-09 -1.1469916e-08 -1.9477395e-08 -409.56886 0 61531 -409.56886 -409.56886 -3.7297379e-09 -8.7473198e-09 -3.2920408e-09 8.5014693e-10 -409.56886 0 Loop time of 0.793801 on 1 procs for 881 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.5684039 -409.568860403 -409.568860403 Force two-norm initial, final = 0.288961 1.02806e-11 Force max component initial, final = 0.272401 7.50323e-12 Final line search alpha, max atom move = 1 7.50323e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67343 | 0.67343 | 0.67343 | 0.0 | 84.84 Neigh | 0.01374 | 0.01374 | 0.01374 | 0.0 | 1.73 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 2.76 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.12 Other | | 0.08357 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61531 -409.60705 -409.60705 -177.88607 67.737911 -89.779968 -511.61615 -409.60705 0 61600 -409.60822 -409.60822 2.9093859 3.2136911 3.8182185 1.696248 -409.60822 0 61700 -409.60824 -409.60824 -0.30931251 -2.2176387 0.9584268 0.33127431 -409.60824 0 61800 -409.60825 -409.60825 -2.8989649 -2.3282768 -3.5107282 -2.8578895 -409.60825 0 61900 -409.60825 -409.60825 0.38486433 0.32703663 0.48949625 0.33806011 -409.60825 0 62000 -409.60825 -409.60825 0.0026341598 0.002571113 0.0036244331 0.0017069332 -409.60825 0 62097 -409.60825 -409.60825 -3.4665245e-05 -5.2613342e-05 -6.4495972e-05 1.3113578e-05 -409.60825 0 Loop time of 0.732857 on 1 procs for 566 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607049095 -409.60824541 -409.60824541 Force two-norm initial, final = 0.467609 1.09262e-07 Force max component initial, final = 0.438871 5.53188e-08 Final line search alpha, max atom move = 1 5.53188e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59364 | 0.59364 | 0.59364 | 0.0 | 81.00 Neigh | 0.02614 | 0.02614 | 0.02614 | 0.0 | 3.57 Comm | 0.02724 | 0.02724 | 0.02724 | 0.0 | 3.72 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.08 Other | | 0.08518 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62097 -409.65899 -409.65899 -174.00362 118.64052 -5.9517233 -634.69966 -409.65899 0 62100 -409.6593 -409.6593 177.90095 -302.10423 130.59595 705.21114 -409.6593 0 62200 -409.66082 -409.66082 0.55984516 -0.38075717 1.7344375 0.3258551 -409.66082 0 62300 -409.66082 -409.66082 -0.045300925 -0.17625201 -0.095495971 0.13584521 -409.66082 0 62399 -409.66082 -409.66082 -0.041030984 -0.052334403 0.03366605 -0.1044246 -409.66082 0 Loop time of 0.415868 on 1 procs for 302 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658985008 -409.660822706 -409.660822706 Force two-norm initial, final = 0.576749 0.000104965 Force max component initial, final = 0.544348 8.95658e-05 Final line search alpha, max atom move = 1 8.95658e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32811 | 0.32811 | 0.32811 | 0.0 | 78.90 Neigh | 0.037496 | 0.037496 | 0.037496 | 0.0 | 9.02 Comm | 0.0079613 | 0.0079613 | 0.0079613 | 0.0 | 1.91 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.07 Other | | 0.04193 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62399 -409.72301 -409.72301 -214.9078 140.84735 -7.2131686 -778.35757 -409.72301 0 62400 -409.72316 -409.72316 222.36781 318.14775 252.33481 96.620892 -409.72316 0 62500 -409.7258 -409.7258 7.992481 14.822765 12.756314 -3.601636 -409.7258 0 62600 -409.72581 -409.72581 -1.6619818 -0.58664424 -3.0068844 -1.3924169 -409.72581 0 62700 -409.72581 -409.72581 -0.74052046 -1.6925687 0.7137476 -1.2427402 -409.72581 0 62800 -409.72581 -409.72581 0.11077829 0.12689248 0.080042195 0.12540019 -409.72581 0 62847 -409.72581 -409.72581 -0.063353134 -0.14691384 -0.0005652349 -0.042580327 -409.72581 0 Loop time of 0.457128 on 1 procs for 448 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723008065 -409.725813413 -409.725813413 Force two-norm initial, final = 0.706794 0.000142976 Force max component initial, final = 0.667422 0.000125928 Final line search alpha, max atom move = 1 0.000125928 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34537 | 0.34537 | 0.34537 | 0.0 | 75.55 Neigh | 0.047109 | 0.047109 | 0.047109 | 0.0 | 10.31 Comm | 0.012371 | 0.012371 | 0.012371 | 0.0 | 2.71 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.05171 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62847 -409.79871 -409.79871 -248.38296 157.86241 1.2897934 -904.30108 -409.79871 0 62900 -409.80248 -409.80248 1.5264823 -1.9607952 -3.33371 9.873952 -409.80248 0 63000 -409.80257 -409.80257 -0.02169676 0.72519659 -0.80888176 0.01859489 -409.80257 0 63100 -409.80257 -409.80257 0.10785774 0.1367518 -0.2406967 0.42751813 -409.80257 0 63200 -409.80257 -409.80257 -0.027457309 -0.49507708 0.75119689 -0.33849173 -409.80257 0 63300 -409.80257 -409.80257 0.0042727105 0.0055789636 0.016351671 -0.0091125028 -409.80257 0 63400 -409.80257 -409.80257 0.00015220084 0.00032111469 0.00024444779 -0.00010895997 -409.80257 0 63500 -409.80257 -409.80257 3.617182e-06 6.2078737e-06 1.5482453e-07 4.4888478e-06 -409.80257 0 63600 -409.80257 -409.80257 9.1189356e-07 7.3593469e-07 8.9182359e-07 1.1079224e-06 -409.80257 0 63692 -409.80257 -409.80257 1.5281308e-09 4.1062002e-09 7.0574266e-10 -2.2755053e-10 -409.80257 0 Loop time of 1.01296 on 1 procs for 845 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798714384 -409.802572485 -409.802572485 Force two-norm initial, final = 0.820689 5.90197e-12 Force max component initial, final = 0.775227 3.51856e-12 Final line search alpha, max atom move = 1 3.51856e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79596 | 0.79596 | 0.79596 | 0.0 | 78.58 Neigh | 0.041751 | 0.041751 | 0.041751 | 0.0 | 4.12 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 2.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.09 Other | | 0.1537 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63692 -409.88564 -409.88564 -322.62444 137.61941 14.911483 -1120.4042 -409.88564 0 63700 -409.8895 -409.8895 56.303595 163.09782 -54.388804 60.201771 -409.8895 0 63800 -409.89116 -409.89116 5.931652 4.0292024 5.0231322 8.7426214 -409.89116 0 63900 -409.89117 -409.89117 -5.8282844 -7.6355433 -6.4624441 -3.3868658 -409.89117 0 64000 -409.89117 -409.89117 0.12475357 0.2149381 0.20391574 -0.044593125 -409.89117 0 64100 -409.89117 -409.89117 0.0090838709 0.026844234 0.06459463 -0.064187251 -409.89117 0 64200 -409.89117 -409.89117 0.00022554528 0.0010847612 0.00051745511 -0.00092558044 -409.89117 0 64252 -409.89117 -409.89117 5.6571997e-05 2.5868791e-05 -2.2212814e-06 0.00014606848 -409.89117 0 Loop time of 0.646442 on 1 procs for 560 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.885637397 -409.891170584 -409.891170584 Force two-norm initial, final = 1.00476 3.10557e-07 Force max component initial, final = 0.96022 1.25206e-07 Final line search alpha, max atom move = 1 1.25206e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51715 | 0.51715 | 0.51715 | 0.0 | 80.00 Neigh | 0.030167 | 0.030167 | 0.030167 | 0.0 | 4.67 Comm | 0.014352 | 0.014352 | 0.014352 | 0.0 | 2.22 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.08 Other | | 0.08414 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64252 -409.98369 -409.98369 -348.66337 134.52561 35.259517 -1215.7752 -409.98369 0 64300 -409.98995 -409.98995 0.74664668 -66.533578 72.561278 -3.7877596 -409.98995 0 64400 -409.99028 -409.99028 4.4850679 12.956173 6.7754073 -6.2763768 -409.99028 0 64500 -409.99029 -409.99029 0.46084241 3.9625119 0.8920266 -3.4720112 -409.99029 0 64600 -409.99029 -409.99029 0.90103862 1.9779569 0.25973612 0.46542284 -409.99029 0 64700 -409.99029 -409.99029 0.0031872118 -0.022517553 -0.011798234 0.043877422 -409.99029 0 64800 -409.99029 -409.99029 5.4002415e-05 -0.00055990179 0.0006902192 3.1689835e-05 -409.99029 0 64900 -409.99029 -409.99029 1.1788384e-06 -6.9106698e-06 1.6362068e-05 -5.9148829e-06 -409.99029 0 65000 -409.99029 -409.99029 -1.0072332e-06 -1.0480205e-06 -1.0804346e-06 -8.9324438e-07 -409.99029 0 Loop time of 1.01433 on 1 procs for 748 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983694724 -409.990291193 -409.990291193 Force two-norm initial, final = 1.08962 1.50788e-09 Force max component initial, final = 1.0416 9.2533e-10 Final line search alpha, max atom move = 1 9.2533e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81045 | 0.81045 | 0.81045 | 0.0 | 79.90 Neigh | 0.11009 | 0.11009 | 0.11009 | 0.0 | 10.85 Comm | 0.0185 | 0.0185 | 0.0185 | 0.0 | 1.82 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.01296 | 0.01296 | 0.01296 | 0.0 | 1.28 Other | | 0.06217 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65000 -410.08991 -410.08991 -391.9939 30.615479 4.8210605 -1211.4182 -410.08991 0 65100 -410.09705 -410.09705 -4.5431655 -28.402021 -11.657217 26.429742 -410.09705 0 65200 -410.0971 -410.0971 0.22967879 -2.1364164 1.3224076 1.5030451 -410.0971 0 65300 -410.0971 -410.0971 -2.1249165 -1.5712345 -3.4924487 -1.3110663 -410.0971 0 65400 -410.0971 -410.0971 0.012474156 0.022527649 0.0060116545 0.008883165 -410.0971 0 65500 -410.0971 -410.0971 0.00063946224 0.0005241757 0.00074645497 0.00064775606 -410.0971 0 65600 -410.0971 -410.0971 3.2276258e-07 2.889333e-07 -7.1789416e-08 7.5114386e-07 -410.0971 0 65667 -410.0971 -410.0971 -4.2156829e-09 -4.1536984e-08 2.3264129e-08 5.625807e-09 -410.0971 0 Loop time of 0.689989 on 1 procs for 667 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.089911871 -410.097102413 -410.097102413 Force two-norm initial, final = 1.08586 6.79376e-11 Force max component initial, final = 1.0375 3.55537e-11 Final line search alpha, max atom move = 1 3.55537e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54033 | 0.54033 | 0.54033 | 0.0 | 78.31 Neigh | 0.042464 | 0.042464 | 0.042464 | 0.0 | 6.15 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 2.43 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.0897 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65667 -410.201 -410.201 -307.68237 94.604672 70.047437 -1087.6992 -410.201 0 65700 -410.2075 -410.2075 43.534121 -12.122934 104.99244 37.732854 -410.2075 0 65800 -410.20797 -410.20797 13.076277 31.125431 0.84888332 7.2545174 -410.20797 0 65900 -410.20798 -410.20798 0.31590813 0.54718823 0.36590693 0.034629233 -410.20798 0 66000 -410.20798 -410.20798 0.60832746 1.0524034 0.18361901 0.58895995 -410.20798 0 66100 -410.20798 -410.20798 0.47828582 0.77604027 0.23181227 0.42700494 -410.20798 0 66200 -410.20798 -410.20798 0.09576375 0.033757162 0.29505122 -0.041517128 -410.20798 0 66300 -410.20798 -410.20798 0.03477663 0.067955933 0.024877672 0.011496283 -410.20798 0 66400 -410.20798 -410.20798 -0.0011715431 -8.889956e-05 -0.00056612282 -0.0028596068 -410.20798 0 66500 -410.20798 -410.20798 -9.3530661e-06 -1.1248257e-05 -1.2921081e-05 -3.8898601e-06 -410.20798 0 66589 -410.20798 -410.20798 -1.6469026e-08 -1.0651938e-08 -1.8094161e-08 -2.0660979e-08 -410.20798 0 Loop time of 1.03353 on 1 procs for 922 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.200996112 -410.207980586 -410.207980586 Force two-norm initial, final = 0.986972 3.66039e-11 Force max component initial, final = 0.931192 1.76923e-11 Final line search alpha, max atom move = 1 1.76923e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77426 | 0.77426 | 0.77426 | 0.0 | 74.91 Neigh | 0.043454 | 0.043454 | 0.043454 | 0.0 | 4.20 Comm | 0.065601 | 0.065601 | 0.065601 | 0.0 | 6.35 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.013615 | 0.013615 | 0.013615 | 0.0 | 1.32 Other | | 0.1365 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66589 -410.30987 -410.30987 -274.35897 72.046252 131.02061 -1026.1438 -410.30987 0 66600 -410.31488 -410.31488 33.62778 3.1448963 111.63811 -13.89967 -410.31488 0 66700 -410.31578 -410.31578 5.3914621 -0.74554316 37.984221 -21.064292 -410.31578 0 66800 -410.31582 -410.31582 0.23268704 -0.15925618 0.57101716 0.28630014 -410.31582 0 66900 -410.31582 -410.31582 0.064682516 0.32255951 -0.37943685 0.25092489 -410.31582 0 67000 -410.31582 -410.31582 -0.033260898 0.0099298702 -0.37940961 0.26969705 -410.31582 0 67100 -410.31582 -410.31582 0.3008281 0.27879164 0.41411901 0.20957366 -410.31582 0 67200 -410.31582 -410.31582 0.0097541753 0.00069570603 0.015451535 0.013115284 -410.31582 0 67300 -410.31582 -410.31582 0.00037409076 -0.0072039496 0.006760911 0.0015653109 -410.31582 0 67400 -410.31582 -410.31582 1.4375715e-07 3.8843362e-08 2.3988999e-07 1.525381e-07 -410.31582 0 67490 -410.31582 -410.31582 1.8296592e-08 3.8577626e-08 1.7185772e-08 -8.7362036e-10 -410.31582 0 Loop time of 0.861015 on 1 procs for 901 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.309873053 -410.315816986 -410.315816986 Force two-norm initial, final = 0.936076 3.64861e-11 Force max component initial, final = 0.878202 3.30008e-11 Final line search alpha, max atom move = 1 3.30008e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71707 | 0.71707 | 0.71707 | 0.0 | 83.28 Neigh | 0.030551 | 0.030551 | 0.030551 | 0.0 | 3.55 Comm | 0.021367 | 0.021367 | 0.021367 | 0.0 | 2.48 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.09103 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67490 -410.40896 -410.40896 -241.67713 -1.4317458 181.57831 -905.17796 -410.40896 0 67500 -410.41297 -410.41297 -178.46621 149.88103 -92.0032 -593.27645 -410.41297 0 67600 -410.41401 -410.41401 -15.770429 -20.404324 -12.840261 -14.066702 -410.41401 0 67700 -410.41403 -410.41403 0.86304937 0.56040533 0.93754917 1.0911936 -410.41403 0 67800 -410.41403 -410.41403 1.2984828 0.86090851 1.6635563 1.3709835 -410.41403 0 67900 -410.41403 -410.41403 0.070262991 0.071071741 0.052772017 0.086945214 -410.41403 0 68000 -410.41403 -410.41403 0.026705244 0.023039909 0.025765889 0.031309933 -410.41403 0 68100 -410.41403 -410.41403 0.0030316734 0.0023243042 0.0015656891 0.0052050269 -410.41403 0 68200 -410.41403 -410.41403 -1.9477926e-05 -0.00016621622 8.3606374e-05 2.4176063e-05 -410.41403 0 68300 -410.41403 -410.41403 -1.9417426e-08 9.6549426e-09 -3.2711187e-08 -3.5196033e-08 -410.41403 0 68400 -410.41403 -410.41403 4.2702066e-10 -2.6217786e-09 7.7664765e-09 -3.8636359e-09 -410.41403 0 68410 -410.41403 -410.41403 7.7008664e-09 4.3242884e-09 1.0566927e-08 8.2113838e-09 -410.41403 0 Loop time of 1.22635 on 1 procs for 920 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408960523 -410.414030503 -410.414030503 Force two-norm initial, final = 0.834044 1.23614e-11 Force max component initial, final = 0.774479 9.03771e-12 Final line search alpha, max atom move = 1 9.03771e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98643 | 0.98643 | 0.98643 | 0.0 | 80.44 Neigh | 0.036999 | 0.036999 | 0.036999 | 0.0 | 3.02 Comm | 0.037366 | 0.037366 | 0.037366 | 0.0 | 3.05 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.07 Other | | 0.1645 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68410 -410.49241 -410.49241 -193.95276 -88.910783 238.10821 -731.05571 -410.49241 0 68500 -410.4956 -410.4956 -25.23434 -37.218743 -27.455042 -11.029234 -410.4956 0 68600 -410.49562 -410.49562 0.91238736 -1.2353081 -1.4241385 5.3966087 -410.49562 0 68700 -410.49562 -410.49562 -0.0030780802 -0.038557487 0.35541006 -0.32608681 -410.49562 0 68800 -410.49562 -410.49562 -0.50990168 -0.32853792 -0.49046113 -0.71070598 -410.49562 0 68900 -410.49562 -410.49562 -0.0021508738 -0.0024702888 -0.0002685075 -0.003713825 -410.49562 0 69000 -410.49562 -410.49562 -0.00037855641 0.0011778103 -0.001451176 -0.0008623035 -410.49562 0 69100 -410.49562 -410.49562 -3.5997546e-05 -3.2889111e-05 -3.6678898e-05 -3.8424629e-05 -410.49562 0 69200 -410.49562 -410.49562 -3.6850056e-08 2.5576157e-07 -1.7400913e-07 -1.9230261e-07 -410.49562 0 69300 -410.49562 -410.49562 5.4140594e-09 4.111265e-09 3.719456e-09 8.4114573e-09 -410.49562 0 Loop time of 0.896605 on 1 procs for 890 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492405015 -410.495624324 -410.495624324 Force two-norm initial, final = 0.698189 1.14228e-11 Force max component initial, final = 0.625346 7.1968e-12 Final line search alpha, max atom move = 1 7.1968e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75011 | 0.75011 | 0.75011 | 0.0 | 83.66 Neigh | 0.039268 | 0.039268 | 0.039268 | 0.0 | 4.38 Comm | 0.032846 | 0.032846 | 0.032846 | 0.0 | 3.66 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.09 Other | | 0.07343 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69300 -410.55311 -410.55311 -172.35604 -215.16707 292.77075 -594.6718 -410.55311 0 69400 -410.55505 -410.55505 -5.5755533 -10.453008 -7.9741509 1.7004989 -410.55505 0 69500 -410.55506 -410.55506 5.6491581 3.4478125 5.4597626 8.0398993 -410.55506 0 69600 -410.55506 -410.55506 0.31400977 0.14734607 0.35531833 0.4393649 -410.55506 0 69700 -410.55506 -410.55506 0.068991692 0.1663816 0.014901331 0.025692147 -410.55506 0 69800 -410.55506 -410.55506 8.8302203e-07 -1.8477219e-05 6.2157251e-05 -4.1030965e-05 -410.55506 0 69900 -410.55506 -410.55506 -1.2868088e-06 -2.4788579e-06 -9.5109969e-07 -4.304689e-07 -410.55506 0 70000 -410.55506 -410.55506 1.0684967e-08 4.2057021e-08 2.2774024e-09 -1.2279523e-08 -410.55506 0 70044 -410.55506 -410.55506 3.1105074e-09 7.9360617e-10 5.7559086e-09 2.7820074e-09 -410.55506 0 Loop time of 0.763707 on 1 procs for 744 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.553114033 -410.555056672 -410.555056672 Force two-norm initial, final = 0.618847 5.72284e-12 Force max component initial, final = 0.508601 4.92082e-12 Final line search alpha, max atom move = 1 4.92082e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62393 | 0.62393 | 0.62393 | 0.0 | 81.70 Neigh | 0.023548 | 0.023548 | 0.023548 | 0.0 | 3.08 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 2.32 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.09769 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70044 -410.58844 -410.58844 -99.410542 -298.59853 340.5745 -340.20759 -410.58844 0 70100 -410.58913 -410.58913 -1.6539063 -1.3011823 -3.9401361 0.2795993 -410.58913 0 70200 -410.58915 -410.58915 -0.06919551 -0.96206978 -0.19947454 0.95395779 -410.58915 0 70300 -410.58915 -410.58915 0.72947676 -0.029633924 0.88749023 1.330574 -410.58915 0 70400 -410.58915 -410.58915 -0.018196757 0.28847903 0.35576318 -0.69883249 -410.58915 0 70500 -410.58915 -410.58915 -0.00044688245 0.0064801026 -0.0027938953 -0.0050268546 -410.58915 0 70600 -410.58915 -410.58915 -0.0018875993 -0.0017434666 -0.00014755957 -0.0037717716 -410.58915 0 70662 -410.58915 -410.58915 -1.0101279e-05 0.00030283415 -0.00017376949 -0.0001593685 -410.58915 0 Loop time of 0.377052 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.588435785 -410.589149914 -410.589149914 Force two-norm initial, final = 0.49413 5.25901e-07 Force max component initial, final = 0.291242 2.59003e-07 Final line search alpha, max atom move = 1 2.59003e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31301 | 0.31301 | 0.31301 | 0.0 | 83.02 Neigh | 0.010588 | 0.010588 | 0.010588 | 0.0 | 2.81 Comm | 0.013002 | 0.013002 | 0.013002 | 0.0 | 3.45 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.13 Other | | 0.03985 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70662 -410.59839 -410.59839 -27.4336 -362.0121 372.89916 -93.18786 -410.59839 0 70700 -410.59856 -410.59856 2.1613917 3.7023588 -1.2717999 4.0536161 -410.59856 0 70800 -410.59856 -410.59856 -1.0823493 -0.53084553 -1.6896537 -1.0265487 -410.59856 0 70900 -410.59856 -410.59856 -0.0040881491 -0.0031860999 -0.0014249571 -0.0076533904 -410.59856 0 71000 -410.59856 -410.59856 -0.0074144423 -0.0065072375 -0.0078739138 -0.0078621755 -410.59856 0 71100 -410.59856 -410.59856 -3.2445459e-06 -5.9815384e-05 2.3358591e-05 2.6723155e-05 -410.59856 0 71156 -410.59856 -410.59856 -3.7812758e-08 -9.7429313e-07 1.3068771e-06 -4.4602227e-07 -410.59856 0 Loop time of 0.541616 on 1 procs for 494 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.598394103 -410.598562377 -410.598562377 Force two-norm initial, final = 0.452638 1.50168e-09 Force max component initial, final = 0.318861 1.1171e-09 Final line search alpha, max atom move = 1 1.1171e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46113 | 0.46113 | 0.46113 | 0.0 | 85.14 Neigh | 0.0055285 | 0.0055285 | 0.0055285 | 0.0 | 1.02 Comm | 0.042177 | 0.042177 | 0.042177 | 0.0 | 7.79 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.08 Other | | 0.03226 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71156 -410.58769 -410.58769 32.371241 4.4502798 -16.690934 109.35438 -410.58769 0 71200 -410.58775 -410.58775 1.7039623 3.9953667 -0.23476431 1.3512847 -410.58775 0 71300 -410.58776 -410.58776 0.79366585 0.72608539 0.057923744 1.5969884 -410.58776 0 71400 -410.58776 -410.58776 -0.47444509 -0.88400122 -0.5658391 0.026505044 -410.58776 0 71500 -410.58776 -410.58776 -0.46171093 -0.56744737 -0.5201288 -0.29755664 -410.58776 0 71600 -410.58776 -410.58776 0.0011042944 0.0096208987 -0.0052005073 -0.0011075081 -410.58776 0 71700 -410.58776 -410.58776 6.3508588e-06 5.059533e-06 3.7016878e-06 1.0291356e-05 -410.58776 0 71800 -410.58776 -410.58776 3.0687483e-07 4.6991541e-07 1.3182914e-07 3.1887995e-07 -410.58776 0 71884 -410.58776 -410.58776 8.6465805e-10 1.0041046e-09 -6.6836168e-10 2.2582312e-09 -410.58776 0 Loop time of 0.927617 on 1 procs for 728 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.587693884 -410.587756779 -410.587756779 Force two-norm initial, final = 0.0995693 4.47899e-12 Force max component initial, final = 0.0935054 1.93088e-12 Final line search alpha, max atom move = 1 1.93088e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80679 | 0.80679 | 0.80679 | 0.0 | 86.97 Neigh | 0.037529 | 0.037529 | 0.037529 | 0.0 | 4.05 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 1.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.07 Other | | 0.06616 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71884 -410.57387 -410.57387 41.213202 -392.27685 375.2088 140.70765 -410.57387 0 71900 -410.57408 -410.57408 -9.0875012 -46.720473 21.253883 -1.7959131 -410.57408 0 72000 -410.57409 -410.57409 0.554227 0.20593841 0.085012323 1.3717303 -410.57409 0 72100 -410.57409 -410.57409 0.01063286 0.026095516 0.015042836 -0.0092397714 -410.57409 0 72200 -410.57409 -410.57409 0.0021541925 0.003057996 0.00077132099 0.0026332605 -410.57409 0 72300 -410.57409 -410.57409 2.0234071e-07 1.764058e-07 2.2945486e-07 2.0116148e-07 -410.57409 0 72303 -410.57409 -410.57409 -7.1728703e-08 -6.7167249e-08 -5.6691535e-08 -9.1327325e-08 -410.57409 0 Loop time of 0.498223 on 1 procs for 419 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573872906 -410.574094259 -410.574094259 Force two-norm initial, final = 0.481358 1.36926e-10 Force max component initial, final = 0.335431 7.80895e-11 Final line search alpha, max atom move = 1 7.80895e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37842 | 0.37842 | 0.37842 | 0.0 | 75.95 Neigh | 0.024055 | 0.024055 | 0.024055 | 0.0 | 4.83 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 4.40 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.08 Other | | 0.07333 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72303 -410.54546 -410.54546 85.788845 -395.92344 364.56594 288.72404 -410.54546 0 72400 -410.54599 -410.54599 -0.58106516 1.4821971 -6.5391323 3.3137397 -410.54599 0 72500 -410.54599 -410.54599 -0.88422127 -1.2525669 -0.74724156 -0.65285533 -410.54599 0 72600 -410.54599 -410.54599 0.15465799 0.096921506 0.20590535 0.16114709 -410.54599 0 72700 -410.54599 -410.54599 0.0089295578 -0.015536594 -0.057653962 0.09997923 -410.54599 0 72800 -410.54599 -410.54599 3.174752e-05 1.4659229e-05 3.745513e-05 4.31282e-05 -410.54599 0 72900 -410.54599 -410.54599 -3.9470141e-08 -1.1782865e-08 -6.770664e-08 -3.8920918e-08 -410.54599 0 73000 -410.54599 -410.54599 -1.7120458e-09 -1.8179197e-09 -1.6038539e-09 -1.7143637e-09 -410.54599 0 73100 -410.54599 -410.54599 4.106943e-11 1.1840151e-09 -1.5354522e-09 4.7464544e-10 -410.54599 0 73133 -410.54599 -410.54599 -1.1007321e-09 -2.4526357e-09 -1.0151853e-09 1.6562466e-10 -410.54599 0 Loop time of 0.822787 on 1 procs for 830 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545464586 -410.545990179 -410.545990179 Force two-norm initial, final = 0.528581 2.75841e-12 Force max component initial, final = 0.338559 2.09815e-12 Final line search alpha, max atom move = 1 2.09815e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67174 | 0.67174 | 0.67174 | 0.0 | 81.64 Neigh | 0.010452 | 0.010452 | 0.010452 | 0.0 | 1.27 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 2.21 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.09 Other | | 0.1215 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73133 -410.50916 -410.50916 111.49195 -371.62252 334.79067 371.3077 -410.50916 0 73200 -410.50991 -410.50991 0.25326568 0.97717631 1.1564871 -1.3738664 -410.50991 0 73300 -410.50992 -410.50992 0.14439489 0.22292941 0.19904042 0.011214836 -410.50992 0 73400 -410.50992 -410.50992 0.11724454 -0.074163649 1.228699 -0.80280171 -410.50992 0 73491 -410.50992 -410.50992 -0.00078725463 0.013803275 -0.0027058886 -0.01345915 -410.50992 0 Loop time of 0.234851 on 1 procs for 358 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.509157297 -410.509922619 -410.509922619 Force two-norm initial, final = 0.542684 2.36344e-05 Force max component initial, final = 0.317799 1.18089e-05 Final line search alpha, max atom move = 1 1.18089e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19142 | 0.19142 | 0.19142 | 0.0 | 81.51 Neigh | 0.009901 | 0.009901 | 0.009901 | 0.0 | 4.22 Comm | 0.0082293 | 0.0082293 | 0.0082293 | 0.0 | 3.50 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.04 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.13 Other | | 0.02491 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73491 -410.47098 -410.47098 119.28321 -324.88578 290.16864 392.56676 -410.47098 0 73500 -410.47159 -410.47159 -120.69843 8.71808 -140.44103 -230.37233 -410.47159 0 73600 -410.47179 -410.47179 -0.20293756 -1.6569778 0.1211548 0.92701036 -410.47179 0 73700 -410.47179 -410.47179 0.079347278 -0.15193539 -0.31975537 0.70973259 -410.47179 0 73800 -410.47179 -410.47179 0.00047885808 0.021209737 -0.0081147692 -0.011658393 -410.47179 0 73900 -410.47179 -410.47179 3.0904798e-05 0.00015482506 0.00025210182 -0.00031421248 -410.47179 0 73978 -410.47179 -410.47179 4.3284066e-08 3.8404896e-08 4.2029589e-08 4.9417714e-08 -410.47179 0 Loop time of 0.535655 on 1 procs for 487 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47098043 -410.471789474 -410.471789474 Force two-norm initial, final = 0.513104 6.75414e-11 Force max component initial, final = 0.335738 4.22595e-11 Final line search alpha, max atom move = 1 4.22595e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45408 | 0.45408 | 0.45408 | 0.0 | 84.77 Neigh | 0.018697 | 0.018697 | 0.018697 | 0.0 | 3.49 Comm | 0.027911 | 0.027911 | 0.027911 | 0.0 | 5.21 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.03438 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73978 -410.43569 -410.43569 112.08831 -262.00684 235.33438 362.93737 -410.43569 0 74000 -410.4363 -410.4363 9.3762744 4.2849503 9.3304756 14.513397 -410.4363 0 74100 -410.43636 -410.43636 -0.24263819 0.77415947 -1.1791232 -0.32295081 -410.43636 0 74200 -410.43636 -410.43636 0.10930388 -0.94920488 0.34343485 0.93368168 -410.43636 0 74300 -410.43636 -410.43636 -0.17071449 -0.0003099553 -0.1557761 -0.35605743 -410.43636 0 74400 -410.43636 -410.43636 0.013148908 -0.019684763 -0.013679958 0.072811445 -410.43636 0 74500 -410.43636 -410.43636 -3.7200853e-06 3.5293837e-05 -1.0400149e-05 -3.6053944e-05 -410.43636 0 74600 -410.43636 -410.43636 2.3370394e-07 -3.1969006e-06 -2.8002854e-06 6.6982978e-06 -410.43636 0 74700 -410.43636 -410.43636 2.106819e-09 3.5467427e-09 8.3641241e-09 -5.5904098e-09 -410.43636 0 74748 -410.43636 -410.43636 3.9232317e-08 1.8671193e-08 4.4111367e-08 5.491439e-08 -410.43636 0 Loop time of 0.984794 on 1 procs for 770 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435693786 -410.43636239 -410.43636239 Force two-norm initial, final = 0.443807 6.263e-11 Force max component initial, final = 0.310425 4.69648e-11 Final line search alpha, max atom move = 1 4.69648e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83435 | 0.83435 | 0.83435 | 0.0 | 84.72 Neigh | 0.02874 | 0.02874 | 0.02874 | 0.0 | 2.92 Comm | 0.029468 | 0.029468 | 0.029468 | 0.0 | 2.99 Output | 0.01578 | 0.01578 | 0.01578 | 0.0 | 1.60 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.07 Other | | 0.07577 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74748 -410.4068 -410.4068 115.26616 -140.71734 179.38008 307.13573 -410.4068 0 74800 -410.40725 -410.40725 7.8751622 7.4585802 8.3334099 7.8334965 -410.40725 0 74900 -410.40726 -410.40726 0.0079899903 0.20461362 -0.16994734 -0.010696313 -410.40726 0 75000 -410.40726 -410.40726 -0.0073762191 -0.078436777 -0.05247331 0.10878143 -410.40726 0 75100 -410.40726 -410.40726 -0.00047464002 -0.00077683638 0.00047299682 -0.0011200805 -410.40726 0 75200 -410.40726 -410.40726 6.2192432e-07 4.993248e-07 6.7058363e-07 6.9586454e-07 -410.40726 0 75300 -410.40726 -410.40726 1.6322568e-09 3.3572416e-09 -6.3545372e-09 7.8940659e-09 -410.40726 0 75317 -410.40726 -410.40726 -7.5232493e-09 -2.7779991e-09 -5.5188161e-09 -1.4272933e-08 -410.40726 0 Loop time of 0.716114 on 1 procs for 569 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406804271 -410.407263565 -410.407263565 Force two-norm initial, final = 0.337547 1.41517e-11 Force max component initial, final = 0.26272 1.22083e-11 Final line search alpha, max atom move = 1 1.22083e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59574 | 0.59574 | 0.59574 | 0.0 | 83.19 Neigh | 0.013275 | 0.013275 | 0.013275 | 0.0 | 1.85 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 3.45 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.07 Other | | 0.08177 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75317 -410.38804 -410.38804 104.66006 -25.9347 117.87615 222.03872 -410.38804 0 75400 -410.38827 -410.38827 -0.1192151 2.0837371 6.1032355 -8.544618 -410.38827 0 75500 -410.38827 -410.38827 0.33210002 2.3670156 0.15473831 -1.5254538 -410.38827 0 75600 -410.38827 -410.38827 -1.431919 -1.9953333 -0.23077853 -2.0696453 -410.38827 0 75700 -410.38827 -410.38827 0.06905192 -0.52253525 0.4621681 0.26752291 -410.38827 0 75781 -410.38827 -410.38827 -0.015381059 -0.017504459 -0.01232803 -0.016310689 -410.38827 0 Loop time of 0.594715 on 1 procs for 464 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388042437 -410.388274678 -410.388274678 Force two-norm initial, final = 0.22412 2.69635e-05 Force max component initial, final = 0.189946 1.49762e-05 Final line search alpha, max atom move = 1 1.49762e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51431 | 0.51431 | 0.51431 | 0.0 | 86.48 Neigh | 0.0094831 | 0.0094831 | 0.0094831 | 0.0 | 1.59 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 1.69 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.07 Other | | 0.06034 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75781 -410.3805 -410.3805 1.3678734 2.7101227 10.544412 -9.1509147 -410.3805 0 75800 -410.38055 -410.38055 -3.6187253 -30.265775 3.8533987 15.5562 -410.38055 0 75900 -410.38056 -410.38056 0.26329714 0.15033125 0.29366299 0.34589719 -410.38056 0 76000 -410.38056 -410.38056 0.11970099 -0.41967424 1.2252287 -0.44645152 -410.38056 0 76100 -410.38056 -410.38056 0.0079079187 0.010062016 0.010811827 0.0028499133 -410.38056 0 76200 -410.38056 -410.38056 -0.0001829188 -0.00018661411 -0.00019417731 -0.00016796497 -410.38056 0 76300 -410.38056 -410.38056 2.8762724e-09 4.2794297e-09 3.9074693e-09 4.4191835e-10 -410.38056 0 76378 -410.38056 -410.38056 -8.3059437e-09 -1.4503161e-08 -8.4521319e-09 -1.9625387e-09 -410.38056 0 Loop time of 0.757595 on 1 procs for 597 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380495905 -410.380563893 -410.380563893 Force two-norm initial, final = 0.0307469 2.01913e-11 Force max component initial, final = 0.013091 1.24079e-11 Final line search alpha, max atom move = 1 1.24079e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67782 | 0.67782 | 0.67782 | 0.0 | 89.47 Neigh | 0.0092995 | 0.0092995 | 0.0092995 | 0.0 | 1.23 Comm | 0.013212 | 0.013212 | 0.013212 | 0.0 | 1.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.07 Other | | 0.05661 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76378 -410.38285 -410.38285 -54.580963 31.995099 -59.284368 -136.45362 -410.38285 0 76400 -410.3829 -410.3829 -25.879138 -22.512889 -31.09226 -24.032264 -410.3829 0 76500 -410.38291 -410.38291 0.40145123 0.41224304 1.0015735 -0.20946279 -410.38291 0 76600 -410.38291 -410.38291 0.27351119 0.10812166 0.64184353 0.070568368 -410.38291 0 76700 -410.38291 -410.38291 0.67427449 0.69422658 0.7704665 0.55813038 -410.38291 0 76800 -410.38291 -410.38291 0.27024009 0.20586675 0.23408057 0.37077295 -410.38291 0 76900 -410.38291 -410.38291 -0.52077142 -0.82001715 -0.55687774 -0.18541938 -410.38291 0 77000 -410.38291 -410.38291 0.11795373 0.15964194 0.14895742 0.045261837 -410.38291 0 77051 -410.38291 -410.38291 0.055458069 0.016501282 0.053459513 0.096413413 -410.38291 0 Loop time of 0.844204 on 1 procs for 673 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382853533 -410.382910793 -410.382910793 Force two-norm initial, final = 0.131967 0.000108456 Force max component initial, final = 0.116741 8.24866e-05 Final line search alpha, max atom move = 1 8.24866e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71983 | 0.71983 | 0.71983 | 0.0 | 85.27 Neigh | 0.0097287 | 0.0097287 | 0.0097287 | 0.0 | 1.15 Comm | 0.038794 | 0.038794 | 0.038794 | 0.0 | 4.60 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.07512 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77051 -410.39601 -410.39601 -100.90313 -37.588502 -97.452934 -167.66797 -410.39601 0 77100 -410.39617 -410.39617 4.1809077 -2.0142236 8.893643 5.6633038 -410.39617 0 77200 -410.39618 -410.39618 0.88257645 0.83915893 1.1863433 0.62222716 -410.39618 0 77300 -410.39618 -410.39618 0.74197672 1.1685982 0.35042785 0.70690408 -410.39618 0 77400 -410.39618 -410.39618 0.40359294 0.20624854 0.5011767 0.50335358 -410.39618 0 77500 -410.39618 -410.39618 0.17766098 0.22264145 0.25937527 0.050966217 -410.39618 0 77600 -410.39618 -410.39618 0.11371321 0.0049431271 0.057401671 0.27879484 -410.39618 0 77700 -410.39618 -410.39618 0.0092235234 0.039321275 -0.011322311 -0.00032839404 -410.39618 0 77800 -410.39618 -410.39618 1.4611214e-05 -0.00096473741 0.0004171823 0.00059138875 -410.39618 0 77846 -410.39618 -410.39618 -1.8364589e-08 -2.7442606e-07 2.1326492e-07 6.0673714e-09 -410.39618 0 Loop time of 0.873797 on 1 procs for 795 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396005188 -410.396180397 -410.396180397 Force two-norm initial, final = 0.177184 2.23136e-09 Force max component initial, final = 0.14344 4.86813e-10 Final line search alpha, max atom move = 1 4.86813e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73889 | 0.73889 | 0.73889 | 0.0 | 84.56 Neigh | 0.0085795 | 0.0085795 | 0.0085795 | 0.0 | 0.98 Comm | 0.032341 | 0.032341 | 0.032341 | 0.0 | 3.70 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.09316 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77846 -410.41969 -410.41969 -93.660996 122.45553 -155.69909 -247.73943 -410.41969 0 77900 -410.42003 -410.42003 -6.1087681 -0.19057322 -10.421943 -7.7137883 -410.42003 0 78000 -410.42004 -410.42004 -0.19521503 -0.57607048 -1.6938519 1.6842772 -410.42004 0 78100 -410.42004 -410.42004 0.021385619 0.018899634 0.019603204 0.025654018 -410.42004 0 78200 -410.42004 -410.42004 -0.00031146753 -0.00032966499 -0.00028376513 -0.00032097248 -410.42004 0 78298 -410.42004 -410.42004 -2.1861893e-07 -2.3103178e-07 -2.3262425e-07 -1.9220077e-07 -410.42004 0 Loop time of 0.590482 on 1 procs for 452 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419692237 -410.420041489 -410.420041489 Force two-norm initial, final = 0.281096 8.17801e-10 Force max component initial, final = 0.211925 1.98993e-10 Final line search alpha, max atom move = 1 1.98993e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46567 | 0.46567 | 0.46567 | 0.0 | 78.86 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 2.89 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 1.84 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.08 Other | | 0.09632 | | | 16.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78298 -410.45031 -410.45031 -91.387183 240.05663 -209.27167 -304.94651 -410.45031 0 78300 -410.45037 -410.45037 -38.1312 -57.608435 -58.581524 1.7963583 -410.45037 0 78400 -410.45085 -410.45085 -4.359778 -3.5589808 -10.425073 0.90472018 -410.45085 0 78500 -410.45085 -410.45085 -0.023361674 0.080820251 -0.059426044 -0.091479228 -410.45085 0 78600 -410.45085 -410.45085 0.0066698739 -0.011676807 0.012196984 0.019489446 -410.45085 0 78700 -410.45085 -410.45085 4.4868185e-07 -5.6409433e-06 1.0141754e-05 -3.1547648e-06 -410.45085 0 78800 -410.45085 -410.45085 -7.0155384e-09 -1.0580334e-08 -5.2940773e-09 -5.1722038e-09 -410.45085 0 78900 -410.45085 -410.45085 -6.2269145e-10 -3.7202559e-10 7.8012038e-11 -1.5740608e-09 -410.45085 0 79000 -410.45085 -410.45085 8.7492037e-10 7.925572e-10 8.4452737e-10 9.8767654e-10 -410.45085 0 79048 -410.45085 -410.45085 1.6553626e-10 3.6862067e-09 7.6400849e-10 -3.9536064e-09 -410.45085 0 Loop time of 0.766004 on 1 procs for 750 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450306156 -410.450853189 -410.450853189 Force two-norm initial, final = 0.387796 4.8819e-12 Force max component initial, final = 0.260842 3.38207e-12 Final line search alpha, max atom move = 1 3.38207e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62718 | 0.62718 | 0.62718 | 0.0 | 81.88 Neigh | 0.021237 | 0.021237 | 0.021237 | 0.0 | 2.77 Comm | 0.016203 | 0.016203 | 0.016203 | 0.0 | 2.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.09 Other | | 0.1006 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79048 -410.48433 -410.48433 -100.15665 301.00792 -262.30687 -339.17099 -410.48433 0 79100 -410.48501 -410.48501 -6.0244612 -8.1303173 -3.5971331 -6.3459332 -410.48501 0 79200 -410.48503 -410.48503 0.91175731 1.0259356 0.50452512 1.2048112 -410.48503 0 79300 -410.48503 -410.48503 0.36745375 0.64959822 0.3406619 0.11210113 -410.48503 0 79400 -410.48503 -410.48503 -0.18679389 -0.1522509 -0.50985664 0.10172588 -410.48503 0 79500 -410.48503 -410.48503 -0.013958451 0.0014215443 0.14473291 -0.1880298 -410.48503 0 79600 -410.48503 -410.48503 0.00031174759 -0.0009484791 0.00081571013 0.0010680117 -410.48503 0 79700 -410.48503 -410.48503 -2.9343074e-06 -9.3374451e-06 1.2234898e-05 -1.1700375e-05 -410.48503 0 79800 -410.48503 -410.48503 3.7790506e-08 3.8616165e-08 3.6678092e-08 3.8077263e-08 -410.48503 0 79864 -410.48503 -410.48503 7.022785e-09 1.1763355e-08 7.2700575e-09 2.0349425e-09 -410.48503 0 Loop time of 0.765181 on 1 procs for 816 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484329956 -410.485027459 -410.485027459 Force two-norm initial, final = 0.459263 1.23796e-11 Force max component initial, final = 0.290096 1.00579e-11 Final line search alpha, max atom move = 1 1.00579e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66934 | 0.66934 | 0.66934 | 0.0 | 87.47 Neigh | 0.012715 | 0.012715 | 0.012715 | 0.0 | 1.66 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 2.54 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.06278 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79864 -410.51734 -410.51734 -95.513274 348.42566 -307.31798 -327.6475 -410.51734 0 79900 -410.51799 -410.51799 1.6675713 -4.2358958 43.919606 -34.680996 -410.51799 0 80000 -410.51803 -410.51803 -4.7160047 -6.1338571 2.4840654 -10.498222 -410.51803 0 80100 -410.51803 -410.51803 0.31388379 0.75822182 -0.084861764 0.26829131 -410.51803 0 80200 -410.51803 -410.51803 0.08829397 -0.024432556 0.026300585 0.26301388 -410.51803 0 80300 -410.51803 -410.51803 -0.0079307377 -0.0081200389 -0.0082055935 -0.0074665805 -410.51803 0 80400 -410.51803 -410.51803 -4.3229963e-05 -7.255768e-05 -4.8222284e-05 -8.9099253e-06 -410.51803 0 80498 -410.51803 -410.51803 4.8684855e-07 2.6610922e-07 6.3849291e-07 5.5594352e-07 -410.51803 0 Loop time of 0.951126 on 1 procs for 634 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517341309 -410.518033546 -410.518033546 Force two-norm initial, final = 0.496133 7.68128e-10 Force max component initial, final = 0.297988 5.4614e-10 Final line search alpha, max atom move = 1 5.4614e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75479 | 0.75479 | 0.75479 | 0.0 | 79.36 Neigh | 0.057378 | 0.057378 | 0.057378 | 0.0 | 6.03 Comm | 0.045221 | 0.045221 | 0.045221 | 0.0 | 4.75 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.08 Other | | 0.0929 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80498 -410.54466 -410.54466 -121.74917 347.30209 -348.62092 -363.92867 -410.54466 0 80500 -410.54478 -410.54478 -37.812473 -48.984413 -65.926945 1.4739397 -410.54478 0 80600 -410.54533 -410.54533 1.1397189 1.6760875 0.12578203 1.6172872 -410.54533 0 80700 -410.54533 -410.54533 -0.59482644 -0.37085642 -0.36922983 -1.0443931 -410.54533 0 80800 -410.54533 -410.54533 -0.082462383 0.064028725 -0.14224414 -0.16917174 -410.54533 0 80900 -410.54533 -410.54533 -4.2091974e-05 -1.1532653e-05 -0.0001530014 3.8258128e-05 -410.54533 0 81000 -410.54533 -410.54533 -2.3653959e-05 -1.4697184e-05 -1.8734139e-05 -3.7530552e-05 -410.54533 0 81100 -410.54533 -410.54533 2.7421533e-09 -1.7547902e-08 1.475392e-08 1.1020442e-08 -410.54533 0 81200 -410.54533 -410.54533 1.5486764e-09 9.3854669e-11 5.2879876e-09 -7.3581298e-10 -410.54533 0 81218 -410.54533 -410.54533 -2.4939651e-09 -5.6738093e-09 1.3487369e-09 -3.1568228e-09 -410.54533 0 Loop time of 0.956878 on 1 procs for 720 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.544656259 -410.545330784 -410.545330784 Force two-norm initial, final = 0.530889 5.83115e-12 Force max component initial, final = 0.311224 4.85007e-12 Final line search alpha, max atom move = 1 4.85007e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82622 | 0.82622 | 0.82622 | 0.0 | 86.35 Neigh | 0.0098603 | 0.0098603 | 0.0098603 | 0.0 | 1.03 Comm | 0.016023 | 0.016023 | 0.016023 | 0.0 | 1.67 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.07 Other | | 0.1039 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81218 -410.56097 -410.56097 -136.12518 325.41944 -381.07524 -352.71973 -410.56097 0 81300 -410.56148 -410.56148 7.361929 4.6086949 0.27902053 17.198071 -410.56148 0 81400 -410.56149 -410.56149 -1.6995761 -0.20140439 -2.1197688 -2.777555 -410.56149 0 81500 -410.56149 -410.56149 0.25457683 0.55623368 -0.047144568 0.25464138 -410.56149 0 81600 -410.56149 -410.56149 -0.014430429 -0.0071047976 -0.025208196 -0.010978294 -410.56149 0 81700 -410.56149 -410.56149 -2.5498436e-06 2.8730584e-05 -2.2559333e-05 -1.3820781e-05 -410.56149 0 81800 -410.56149 -410.56149 -1.3453068e-06 -1.9828196e-06 -1.9830649e-06 -7.0035805e-08 -410.56149 0 81834 -410.56149 -410.56149 -1.3464164e-07 -3.4221905e-07 -1.4588333e-06 1.3971274e-06 -410.56149 0 Loop time of 0.77727 on 1 procs for 616 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.560968453 -410.561494191 -410.561494191 Force two-norm initial, final = 0.527879 1.75746e-09 Force max component initial, final = 0.325858 1.24763e-09 Final line search alpha, max atom move = 1 1.24763e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60417 | 0.60417 | 0.60417 | 0.0 | 77.73 Neigh | 0.041046 | 0.041046 | 0.041046 | 0.0 | 5.28 Comm | 0.045149 | 0.045149 | 0.045149 | 0.0 | 5.81 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.08 Other | | 0.08621 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81834 -410.55949 -410.55949 11.283551 370.08886 -366.25919 30.020979 -410.55949 0 81900 -410.55983 -410.55983 -1.9083728 -4.9044203 -3.4528147 2.6321167 -410.55983 0 82000 -410.55988 -410.55988 0.85971435 12.918955 -7.9212755 -2.4185365 -410.55988 0 82100 -410.55988 -410.55988 0.67901087 0.79256213 0.39409909 0.85037138 -410.55988 0 82200 -410.55988 -410.55988 -0.072587343 -0.062091951 -0.07815253 -0.077517548 -410.55988 0 82300 -410.55988 -410.55988 9.7265391e-06 -0.00021605401 0.00023779304 7.440586e-06 -410.55988 0 82400 -410.55988 -410.55988 -1.5556422e-08 -8.1323399e-08 4.3873596e-08 -9.2194635e-09 -410.55988 0 82500 -410.55988 -410.55988 1.1441311e-08 3.8495711e-09 2.2267961e-08 8.2064012e-09 -410.55988 0 Loop time of 0.547444 on 1 procs for 666 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559492832 -410.559881193 -410.559881193 Force two-norm initial, final = 0.447296 2.07578e-11 Force max component initial, final = 0.316422 1.9045e-11 Final line search alpha, max atom move = 1 1.9045e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43648 | 0.43648 | 0.43648 | 0.0 | 79.73 Neigh | 0.02208 | 0.02208 | 0.02208 | 0.0 | 4.03 Comm | 0.027473 | 0.027473 | 0.027473 | 0.0 | 5.02 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.17 Other | | 0.06038 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82500 -410.53505 -410.53505 162.77522 377.49733 -332.82243 443.65076 -410.53505 0 82600 -410.53594 -410.53594 1.6398921 1.9568824 2.4279725 0.53482144 -410.53594 0 82700 -410.53594 -410.53594 0.35661975 1.095933 -0.0081819804 -0.017891721 -410.53594 0 82800 -410.53594 -410.53594 -0.14976613 -0.58428033 1.2314124 -1.0964304 -410.53594 0 82900 -410.53594 -410.53594 -0.024967016 -0.2386454 -0.03000803 0.19375238 -410.53594 0 83000 -410.53594 -410.53594 0.0011118989 -9.182982e-05 0.0013038455 0.0021236809 -410.53594 0 83100 -410.53594 -410.53594 0.00017067997 0.00098201553 0.00018936762 -0.00065934322 -410.53594 0 83200 -410.53594 -410.53594 -1.4362208e-05 2.6548491e-05 -1.2055942e-05 -5.7579174e-05 -410.53594 0 83229 -410.53594 -410.53594 1.3135323e-07 6.7583615e-08 2.888207e-07 3.7655368e-08 -410.53594 0 Loop time of 0.941249 on 1 procs for 729 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535048767 -410.535944018 -410.535944018 Force two-norm initial, final = 0.580894 5.30835e-10 Force max component initial, final = 0.379317 2.47055e-10 Final line search alpha, max atom move = 1 2.47055e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77342 | 0.77342 | 0.77342 | 0.0 | 82.17 Neigh | 0.0441 | 0.0441 | 0.0441 | 0.0 | 4.69 Comm | 0.062892 | 0.062892 | 0.062892 | 0.0 | 6.68 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.06002 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83229 -410.48633 -410.48633 188.15969 269.18774 -305.20932 600.50065 -410.48633 0 83300 -410.48799 -410.48799 -1.2627062 0.94555908 -4.438008 -0.29566956 -410.48799 0 83400 -410.48801 -410.48801 -1.1000887 -0.85403841 -1.2654467 -1.1807811 -410.48801 0 83500 -410.48801 -410.48801 -0.15414246 -0.069619278 -0.1364067 -0.25640142 -410.48801 0 83600 -410.48801 -410.48801 0.19464693 0.27400798 0.07836902 0.23156378 -410.48801 0 83700 -410.48801 -410.48801 0.19454563 0.42238396 0.14102764 0.020225306 -410.48801 0 83800 -410.48801 -410.48801 0.13991532 0.1473152 0.23655239 0.035878358 -410.48801 0 83900 -410.48801 -410.48801 0.053705113 0.051288809 0.073422301 0.036404231 -410.48801 0 84000 -410.48801 -410.48801 0.0053129639 0.0059301183 0.004310951 0.0056978224 -410.48801 0 84100 -410.48801 -410.48801 0.00038979593 0.00019553953 0.00085409719 0.00011975106 -410.48801 0 84200 -410.48801 -410.48801 8.9004611e-08 1.0613452e-06 1.3522837e-06 -2.146615e-06 -410.48801 0 84300 -410.48801 -410.48801 3.2369473e-08 8.1555852e-08 1.6108733e-07 -1.4553476e-07 -410.48801 0 84342 -410.48801 -410.48801 -3.62751e-08 7.1953984e-08 -1.1091423e-07 -6.9865053e-08 -410.48801 0 Loop time of 1.48753 on 1 procs for 1113 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.486326041 -410.488011606 -410.488011606 Force two-norm initial, final = 0.639897 1.30261e-10 Force max component initial, final = 0.513499 9.48845e-11 Final line search alpha, max atom move = 1 9.48845e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 84.14 Neigh | 0.044566 | 0.044566 | 0.044566 | 0.0 | 3.00 Comm | 0.033463 | 0.033463 | 0.033463 | 0.0 | 2.25 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.08 Other | | 0.1566 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84342 -410.4138 -410.4138 217.75443 146.74236 -262.77625 769.29717 -410.4138 0 84400 -410.41677 -410.41677 -54.905393 -34.811477 -87.692583 -42.21212 -410.41677 0 84500 -410.41685 -410.41685 4.7447632 9.4611542 6.4964383 -1.7233028 -410.41685 0 84600 -410.41685 -410.41685 0.02342455 0.0061259026 0.030100699 0.034047049 -410.41685 0 84700 -410.41685 -410.41685 -0.00020051446 1.187756e-05 0.00048390259 -0.0010973235 -410.41685 0 84725 -410.41685 -410.41685 0.0008163654 0.00077061353 0.00078440414 0.00089407854 -410.41685 0 Loop time of 0.572479 on 1 procs for 383 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413797906 -410.416852632 -410.416852632 Force two-norm initial, final = 0.741034 1.22069e-06 Force max component initial, final = 0.657931 7.64486e-07 Final line search alpha, max atom move = 1 7.64486e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38506 | 0.38506 | 0.38506 | 0.0 | 67.26 Neigh | 0.065116 | 0.065116 | 0.065116 | 0.0 | 11.37 Comm | 0.010289 | 0.010289 | 0.010289 | 0.0 | 1.80 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.08 Other | | 0.1115 | | | 19.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84725 -410.32189 -410.32189 281.93397 52.389638 -208.46146 1001.8737 -410.32189 0 84800 -410.32671 -410.32671 26.889314 53.570208 -0.86320476 27.960939 -410.32671 0 84900 -410.32678 -410.32678 -0.54949017 -5.8469101 1.0248617 3.1735779 -410.32678 0 85000 -410.32678 -410.32678 -3.0546553 -4.7654013 -1.3397264 -3.0588383 -410.32678 0 85100 -410.32678 -410.32678 -0.069268363 0.13093523 -0.048949876 -0.28979045 -410.32678 0 85200 -410.32678 -410.32678 -0.022527518 -0.076966058 0.061008351 -0.051624845 -410.32678 0 85300 -410.32678 -410.32678 -0.00038455102 0.00035406372 -0.00091586877 -0.00059184801 -410.32678 0 85400 -410.32678 -410.32678 -6.3663176e-06 -3.0102708e-06 -8.9317856e-06 -7.1568965e-06 -410.32678 0 85500 -410.32678 -410.32678 -8.1233018e-10 1.274109e-08 1.0676195e-08 -2.5854276e-08 -410.32678 0 85536 -410.32678 -410.32678 2.0887986e-09 3.5981269e-09 2.0391903e-09 6.2907869e-10 -410.32678 0 Loop time of 0.644123 on 1 procs for 811 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321891064 -410.326777072 -410.326777072 Force two-norm initial, final = 0.921681 4.80364e-12 Force max component initial, final = 0.856979 3.07876e-12 Final line search alpha, max atom move = 1 3.07876e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4936 | 0.4936 | 0.4936 | 0.0 | 76.63 Neigh | 0.045059 | 0.045059 | 0.045059 | 0.0 | 7.00 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 3.32 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.08307 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85536 -410.21802 -410.21802 326.43712 -33.472154 -155.85753 1168.641 -410.21802 0 85600 -410.2246 -410.2246 -10.546512 -13.405324 -19.683249 1.4490387 -410.2246 0 85700 -410.22471 -410.22471 -3.087954 -5.4242485 -0.078551599 -3.7610618 -410.22471 0 85800 -410.22472 -410.22472 -0.94990971 -1.0445768 -0.38462018 -1.4205321 -410.22472 0 85900 -410.22472 -410.22472 -0.41100773 0.59281064 -1.2175348 -0.60829905 -410.22472 0 86000 -410.22472 -410.22472 0.032839284 0.04816443 0.026379327 0.023974096 -410.22472 0 86100 -410.22472 -410.22472 7.9154184e-05 8.8151842e-05 8.9628205e-05 5.9682506e-05 -410.22472 0 86112 -410.22472 -410.22472 -1.4047794e-06 0.00012927582 -0.00036304152 0.00022955136 -410.22472 0 Loop time of 0.891338 on 1 procs for 576 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218022864 -410.224716443 -410.224716443 Force two-norm initial, final = 1.06084 3.96799e-07 Force max component initial, final = 0.999848 3.10721e-07 Final line search alpha, max atom move = 1 3.10721e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6923 | 0.6923 | 0.6923 | 0.0 | 77.67 Neigh | 0.058629 | 0.058629 | 0.058629 | 0.0 | 6.58 Comm | 0.052374 | 0.052374 | 0.052374 | 0.0 | 5.88 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.07 Other | | 0.08729 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86112 -410.11078 -410.11078 376.08141 -67.449714 -85.923921 1281.6179 -410.11078 0 86200 -410.11855 -410.11855 -6.8360506 -9.8075079 5.2211611 -15.921805 -410.11855 0 86300 -410.1186 -410.1186 -0.11905853 -0.04249989 0.12815008 -0.4428258 -410.1186 0 86400 -410.1186 -410.1186 0.75079094 -0.10750731 1.6097421 0.75013806 -410.1186 0 86500 -410.1186 -410.1186 -0.076260386 -0.087680716 -0.082115034 -0.058985408 -410.1186 0 86600 -410.1186 -410.1186 0.0040374283 0.0040052064 0.0032431268 0.0048639516 -410.1186 0 86700 -410.1186 -410.1186 2.0531392e-06 8.6764677e-06 5.2435276e-06 -7.7605777e-06 -410.1186 0 86800 -410.1186 -410.1186 -6.5396092e-07 -5.9373676e-07 -5.6451988e-07 -8.0362613e-07 -410.1186 0 86900 -410.1186 -410.1186 -7.8105902e-08 -9.9343187e-08 -1.1147527e-07 -2.3499253e-08 -410.1186 0 87000 -410.1186 -410.1186 -1.7500117e-09 -5.2081978e-10 -3.1426607e-10 -4.4149492e-09 -410.1186 0 87015 -410.1186 -410.1186 -2.2497033e-09 -3.3546985e-09 -3.350264e-09 -4.4147568e-11 -410.1186 0 Loop time of 0.838749 on 1 procs for 903 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110780613 -410.118598566 -410.118598566 Force two-norm initial, final = 1.15527 4.33003e-12 Force max component initial, final = 1.09684 2.87267e-12 Final line search alpha, max atom move = 1 2.87267e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65613 | 0.65613 | 0.65613 | 0.0 | 78.23 Neigh | 0.047383 | 0.047383 | 0.047383 | 0.0 | 5.65 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 4.02 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.17 Other | | 0.09996 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87015 -410.00711 -410.00711 373.12627 -113.25559 -51.648369 1284.2828 -410.00711 0 87100 -410.01439 -410.01439 37.872974 141.56198 -34.230217 6.287159 -410.01439 0 87200 -410.01446 -410.01446 4.995902 4.4392223 3.8544406 6.6940431 -410.01446 0 87300 -410.01446 -410.01446 -1.4479717 -2.1149667 -3.1672857 0.93833735 -410.01446 0 87400 -410.01446 -410.01446 0.026752408 -0.15336753 0.41306067 -0.17943592 -410.01446 0 87500 -410.01446 -410.01446 0.16837697 0.23783064 0.31917229 -0.051872008 -410.01446 0 87600 -410.01446 -410.01446 0.0051093747 -0.0039712241 -0.018444881 0.03774423 -410.01446 0 87638 -410.01446 -410.01446 0.026574415 0.0084838049 0.016361538 0.054877903 -410.01446 0 Loop time of 0.614549 on 1 procs for 623 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.007105576 -410.014459781 -410.014459781 Force two-norm initial, final = 1.15821 6.06228e-05 Force max component initial, final = 1.0995 4.6973e-05 Final line search alpha, max atom move = 1 4.6973e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51104 | 0.51104 | 0.51104 | 0.0 | 83.16 Neigh | 0.028615 | 0.028615 | 0.028615 | 0.0 | 4.66 Comm | 0.028071 | 0.028071 | 0.028071 | 0.0 | 4.57 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.0461 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87638 -409.90992 -409.90992 354.83244 -144.99795 -29.898978 1239.3942 -409.90992 0 87700 -409.91642 -409.91642 35.812518 49.364084 21.943774 36.129697 -409.91642 0 87800 -409.91652 -409.91652 3.8924388 2.7617878 8.1060337 0.80949486 -409.91652 0 87900 -409.91652 -409.91652 -0.0061322567 -0.4646889 -0.10030131 0.54659345 -409.91652 0 88000 -409.91652 -409.91652 -0.0085398714 -0.0084944787 -0.017006035 -0.00011910011 -409.91652 0 88100 -409.91652 -409.91652 3.7491942e-05 0.0011445328 0.00025955945 -0.0012916164 -409.91652 0 88192 -409.91652 -409.91652 3.3147146e-06 1.3259256e-06 2.5800955e-06 6.0381229e-06 -409.91652 0 Loop time of 0.363708 on 1 procs for 554 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90991683 -409.916524888 -409.916524888 Force two-norm initial, final = 1.11903 5.98293e-09 Force max component initial, final = 1.06144 5.17021e-09 Final line search alpha, max atom move = 1 5.17021e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28971 | 0.28971 | 0.28971 | 0.0 | 79.65 Neigh | 0.024356 | 0.024356 | 0.024356 | 0.0 | 6.70 Comm | 0.012941 | 0.012941 | 0.012941 | 0.0 | 3.56 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.13 Other | | 0.03613 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88192 -409.82152 -409.82152 308.2999 -188.73563 -24.505998 1138.1413 -409.82152 0 88200 -409.8255 -409.8255 279.89293 65.502591 380.69158 393.48463 -409.8255 0 88300 -409.82699 -409.82699 18.24364 7.6729931 26.627059 20.430869 -409.82699 0 88400 -409.82701 -409.82701 0.057966003 -2.8521448 0.62895501 2.3970878 -409.82701 0 88500 -409.82701 -409.82701 0.87799959 0.62891129 1.046023 0.95906447 -409.82701 0 88600 -409.82701 -409.82701 -0.026732375 0.15681487 -0.089148944 -0.14786305 -409.82701 0 88700 -409.82701 -409.82701 -0.0023606096 -0.0068641668 -0.0061239341 0.0059062722 -409.82701 0 88707 -409.82701 -409.82701 0.0036039758 0.0033681076 0.00335247 0.0040913497 -409.82701 0 Loop time of 0.355807 on 1 procs for 515 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.821516381 -409.827009698 -409.827009698 Force two-norm initial, final = 1.033 5.42073e-06 Force max component initial, final = 0.975044 3.50447e-06 Final line search alpha, max atom move = 1 3.50447e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28345 | 0.28345 | 0.28345 | 0.0 | 79.66 Neigh | 0.022248 | 0.022248 | 0.022248 | 0.0 | 6.25 Comm | 0.012606 | 0.012606 | 0.012606 | 0.0 | 3.54 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.14 Other | | 0.0369 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88707 -409.74337 -409.74337 276.64829 -179.19241 -8.6357899 1017.7731 -409.74337 0 88800 -409.74771 -409.74771 -5.6328758 -5.0290339 -3.8374177 -8.0321758 -409.74771 0 88900 -409.74773 -409.74773 -1.9455155 -1.8669507 -3.0859186 -0.88367735 -409.74773 0 89000 -409.74773 -409.74773 -0.19600393 -0.15083693 -0.28779672 -0.14937813 -409.74773 0 89100 -409.74773 -409.74773 0.0016895271 -5.5682222e-05 0.0049415922 0.00018267139 -409.74773 0 89200 -409.74773 -409.74773 3.7950401e-05 9.8405192e-05 7.8672759e-05 -6.3226749e-05 -409.74773 0 89300 -409.74773 -409.74773 1.5235283e-08 1.6946837e-08 1.2500201e-08 1.6258811e-08 -409.74773 0 89400 -409.74773 -409.74773 5.5317154e-09 8.4023018e-09 6.2366589e-09 1.9561856e-09 -409.74773 0 89463 -409.74773 -409.74773 2.0220675e-08 1.2707813e-08 8.239567e-09 3.9714643e-08 -409.74773 0 Loop time of 0.692492 on 1 procs for 756 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743373549 -409.747727018 -409.747727018 Force two-norm initial, final = 0.924381 3.66093e-11 Force max component initial, final = 0.872189 3.40293e-11 Final line search alpha, max atom move = 1 3.40293e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58554 | 0.58554 | 0.58554 | 0.0 | 84.56 Neigh | 0.023778 | 0.023778 | 0.023778 | 0.0 | 3.43 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 2.46 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.06531 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 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 = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89463 -409.67685 -409.67685 238.65236 -158.78641 1.6302535 873.11323 -409.67685 0 89500 -409.67984 -409.67984 -18.496414 -14.646788 -15.785159 -25.057294 -409.67984 0 89600 -409.68004 -409.68004 -1.23916 -3.1484368 -0.41537257 -0.15367052 -409.68004 0 89700 -409.68005 -409.68005 0.36323392 0.30351216 0.46043796 0.32575164 -409.68005 0 89800 -409.68005 -409.68005 0.092391373 0.073592422 0.12230589 0.081275802 -409.68005 0 89900 -409.68005 -409.68005 0.0091897313 0.0063883783 0.011758468 0.0094223477 -409.68005 0 90000 -409.68005 -409.68005 4.9993075e-06 -6.6114771e-05 0.00012598157 -4.4868875e-05 -409.68005 0 90100 -409.68005 -409.68005 1.3321536e-06 1.7767678e-06 3.8466101e-07 1.8350319e-06 -409.68005 0 90200 -409.68005 -409.68005 3.6914562e-09 7.4487394e-09 4.5059948e-09 -8.803656e-10 -409.68005 0 90203 -409.68005 -409.68005 -1.5095216e-08 6.0843461e-08 -5.9993286e-08 -4.6135824e-08 -409.68005 0 Loop time of 0.523707 on 1 procs for 740 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.676853192 -409.680046237 -409.680046237 Force two-norm initial, final = 0.793269 8.90556e-11 Force max component initial, final = 0.748432 5.2175e-11 Final line search alpha, max atom move = 1 5.2175e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42378 | 0.42378 | 0.42378 | 0.0 | 80.92 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 4.72 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 3.53 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.14 Other | | 0.05585 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90203 -409.62276 -409.62276 214.65756 -122.63569 41.426264 725.1821 -409.62276 0 90300 -409.62497 -409.62497 9.1041733 8.7620067 15.839909 2.7106036 -409.62497 0 90400 -409.62498 -409.62498 1.8974568 4.0873241 2.6935496 -1.0885033 -409.62498 0 90500 -409.62498 -409.62498 1.0846933 2.1275137 0.46959344 0.6569729 -409.62498 0 90600 -409.62498 -409.62498 -0.1414323 0.006846987 -0.081132671 -0.35001121 -409.62498 0 90700 -409.62498 -409.62498 -0.022973872 -0.25924745 -0.10499552 0.29532136 -409.62498 0 90800 -409.62498 -409.62498 -0.15729875 0.0091158451 -0.033926396 -0.44708571 -409.62498 0 90900 -409.62498 -409.62498 0.089165395 0.087870978 0.090781533 0.088843673 -409.62498 0 91000 -409.62498 -409.62498 -1.6436981e-05 -0.00019061635 2.9860654e-05 0.00011144475 -409.62498 0 91100 -409.62498 -409.62498 1.4924906e-08 1.4352914e-08 1.4739793e-08 1.5682011e-08 -409.62498 0 91101 -409.62498 -409.62498 -4.3440458e-09 -5.1415391e-09 -4.3047041e-09 -3.5858942e-09 -409.62498 0 Loop time of 1.10912 on 1 procs for 898 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622762598 -409.624980249 -409.624980249 Force two-norm initial, final = 0.658185 1.38361e-11 Force max component initial, final = 0.621781 4.41001e-12 Final line search alpha, max atom move = 1 4.41001e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90999 | 0.90999 | 0.90999 | 0.0 | 82.05 Neigh | 0.036155 | 0.036155 | 0.036155 | 0.0 | 3.26 Comm | 0.037406 | 0.037406 | 0.037406 | 0.0 | 3.37 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.08 Other | | 0.1245 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91101 -409.58201 -409.58201 149.12109 -96.999521 3.8822749 540.48053 -409.58201 0 91200 -409.58324 -409.58324 -1.8591896 -6.9482308 -14.135384 15.506046 -409.58324 0 91300 -409.58324 -409.58324 0.97932078 0.5247415 1.019637 1.3935838 -409.58324 0 91400 -409.58324 -409.58324 0.54950923 1.0269707 0.32088656 0.30067047 -409.58324 0 91500 -409.58324 -409.58324 0.20610409 0.22469065 0.17247642 0.22114518 -409.58324 0 91600 -409.58324 -409.58324 0.011199301 0.01834183 0.063064012 -0.047807939 -409.58324 0 91700 -409.58324 -409.58324 -0.00020872808 0.0010039594 0.00025394175 -0.0018840854 -409.58324 0 91703 -409.58324 -409.58324 -0.0010636297 -0.0022499776 0.0042528731 -0.0051937845 -409.58324 0 Loop time of 0.624088 on 1 procs for 602 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.582006061 -409.583242236 -409.583242236 Force two-norm initial, final = 0.490568 6.22867e-06 Force max component initial, final = 0.463529 4.45408e-06 Final line search alpha, max atom move = 1 4.45408e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46312 | 0.46312 | 0.46312 | 0.0 | 74.21 Neigh | 0.053921 | 0.053921 | 0.053921 | 0.0 | 8.64 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 5.04 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.10 Other | | 0.07489 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91703 -409.55364 -409.55364 103.88191 -61.568469 5.111134 368.10307 -409.55364 0 91800 -409.55422 -409.55422 -2.2207173 -5.9236672 -1.0247696 0.28628481 -409.55422 0 91900 -409.55422 -409.55422 2.3544358 1.8041882 2.132116 3.1270031 -409.55422 0 92000 -409.55422 -409.55422 -0.82341705 -0.41725463 -0.87771287 -1.1752837 -409.55422 0 92100 -409.55422 -409.55422 0.024652852 0.01551068 0.01462244 0.043825437 -409.55422 0 92200 -409.55422 -409.55422 0.026573572 0.011006163 0.043193897 0.025520655 -409.55422 0 92300 -409.55422 -409.55422 0.00032109121 0.00027848243 0.00041201495 0.00027277625 -409.55422 0 92400 -409.55422 -409.55422 2.8892922e-05 3.1276372e-05 -6.7308439e-05 0.00012271083 -409.55422 0 92500 -409.55422 -409.55422 -5.2471994e-09 -1.0889e-08 -7.6931639e-09 2.8405656e-09 -409.55422 0 92600 -409.55422 -409.55422 -4.7785137e-10 2.0361286e-09 -1.2858972e-09 -2.1837855e-09 -409.55422 0 92622 -409.55422 -409.55422 3.2504918e-09 4.3024176e-09 1.882381e-09 3.5666769e-09 -409.55422 0 Loop time of 1.03808 on 1 procs for 919 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.553641437 -409.554224305 -409.554224305 Force two-norm initial, final = 0.333562 5.34333e-12 Force max component initial, final = 0.315746 3.69105e-12 Final line search alpha, max atom move = 1 3.69105e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86514 | 0.86514 | 0.86514 | 0.0 | 83.34 Neigh | 0.017858 | 0.017858 | 0.017858 | 0.0 | 1.72 Comm | 0.043517 | 0.043517 | 0.043517 | 0.0 | 4.19 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.10 Other | | 0.1104 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92622 -409.53838 -409.53838 101.5804 73.547452 6.5030166 224.69072 -409.53838 0 92700 -409.53861 -409.53861 -0.51181003 -1.6502045 2.8009582 -2.6861838 -409.53861 0 92800 -409.53861 -409.53861 -1.0886123 -1.7143845 -0.3239504 -1.2275018 -409.53861 0 92900 -409.53861 -409.53861 -0.16777886 -0.25830622 -0.057172491 -0.18785788 -409.53861 0 93000 -409.53861 -409.53861 -0.00036661103 0.0032944267 0.0014634806 -0.0058577405 -409.53861 0 93100 -409.53861 -409.53861 -4.3519419e-07 -5.0953963e-07 -3.4820305e-07 -4.4783989e-07 -409.53861 0 93115 -409.53861 -409.53861 -2.075244e-07 -8.0982296e-08 -3.7100859e-07 -1.7058232e-07 -409.53861 0 Loop time of 0.652103 on 1 procs for 493 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.538382156 -409.53860938 -409.53860938 Force two-norm initial, final = 0.211016 7.40136e-10 Force max component initial, final = 0.192754 3.18312e-10 Final line search alpha, max atom move = 1 3.18312e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53034 | 0.53034 | 0.53034 | 0.0 | 81.33 Neigh | 0.018596 | 0.018596 | 0.018596 | 0.0 | 2.85 Comm | 0.023407 | 0.023407 | 0.023407 | 0.0 | 3.59 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.08 Other | | 0.07911 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93115 -409.53728 -409.53728 0.57916221 -3.7491019 -7.8804695 13.367058 -409.53728 0 93200 -409.53729 -409.53729 -0.51647252 -4.0894842 1.5126761 1.0273904 -409.53729 0 93300 -409.53729 -409.53729 -1.9128569 -3.0679443 -0.85039527 -1.8202311 -409.53729 0 93400 -409.53729 -409.53729 -0.44241511 -0.051358983 -1.0510376 -0.22484872 -409.53729 0 93500 -409.53729 -409.53729 0.014896334 -0.0012718026 0.026183026 0.019777779 -409.53729 0 93600 -409.53729 -409.53729 0.00013147732 0.0020271811 -0.0013614152 -0.00027133385 -409.53729 0 93645 -409.53729 -409.53729 -1.2708377e-05 -1.7077951e-05 -1.9457357e-05 -1.589824e-06 -409.53729 0 Loop time of 0.371869 on 1 procs for 530 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.537280508 -409.537290595 -409.537290595 Force two-norm initial, final = 0.0183141 1.41097e-07 Force max component initial, final = 0.0114683 3.40972e-08 Final line search alpha, max atom move = 1 3.40972e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31445 | 0.31445 | 0.31445 | 0.0 | 84.56 Neigh | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.62 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.36 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.16 Other | | 0.04194 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93645 -409.55007 -409.55007 -88.268251 -74.292407 -3.8001456 -186.7122 -409.55007 0 93700 -409.55024 -409.55024 2.2853902 3.0457349 1.2727249 2.5377109 -409.55024 0 93800 -409.55024 -409.55024 0.037611674 -0.57275155 -0.017490781 0.70307735 -409.55024 0 93900 -409.55024 -409.55024 0.052569516 0.029912488 0.025791402 0.10200466 -409.55024 0 94000 -409.55024 -409.55024 0.00031006759 0.00032812272 0.00031374448 0.00028833557 -409.55024 0 94100 -409.55024 -409.55024 5.4662404e-07 -2.370571e-07 1.0916269e-06 7.8530235e-07 -409.55024 0 94200 -409.55024 -409.55024 4.2440267e-09 3.2805188e-08 -9.42953e-09 -1.0643578e-08 -409.55024 0 94263 -409.55024 -409.55024 2.3293237e-09 6.3825951e-11 4.7204026e-09 2.2037424e-09 -409.55024 0 Loop time of 0.426817 on 1 procs for 618 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.55007466 -409.550238891 -409.550238891 Force two-norm initial, final = 0.179142 5.16394e-12 Force max component initial, final = 0.16019 4.04945e-12 Final line search alpha, max atom move = 1 4.04945e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35416 | 0.35416 | 0.35416 | 0.0 | 82.98 Neigh | 0.010629 | 0.010629 | 0.010629 | 0.0 | 2.49 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 3.47 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.14 Other | | 0.04653 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94263 -409.57639 -409.57639 -92.172113 57.939288 -9.8507716 -324.60485 -409.57639 0 94300 -409.57683 -409.57683 -28.932872 -36.23888 -20.177831 -30.381906 -409.57683 0 94400 -409.57686 -409.57686 -4.3919879 -2.0098836 -6.7260777 -4.4400023 -409.57686 0 94500 -409.57686 -409.57686 -2.097583 -2.9818106 -3.706038 0.39509966 -409.57686 0 94600 -409.57686 -409.57686 -1.3789939 -0.92308777 -3.108775 -0.10511891 -409.57686 0 94700 -409.57687 -409.57687 -0.054421329 -0.062132913 -0.03892447 -0.062206603 -409.57687 0 94800 -409.57687 -409.57687 -0.0052018628 -0.0037206112 -0.0051512155 -0.0067337616 -409.57687 0 94900 -409.57687 -409.57687 -0.00013080763 -8.5780728e-06 -0.0013545564 0.0009707116 -409.57687 0 95000 -409.57687 -409.57687 -7.7681509e-06 0.00026551847 0.00025791158 -0.0005467345 -409.57687 0 95100 -409.57687 -409.57687 5.4120813e-10 2.2133144e-10 -1.1787653e-09 2.5810582e-09 -409.57687 0 95200 -409.57687 -409.57687 1.5960061e-10 1.4148192e-10 -5.6042696e-10 8.9774688e-10 -409.57687 0 95235 -409.57687 -409.57687 1.1565547e-09 1.7198426e-09 4.565603e-10 1.2932613e-09 -409.57687 0 Loop time of 0.91154 on 1 procs for 972 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576389496 -409.576865134 -409.576865134 Force two-norm initial, final = 0.294742 2.27589e-12 Force max component initial, final = 0.278471 1.47519e-12 Final line search alpha, max atom move = 1 1.47519e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72564 | 0.72564 | 0.72564 | 0.0 | 79.61 Neigh | 0.017902 | 0.017902 | 0.017902 | 0.0 | 1.96 Comm | 0.06424 | 0.06424 | 0.06424 | 0.0 | 7.05 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.11 Other | | 0.1026 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95235 -409.61511 -409.61511 -134.76519 88.889726 -9.0769635 -484.10834 -409.61511 0 95300 -409.61615 -409.61615 -4.04368 1.9813007 34.456242 -48.568582 -409.61615 0 95400 -409.61617 -409.61617 0.36256493 0.48893587 0.56983538 0.028923534 -409.61617 0 95500 -409.61617 -409.61617 0.57777705 1.0377205 0.27609401 0.41951663 -409.61617 0 95600 -409.61617 -409.61617 -0.0065142662 -0.17997604 0.71483561 -0.55440237 -409.61617 0 95700 -409.61617 -409.61617 0.0028417246 0.0026714978 0.0011781155 0.0046755605 -409.61617 0 95767 -409.61617 -409.61617 0.00074562446 0.00047831157 0.0018565409 -9.7979142e-05 -409.61617 0 Loop time of 0.422716 on 1 procs for 532 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.615114341 -409.616173389 -409.616173389 Force two-norm initial, final = 0.439667 2.1873e-06 Force max component initial, final = 0.415262 1.5923e-06 Final line search alpha, max atom move = 1 1.5923e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33079 | 0.33079 | 0.33079 | 0.0 | 78.25 Neigh | 0.029878 | 0.029878 | 0.029878 | 0.0 | 7.07 Comm | 0.016358 | 0.016358 | 0.016358 | 0.0 | 3.87 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.14 Other | | 0.045 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95767 -409.66654 -409.66654 -219.86288 99.355323 -92.818605 -666.12537 -409.66654 0 95800 -409.6684 -409.6684 -47.414436 -33.475286 -114.35064 5.5826141 -409.6684 0 95900 -409.66858 -409.66858 -1.4493899 -0.64909865 -6.3915368 2.6924657 -409.66858 0 96000 -409.66859 -409.66859 0.088743788 -0.36951083 -0.0061089174 0.64185112 -409.66859 0 96100 -409.66859 -409.66859 0.070959152 0.15774792 0.071357932 -0.016228395 -409.66859 0 96145 -409.66859 -409.66859 -0.027848739 -0.024634053 -0.030849023 -0.028063141 -409.66859 0 Loop time of 0.428756 on 1 procs for 378 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.666544043 -409.668588465 -409.668588465 Force two-norm initial, final = 0.607122 4.19307e-05 Force max component initial, final = 0.571305 2.64536e-05 Final line search alpha, max atom move = 1 2.64536e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3395 | 0.3395 | 0.3395 | 0.0 | 79.18 Neigh | 0.049906 | 0.049906 | 0.049906 | 0.0 | 11.64 Comm | 0.010804 | 0.010804 | 0.010804 | 0.0 | 2.52 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.02807 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 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 = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96145 -409.73097 -409.73097 -213.90626 143.07602 -6.2876729 -778.50713 -409.73097 0 96200 -409.73371 -409.73371 84.930786 52.851697 137.84261 64.09805 -409.73371 0 96300 -409.73378 -409.73378 -2.0655906 -11.133587 -3.5070776 8.4438927 -409.73378 0 96400 -409.73378 -409.73378 -0.22884786 0.71712978 -0.32796718 -1.0757062 -409.73378 0 96500 -409.73378 -409.73378 0.091532607 0.1103393 0.085316602 0.078941919 -409.73378 0 96600 -409.73378 -409.73378 -0.24201248 -0.11977003 -0.36001133 -0.24625609 -409.73378 0 96700 -409.73378 -409.73378 0.00010703224 0.00013350727 6.4832011e-05 0.00012275743 -409.73378 0 96800 -409.73378 -409.73378 7.4856673e-07 1.7080566e-06 -3.2537731e-07 8.6302085e-07 -409.73378 0 96900 -409.73378 -409.73378 2.2004991e-08 1.3878199e-08 3.2152459e-08 1.9984316e-08 -409.73378 0 96928 -409.73378 -409.73378 3.3370411e-09 8.6669963e-09 -8.7728393e-10 2.2214109e-09 -409.73378 0 Loop time of 0.551888 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730973687 -409.733784896 -409.733784896 Force two-norm initial, final = 0.707298 1.04452e-11 Force max component initial, final = 0.66753 7.42872e-12 Final line search alpha, max atom move = 1 7.42872e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44452 | 0.44452 | 0.44452 | 0.0 | 80.55 Neigh | 0.028275 | 0.028275 | 0.028275 | 0.0 | 5.12 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 3.52 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.14 Other | | 0.05871 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96928 -409.80678 -409.80678 -248.15921 159.64324 -0.35406579 -903.76681 -409.80678 0 97000 -409.8106 -409.8106 -8.6046187 -30.831039 -1.1054935 6.1226764 -409.8106 0 97100 -409.81064 -409.81064 -1.2975107 -3.2164059 0.95336294 -1.6294891 -409.81064 0 97200 -409.81064 -409.81064 0.012236134 -1.1039663 0.50153167 0.63914305 -409.81064 0 97300 -409.81064 -409.81064 0.0058206733 0.041052918 0.020518606 -0.044109505 -409.81064 0 97400 -409.81064 -409.81064 0.00071756279 0.0030713131 0.0016473515 -0.0025659762 -409.81064 0 97500 -409.81064 -409.81064 1.7152713e-05 -4.1371351e-05 -4.9013217e-06 9.7730812e-05 -409.81064 0 97600 -409.81064 -409.81064 3.1623668e-06 3.2328884e-06 4.5028684e-06 1.7513438e-06 -409.81064 0 97700 -409.81064 -409.81064 4.4076357e-08 -3.1780865e-07 4.7460521e-07 -2.4567487e-08 -409.81064 0 97800 -409.81064 -409.81064 1.4449254e-09 4.380065e-09 -9.3207275e-10 8.8678401e-10 -409.81064 0 97900 -409.81064 -409.81064 9.9248445e-09 -1.073256e-08 2.332436e-08 1.7182734e-08 -409.81064 0 98000 -409.81064 -409.81064 -2.9447598e-11 4.4162491e-10 -1.4199944e-09 8.9002673e-10 -409.81064 0 98097 -409.81064 -409.81064 -1.3879721e-10 -7.0044314e-11 2.888326e-10 -6.3517991e-10 -409.81064 0 Loop time of 1.18619 on 1 procs for 1169 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806777153 -409.810637921 -409.810637921 Force two-norm initial, final = 0.820526 1.09433e-12 Force max component initial, final = 0.774746 5.4457e-13 Final line search alpha, max atom move = 1 5.4457e-13 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95716 | 0.95716 | 0.95716 | 0.0 | 80.69 Neigh | 0.034212 | 0.034212 | 0.034212 | 0.0 | 2.88 Comm | 0.043896 | 0.043896 | 0.043896 | 0.0 | 3.70 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.10 Other | | 0.1494 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98097 -409.89369 -409.89369 -322.0825 139.04701 13.048695 -1118.3432 -409.89369 0 98100 -409.89464 -409.89464 386.33952 -366.04119 157.95979 1367.1 -409.89464 0 98200 -409.8992 -409.8992 -27.56497 -10.175992 6.4129378 -78.931854 -409.8992 0 98300 -409.89921 -409.89921 0.61859616 -3.4649653 1.9128557 3.4078981 -409.89921 0 98400 -409.89921 -409.89921 0.17525708 0.42406933 0.53923568 -0.43753376 -409.89921 0 98500 -409.89921 -409.89921 -0.074462765 0.15199974 -0.074959205 -0.30042883 -409.89921 0 98600 -409.89921 -409.89921 -0.00019470344 -0.00012047744 -0.00029689188 -0.000166741 -409.89921 0 98700 -409.89921 -409.89921 -9.4976373e-08 -2.1439393e-07 -4.1251616e-07 3.4198097e-07 -409.89921 0 98800 -409.89921 -409.89921 -4.4012398e-09 -6.5708228e-09 -5.3486465e-09 -1.2842502e-09 -409.89921 0 98900 -409.89921 -409.89921 -4.2696596e-09 -7.6245315e-09 -7.3433687e-09 2.1589215e-09 -409.89921 0 98957 -409.89921 -409.89921 -5.7391851e-09 -7.9191556e-09 -2.1460596e-09 -7.1523401e-09 -409.89921 0 Loop time of 0.863049 on 1 procs for 860 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.893692812 -409.89921052 -409.89921052 Force two-norm initial, final = 1.00308 9.42544e-12 Force max component initial, final = 0.958426 6.78319e-12 Final line search alpha, max atom move = 1 6.78319e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67532 | 0.67532 | 0.67532 | 0.0 | 78.25 Neigh | 0.061935 | 0.061935 | 0.061935 | 0.0 | 7.18 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.68 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.1016 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98957 -409.99162 -409.99162 -371.85795 95.742268 15.155193 -1226.4713 -409.99162 0 99000 -409.99796 -409.99796 14.318599 46.993494 -0.64674781 -3.3909484 -409.99796 0 99100 -409.99831 -409.99831 1.8583054 0.41002881 9.7890168 -4.6241295 -409.99831 0 99200 -409.99832 -409.99832 1.1776541 -0.82079193 -0.29369732 4.6474516 -409.99832 0 99300 -409.99832 -409.99832 -0.44179237 -1.137553 0.65337141 -0.8411955 -409.99832 0 99400 -409.99832 -409.99832 -0.1186256 -0.21731331 -0.61066097 0.47209748 -409.99832 0 99500 -409.99832 -409.99832 -0.061526447 -0.051155461 -0.11338024 -0.020043643 -409.99832 0 99600 -409.99832 -409.99832 -0.079813259 -0.082394284 -0.12299765 -0.034047842 -409.99832 0 99700 -409.99832 -409.99832 -0.019180436 -0.018665197 -0.023760679 -0.015115432 -409.99832 0 99800 -409.99832 -409.99832 -1.9461017e-08 -1.3199782e-07 -7.5059552e-08 1.4867432e-07 -409.99832 0 99900 -409.99832 -409.99832 -1.5921484e-09 3.0642541e-09 -1.5000172e-09 -6.3406822e-09 -409.99832 0 100000 -409.99832 -409.99832 7.3433175e-10 -1.7803609e-09 1.4892977e-09 2.4940585e-09 -409.99832 0 100039 -409.99832 -409.99832 -9.7660355e-10 -1.1341524e-09 -7.6511149e-10 -1.0305468e-09 -409.99832 0 Loop time of 1.16685 on 1 procs for 1082 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.991615182 -409.998317909 -409.998317909 Force two-norm initial, final = 1.09589 1.89358e-12 Force max component initial, final = 1.05074 9.71092e-13 Final line search alpha, max atom move = 1 9.71092e-13 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94034 | 0.94034 | 0.94034 | 0.0 | 80.59 Neigh | 0.046149 | 0.046149 | 0.046149 | 0.0 | 3.96 Comm | 0.083057 | 0.083057 | 0.083057 | 0.0 | 7.12 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.09 Other | | 0.09599 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100039 -410.0979 -410.0979 -343.58783 103.82295 40.034499 -1174.6209 -410.0979 0 100100 -410.1045 -410.1045 12.49206 38.564562 7.4141671 -8.5025477 -410.1045 0 100200 -410.1047 -410.1047 3.7607 12.248511 6.3411455 -7.3075569 -410.1047 0 100300 -410.1047 -410.1047 -0.43844927 -1.4375057 0.49681552 -0.37465762 -410.1047 0 100400 -410.1047 -410.1047 -0.16192784 1.1743919 0.02547402 -1.6856494 -410.1047 0 100500 -410.1047 -410.1047 -0.029043656 -0.029587824 -0.051408388 -0.0061347569 -410.1047 0 100600 -410.1047 -410.1047 0.00034722115 -0.00051905677 0.0010220875 0.00053863267 -410.1047 0 100700 -410.1047 -410.1047 -0.00031143169 0.0019207019 -0.0020457055 -0.00080929142 -410.1047 0 100800 -410.1047 -410.1047 2.9776437e-07 -4.1130432e-07 -3.4465524e-07 1.6492527e-06 -410.1047 0 100900 -410.1047 -410.1047 4.0462885e-09 1.8381708e-09 7.6641731e-09 2.6365217e-09 -410.1047 0 100935 -410.1047 -410.1047 2.6708021e-08 1.8070932e-08 2.5855848e-08 3.6197283e-08 -410.1047 0 Loop time of 1.24381 on 1 procs for 896 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.097901319 -410.104701366 -410.104701366 Force two-norm initial, final = 1.05695 4.1214e-11 Force max component initial, final = 1.00594 3.10058e-11 Final line search alpha, max atom move = 1 3.10058e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 82.84 Neigh | 0.064122 | 0.064122 | 0.064122 | 0.0 | 5.16 Comm | 0.022194 | 0.022194 | 0.022194 | 0.0 | 1.78 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.07 Other | | 0.1261 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100935 -410.20714 -410.20714 -324.2048 63.681686 49.22484 -1085.5209 -410.20714 0 101000 -410.21399 -410.21399 -144.21373 -124.2907 -131.195 -177.1555 -410.21399 0 101100 -410.21409 -410.21409 -5.8670959 -8.3778588 -5.5099206 -3.7135084 -410.21409 0 101200 -410.21409 -410.21409 3.1775904 1.5311262 3.3130609 4.6885842 -410.21409 0 101300 -410.21409 -410.21409 0.064137304 0.57110112 -1.0596873 0.68099808 -410.21409 0 101400 -410.21409 -410.21409 0.0082275155 -0.011809344 0.04306588 -0.0065739895 -410.21409 0 101500 -410.21409 -410.21409 -0.00033959809 -0.00052774993 -0.0003129946 -0.00017804975 -410.21409 0 101600 -410.21409 -410.21409 -1.312075e-06 7.0981277e-06 4.5629246e-07 -1.1490645e-05 -410.21409 0 101700 -410.21409 -410.21409 2.033822e-08 -6.1496267e-07 4.7881644e-07 1.9716089e-07 -410.21409 0 101767 -410.21409 -410.21409 3.331649e-09 7.3189827e-09 -1.917498e-09 4.5934624e-09 -410.21409 0 Loop time of 1.08075 on 1 procs for 832 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207143624 -410.21408933 -410.21408933 Force two-norm initial, final = 0.982329 9.66918e-12 Force max component initial, final = 0.929323 6.26245e-12 Final line search alpha, max atom move = 1 6.26245e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91124 | 0.91124 | 0.91124 | 0.0 | 84.32 Neigh | 0.057619 | 0.057619 | 0.057619 | 0.0 | 5.33 Comm | 0.043661 | 0.043661 | 0.043661 | 0.0 | 4.04 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.07 Other | | 0.0673 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101767 -410.31445 -410.31445 -269.56105 71.528266 128.242 -1008.4534 -410.31445 0 101800 -410.31985 -410.31985 -52.723628 62.192779 -18.868485 -201.49518 -410.31985 0 101900 -410.32017 -410.32017 -4.1627866 -31.058476 11.110363 7.4597527 -410.32017 0 102000 -410.32019 -410.32019 -0.73354572 -3.3014781 2.0698278 -0.96898675 -410.32019 0 102100 -410.32019 -410.32019 0.2593907 0.86454767 0.11383575 -0.20021131 -410.32019 0 102200 -410.32019 -410.32019 -0.021854477 -0.023850611 -0.02220986 -0.01950296 -410.32019 0 102213 -410.32019 -410.32019 0.013172068 0.0096468961 0.014801584 0.015067725 -410.32019 0 Loop time of 0.640142 on 1 procs for 446 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31444649 -410.320192965 -410.320192965 Force two-norm initial, final = 0.92005 1.99056e-05 Force max component initial, final = 0.863048 1.28985e-05 Final line search alpha, max atom move = 1 1.28985e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48853 | 0.48853 | 0.48853 | 0.0 | 76.32 Neigh | 0.051105 | 0.051105 | 0.051105 | 0.0 | 7.98 Comm | 0.012123 | 0.012123 | 0.012123 | 0.0 | 1.89 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.06 Other | | 0.08787 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102213 -410.41121 -410.41121 -234.97431 -2.0491996 178.37193 -881.24566 -410.41121 0 102300 -410.41599 -410.41599 0.91633453 25.547721 -29.896576 7.0978584 -410.41599 0 102400 -410.41602 -410.41602 -1.7383754 -1.9114349 -3.4911133 0.18742198 -410.41602 0 102500 -410.41602 -410.41602 1.672558 1.4535725 1.8453662 1.7187352 -410.41602 0 102600 -410.41602 -410.41602 0.53004879 0.5535949 0.9205475 0.11600397 -410.41602 0 102700 -410.41602 -410.41602 -0.3607296 -0.38714438 -0.26710513 -0.42793929 -410.41602 0 102800 -410.41602 -410.41602 0.095279621 0.11470415 0.18814413 -0.01700941 -410.41602 0 102900 -410.41602 -410.41602 -0.33589965 -0.43298382 -0.23702523 -0.33768991 -410.41602 0 103000 -410.41602 -410.41602 0.0034190323 0.0025748351 0.0036113965 0.0040708654 -410.41602 0 103061 -410.41602 -410.41602 -0.0019736832 -0.0016534058 -0.0024473212 -0.0018203226 -410.41602 0 Loop time of 1.15468 on 1 procs for 848 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411214889 -410.416018169 -410.416018169 Force two-norm initial, final = 0.812451 2.98366e-06 Force max component initial, final = 0.753995 2.09314e-06 Final line search alpha, max atom move = 1 2.09314e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90325 | 0.90325 | 0.90325 | 0.0 | 78.22 Neigh | 0.086079 | 0.086079 | 0.086079 | 0.0 | 7.45 Comm | 0.049193 | 0.049193 | 0.049193 | 0.0 | 4.26 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.08 Other | | 0.1151 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103061 -410.49171 -410.49171 -185.12561 -88.981294 234.16366 -700.55921 -410.49171 0 103100 -410.49454 -410.49454 -32.449207 -1.0243914 -38.17543 -58.1478 -410.49454 0 103200 -410.49468 -410.49468 -0.91254385 -1.2430595 -1.7414759 0.24690392 -410.49468 0 103300 -410.49468 -410.49468 0.63617499 1.1669717 0.036623014 0.70493023 -410.49468 0 103400 -410.49468 -410.49468 0.10267424 0.13822227 0.080194694 0.089605771 -410.49468 0 103500 -410.49468 -410.49468 9.8890625e-05 -0.0014583692 0.001102216 0.00065282509 -410.49468 0 103512 -410.49468 -410.49468 0.0011426799 -0.0056893782 0.0072557479 0.0018616699 -410.49468 0 Loop time of 0.619534 on 1 procs for 451 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491705665 -410.494680181 -410.494680181 Force two-norm initial, final = 0.671296 8.06399e-06 Force max component initial, final = 0.599256 6.20442e-06 Final line search alpha, max atom move = 1 6.20442e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42494 | 0.42494 | 0.42494 | 0.0 | 68.59 Neigh | 0.070991 | 0.070991 | 0.070991 | 0.0 | 11.46 Comm | 0.039224 | 0.039224 | 0.039224 | 0.0 | 6.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.06 Other | | 0.08388 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103512 -410.54903 -410.54903 -163.09082 -215.14862 287.67997 -561.8038 -410.54903 0 103600 -410.55075 -410.55075 8.0994239 3.6247084 -29.584502 50.258066 -410.55075 0 103700 -410.55076 -410.55076 -4.8265324 -7.534196 -4.7992857 -2.1461154 -410.55076 0 103800 -410.55076 -410.55076 -0.0057584397 -0.08992876 0.022906931 0.049746509 -410.55076 0 103900 -410.55076 -410.55076 -4.2739792e-05 -7.3549265e-06 -2.6305985e-06 -0.00011823385 -410.55076 0 104000 -410.55076 -410.55076 -1.10655e-08 -5.7417408e-09 -7.5136889e-09 -1.9941072e-08 -410.55076 0 104065 -410.55076 -410.55076 3.8711799e-09 5.9981161e-09 3.7031936e-09 1.9122299e-09 -410.55076 0 Loop time of 0.794617 on 1 procs for 553 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.549026971 -410.550762914 -410.550762914 Force two-norm initial, final = 0.591649 6.96941e-12 Force max component initial, final = 0.480492 5.12983e-12 Final line search alpha, max atom move = 1 5.12983e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6373 | 0.6373 | 0.6373 | 0.0 | 80.20 Neigh | 0.035595 | 0.035595 | 0.035595 | 0.0 | 4.48 Comm | 0.046039 | 0.046039 | 0.046039 | 0.0 | 5.79 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.09 Other | | 0.07491 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104065 -410.58083 -410.58083 -89.806035 -297.37146 334.05926 -306.1059 -410.58083 0 104100 -410.58138 -410.58138 -16.480943 -31.979445 -2.3610447 -15.102339 -410.58138 0 104200 -410.58142 -410.58142 15.629746 17.986177 15.477636 13.425426 -410.58142 0 104300 -410.58142 -410.58142 -0.28531741 -0.257524 0.094147838 -0.69257607 -410.58142 0 104400 -410.58142 -410.58142 -0.11474754 0.0020228414 -0.12181128 -0.22445417 -410.58142 0 104500 -410.58142 -410.58142 -0.0012072803 0.0054706134 -0.010292405 0.0011999505 -410.58142 0 104600 -410.58142 -410.58142 -1.4697395e-05 -2.6850517e-05 -1.799691e-05 7.5524335e-07 -410.58142 0 104700 -410.58142 -410.58142 -5.4719696e-07 -7.8625149e-07 -5.1975994e-07 -3.3557944e-07 -410.58142 0 104800 -410.58142 -410.58142 -9.1384001e-09 -1.026394e-08 -9.8439381e-09 -7.3073224e-09 -410.58142 0 104900 -410.58142 -410.58142 8.1002168e-09 8.5425405e-09 7.9476831e-09 7.8104267e-09 -410.58142 0 104965 -410.58142 -410.58142 3.7163778e-10 7.2340262e-10 6.094152e-12 3.8541657e-10 -410.58142 0 Loop time of 1.20474 on 1 procs for 900 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.580830269 -410.581423412 -410.581423412 Force two-norm initial, final = 0.471756 1.08391e-12 Force max component initial, final = 0.285673 6.18713e-13 Final line search alpha, max atom move = 1 6.18713e-13 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95639 | 0.95639 | 0.95639 | 0.0 | 79.39 Neigh | 0.067504 | 0.067504 | 0.067504 | 0.0 | 5.60 Comm | 0.052501 | 0.052501 | 0.052501 | 0.0 | 4.36 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.07 Other | | 0.1273 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104965 -410.58751 -410.58751 -18.333827 -359.20718 364.86243 -60.65673 -410.58751 0 105000 -410.58765 -410.58765 -28.248415 -38.26042 -23.568876 -22.91595 -410.58765 0 105100 -410.58765 -410.58765 -1.3213237 -1.1495647 -2.3592391 -0.45516726 -410.58765 0 105200 -410.58765 -410.58765 0.20333739 -2.4408118 1.624543 1.426281 -410.58765 0 105300 -410.58765 -410.58765 0.98671864 0.85068731 0.96478378 1.1446848 -410.58765 0 105400 -410.58765 -410.58765 0.017371834 0.067978643 -0.020471156 0.0046080149 -410.58765 0 105500 -410.58765 -410.58765 7.3527042e-06 0.00011387346 -4.0578421e-05 -5.1236922e-05 -410.58765 0 105600 -410.58765 -410.58765 3.5273531e-07 5.1198248e-07 2.9702892e-07 2.4919453e-07 -410.58765 0 105700 -410.58765 -410.58765 -1.0573743e-08 -4.145492e-09 -1.2263866e-08 -1.5311872e-08 -410.58765 0 105763 -410.58765 -410.58765 3.0335619e-09 -5.6136753e-09 5.9854155e-10 1.4115819e-08 -410.58765 0 Loop time of 0.607562 on 1 procs for 798 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.587509887 -410.587647827 -410.587647827 Force two-norm initial, final = 0.441596 1.3166e-11 Force max component initial, final = 0.311994 1.20707e-11 Final line search alpha, max atom move = 1 1.20707e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51224 | 0.51224 | 0.51224 | 0.0 | 84.31 Neigh | 0.0050194 | 0.0050194 | 0.0050194 | 0.0 | 0.83 Comm | 0.017429 | 0.017429 | 0.017429 | 0.0 | 2.87 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.13 Other | | 0.07197 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105763 -410.56979 -410.56979 53.234619 7.3880075 -27.867362 180.18321 -410.56979 0 105800 -410.56995 -410.56995 -0.7562677 -22.113019 7.8643688 11.979847 -410.56995 0 105900 -410.56996 -410.56996 -0.036517814 0.46775529 0.54210779 -1.1194165 -410.56996 0 106000 -410.56996 -410.56996 0.039540297 0.03214715 0.040881483 0.045592257 -410.56996 0 106100 -410.56996 -410.56996 0.0060493751 0.011312206 0.014338802 -0.0075028833 -410.56996 0 106200 -410.56996 -410.56996 -0.00047911717 -0.00055238813 0.00032640889 -0.0012113723 -410.56996 0 106252 -410.56996 -410.56996 -1.8032121e-06 -4.997405e-06 -1.9630999e-06 1.5508686e-06 -410.56996 0 Loop time of 0.3069 on 1 procs for 489 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569790019 -410.569959273 -410.569959273 Force two-norm initial, final = 0.164086 1.68351e-08 Force max component initial, final = 0.154073 4.27344e-09 Final line search alpha, max atom move = 1 4.27344e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25491 | 0.25491 | 0.25491 | 0.0 | 83.06 Neigh | 0.0068986 | 0.0068986 | 0.0068986 | 0.0 | 2.25 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 3.46 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.15 Other | | 0.03393 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106252 -410.55198 -410.55198 53.063004 -384.95266 360.19137 183.95031 -410.55198 0 106300 -410.55226 -410.55226 -11.170987 -37.638469 3.9698268 0.15568074 -410.55226 0 106400 -410.55227 -410.55227 0.91048014 0.21507529 1.2292725 1.2870926 -410.55227 0 106500 -410.55227 -410.55227 0.038615854 -0.011208552 -0.022812604 0.14986872 -410.55227 0 106543 -410.55227 -410.55227 -0.0045343218 0.010400194 -0.0033489281 -0.020654231 -410.55227 0 Loop time of 0.198804 on 1 procs for 291 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.551984218 -410.552269411 -410.552269411 Force two-norm initial, final = 0.48046 2.09713e-05 Force max component initial, final = 0.329181 1.76609e-05 Final line search alpha, max atom move = 1 1.76609e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16003 | 0.16003 | 0.16003 | 0.0 | 80.50 Neigh | 0.010011 | 0.010011 | 0.010011 | 0.0 | 5.04 Comm | 0.0071206 | 0.0071206 | 0.0071206 | 0.0 | 3.58 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.15 Other | | 0.02128 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106543 -410.52042 -410.52042 95.223607 -387.13174 348.76682 324.03574 -410.52042 0 106600 -410.52103 -410.52103 3.3989537 3.1385283 3.1608069 3.8975258 -410.52103 0 106700 -410.52104 -410.52104 0.57601921 0.10636119 0.82830686 0.79338956 -410.52104 0 106800 -410.52104 -410.52104 0.075402416 -0.092762762 0.0066431056 0.3123269 -410.52104 0 106900 -410.52104 -410.52104 -3.7622447e-05 0.0022722693 0.0030629111 -0.0054480478 -410.52104 0 107000 -410.52104 -410.52104 4.0546686e-07 -4.0752134e-07 -1.191537e-08 1.6358373e-06 -410.52104 0 107100 -410.52104 -410.52104 -3.7450085e-10 -3.2956432e-09 -2.7450035e-08 2.9622176e-08 -410.52104 0 107200 -410.52104 -410.52104 2.5569363e-09 5.071076e-09 1.1451497e-09 1.4545833e-09 -410.52104 0 107231 -410.52104 -410.52104 -4.2743026e-09 -3.8497636e-09 -5.4436133e-09 -3.5295308e-09 -410.52104 0 Loop time of 0.603237 on 1 procs for 688 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.520420305 -410.521044237 -410.521044237 Force two-norm initial, final = 0.53257 6.85346e-12 Force max component initial, final = 0.331057 4.6543e-12 Final line search alpha, max atom move = 1 4.6543e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52483 | 0.52483 | 0.52483 | 0.0 | 87.00 Neigh | 0.010925 | 0.010925 | 0.010925 | 0.0 | 1.81 Comm | 0.01473 | 0.01473 | 0.01473 | 0.0 | 2.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.10 Other | | 0.05201 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107231 -410.48189 -410.48189 118.43688 -362.23031 319.26894 398.27202 -410.48189 0 107300 -410.48273 -410.48273 8.9811685 19.269317 6.3419486 1.3322397 -410.48273 0 107400 -410.48274 -410.48274 0.23127138 0.8155919 -0.74208285 0.62030508 -410.48274 0 107500 -410.48274 -410.48274 0.13114767 0.08463722 0.23681525 0.071990553 -410.48274 0 107600 -410.48274 -410.48274 0.0036891006 -0.027089198 0.0096789976 0.028477502 -410.48274 0 107700 -410.48274 -410.48274 7.1887191e-05 0.00020642385 0.00012296321 -0.00011372549 -410.48274 0 107800 -410.48274 -410.48274 -6.2361124e-05 -0.00013581173 6.0867166e-05 -0.00011213881 -410.48274 0 107892 -410.48274 -410.48274 -4.852738e-07 -3.4321079e-07 -6.3575644e-07 -4.7685418e-07 -410.48274 0 Loop time of 0.470736 on 1 procs for 661 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48188729 -410.482743551 -410.482743551 Force two-norm initial, final = 0.546623 7.69163e-10 Force max component initial, final = 0.340608 5.43646e-10 Final line search alpha, max atom move = 1 5.43646e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35184 | 0.35184 | 0.35184 | 0.0 | 74.74 Neigh | 0.016311 | 0.016311 | 0.016311 | 0.0 | 3.47 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 3.16 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.08704 | | | 18.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107892 -410.44227 -410.44227 123.97944 -315.7524 275.91528 411.77544 -410.44227 0 107900 -410.44291 -410.44291 77.302663 123.07791 29.834314 78.99576 -410.44291 0 108000 -410.44314 -410.44314 -7.0371053 -6.4423067 -8.1687802 -6.5002289 -410.44314 0 108100 -410.44314 -410.44314 -0.05256105 0.23768619 0.47119179 -0.86656112 -410.44314 0 108200 -410.44314 -410.44314 0.018359059 0.10350767 0.0212958 -0.069726288 -410.44314 0 108300 -410.44314 -410.44314 -9.7385023e-05 -0.0032048236 -0.001935539 0.0048482076 -410.44314 0 108389 -410.44314 -410.44314 9.3225175e-07 -5.4051334e-06 1.3569605e-06 6.8449282e-06 -410.44314 0 Loop time of 0.47037 on 1 procs for 497 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442268146 -410.443141764 -410.443141764 Force two-norm initial, final = 0.515303 6.64722e-08 Force max component initial, final = 0.352187 1.64576e-08 Final line search alpha, max atom move = 1 1.64576e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36207 | 0.36207 | 0.36207 | 0.0 | 76.98 Neigh | 0.01363 | 0.01363 | 0.01363 | 0.0 | 2.90 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 2.41 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.09 Other | | 0.08281 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108389 -410.40616 -410.40616 86.344343 -257.06552 202.94603 313.15252 -410.40616 0 108400 -410.40673 -410.40673 -56.444544 -97.975225 -25.304568 -46.053839 -410.40673 0 108500 -410.40685 -410.40685 0.51789832 1.0134382 0.050544122 0.48971261 -410.40685 0 108600 -410.40685 -410.40685 -0.0060104465 0.11010513 -0.17040967 0.042273195 -410.40685 0 108700 -410.40685 -410.40685 0.0039728549 0.0073253821 0.0018963502 0.0026968322 -410.40685 0 108703 -410.40685 -410.40685 0.012282275 0.0087814207 0.01423734 0.013828065 -410.40685 0 Loop time of 0.218547 on 1 procs for 314 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406155826 -410.406849929 -410.406849929 Force two-norm initial, final = 0.399912 1.88449e-05 Force max component initial, final = 0.267862 1.21779e-05 Final line search alpha, max atom move = 1 1.21779e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17064 | 0.17064 | 0.17064 | 0.0 | 78.08 Neigh | 0.018525 | 0.018525 | 0.018525 | 0.0 | 8.48 Comm | 0.007756 | 0.007756 | 0.007756 | 0.0 | 3.55 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.04 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.13 Other | | 0.02127 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108703 -410.37732 -410.37732 68.221638 -139.46195 136.05107 208.07579 -410.37732 0 108800 -410.37767 -410.37767 3.6459907 5.4138188 -1.4497153 6.9738686 -410.37767 0 108900 -410.37767 -410.37767 -2.514135 -2.5874437 -2.228379 -2.7265822 -410.37767 0 109000 -410.37767 -410.37767 -0.7286265 -0.68501321 -1.1619001 -0.33896617 -410.37767 0 109100 -410.37767 -410.37767 0.87839144 1.6340634 -0.23773478 1.2388457 -410.37767 0 109200 -410.37767 -410.37767 0.54748297 0.41249053 1.0753704 0.15458794 -410.37767 0 109300 -410.37767 -410.37767 0.4175165 0.12884037 0.56741201 0.55629712 -410.37767 0 109400 -410.37767 -410.37767 0.9843902 1.0516036 0.31575466 1.5858124 -410.37767 0 109500 -410.37767 -410.37767 -0.0027663202 0.24613556 -0.25152174 -0.0029127788 -410.37767 0 109600 -410.37767 -410.37767 0.002546932 0.0028288207 0.002752432 0.0020595434 -410.37767 0 109617 -410.37767 -410.37767 -0.0019886863 -0.0030652846 -0.00055568962 -0.0023450848 -410.37767 0 Loop time of 1.25907 on 1 procs for 914 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377315431 -410.377671522 -410.377671522 Force two-norm initial, final = 0.256127 3.5787e-06 Force max component initial, final = 0.177998 2.6226e-06 Final line search alpha, max atom move = 1 2.6226e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 84.44 Neigh | 0.032693 | 0.032693 | 0.032693 | 0.0 | 2.60 Comm | 0.06043 | 0.06043 | 0.06043 | 0.0 | 4.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.07 Other | | 0.1017 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109617 -410.35882 -410.35882 62.639431 -23.279645 81.053722 130.14422 -410.35882 0 109700 -410.35898 -410.35898 -0.43106745 -0.090883873 -0.45155894 -0.75075952 -410.35898 0 109800 -410.35898 -410.35898 -0.40738369 -0.98194624 -1.5367747 1.2965699 -410.35898 0 109900 -410.35898 -410.35898 -0.0080776439 -0.0064270869 -0.0023423867 -0.015463458 -410.35898 0 110000 -410.35898 -410.35898 0.0036084079 0.0025160793 0.0048210529 0.0034880916 -410.35898 0 110001 -410.35898 -410.35898 -8.9061067e-06 2.073427e-05 -4.3724353e-06 -4.3080155e-05 -410.35898 0 Loop time of 0.275053 on 1 procs for 384 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358816932 -410.358981618 -410.358981618 Force two-norm initial, final = 0.143032 3.94182e-07 Force max component initial, final = 0.111337 8.32171e-08 Final line search alpha, max atom move = 1 8.32171e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22659 | 0.22659 | 0.22659 | 0.0 | 82.38 Neigh | 0.0075529 | 0.0075529 | 0.0075529 | 0.0 | 2.75 Comm | 0.0097013 | 0.0097013 | 0.0097013 | 0.0 | 3.53 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.14 Other | | 0.03075 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110001 -410.35166 -410.35166 41.890299 2.5959292 38.983467 84.0915 -410.35166 0 110100 -410.3517 -410.3517 3.5036738 5.9453615 -1.7359927 6.3016526 -410.3517 0 110200 -410.3517 -410.3517 0.041496489 0.0036267604 0.028188552 0.092674156 -410.3517 0 110300 -410.3517 -410.3517 0.016055743 0.04207987 0.0079203982 -0.0018330394 -410.3517 0 110321 -410.3517 -410.3517 -0.0087528118 -0.033867498 0.014802123 -0.0071930598 -410.3517 0 Loop time of 0.334582 on 1 procs for 320 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351658685 -410.351701455 -410.351701455 Force two-norm initial, final = 0.0833737 3.23415e-05 Force max component initial, final = 0.0719437 2.89761e-05 Final line search alpha, max atom move = 1 2.89761e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28297 | 0.28297 | 0.28297 | 0.0 | 84.57 Neigh | 0.0043843 | 0.0043843 | 0.0043843 | 0.0 | 1.31 Comm | 0.0073102 | 0.0073102 | 0.0073102 | 0.0 | 2.18 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.10 Other | | 0.03954 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110321 -410.35454 -410.35454 -26.572747 -5.4989414 -27.282437 -46.936864 -410.35454 0 110400 -410.35457 -410.35457 1.5408485 1.9792913 1.6678347 0.97541955 -410.35457 0 110500 -410.35457 -410.35457 -0.20761077 -0.62574872 0.94462711 -0.94171071 -410.35457 0 110600 -410.35457 -410.35457 -0.16157314 -1.0587013 0.49633507 0.077646815 -410.35457 0 110700 -410.35457 -410.35457 0.0067171115 -0.043778615 0.0039519136 0.059978036 -410.35457 0 110800 -410.35457 -410.35457 0.010858357 0.0038076728 0.014966371 0.013801028 -410.35457 0 110900 -410.35457 -410.35457 -0.003011002 -0.0045925567 -0.0032936745 -0.0011467746 -410.35457 0 111000 -410.35457 -410.35457 2.7558698e-05 3.5395372e-05 5.5686534e-05 -8.4058114e-06 -410.35457 0 111100 -410.35457 -410.35457 -1.8493339e-09 7.5974343e-09 -1.2425714e-09 -1.1902865e-08 -410.35457 0 111186 -410.35457 -410.35457 -4.3270569e-09 -5.9053325e-09 -3.8610258e-09 -3.2148126e-09 -410.35457 0 Loop time of 1.13105 on 1 procs for 865 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354544505 -410.354567648 -410.354567648 Force two-norm initial, final = 0.0505232 8.33917e-12 Force max component initial, final = 0.0401577 5.05232e-12 Final line search alpha, max atom move = 1 5.05232e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94885 | 0.94885 | 0.94885 | 0.0 | 83.89 Neigh | 0.019406 | 0.019406 | 0.019406 | 0.0 | 1.72 Comm | 0.032737 | 0.032737 | 0.032737 | 0.0 | 2.89 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.08 Other | | 0.129 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111186 -410.36832 -410.36832 -75.464685 30.289094 -91.17803 -165.50512 -410.36832 0 111200 -410.36845 -410.36845 8.7778278 22.989372 -10.811522 14.155633 -410.36845 0 111300 -410.36848 -410.36848 -0.97865553 -1.4597712 0.35697272 -1.8331681 -410.36848 0 111400 -410.36848 -410.36848 -0.76894247 -0.68904 -0.43522655 -1.1825609 -410.36848 0 111500 -410.36848 -410.36848 -0.10798997 -1.2152842 0.053948326 0.83736595 -410.36848 0 111600 -410.36848 -410.36848 -0.00041939815 -0.010484471 0.009354399 -0.00012812294 -410.36848 0 111700 -410.36848 -410.36848 -0.00098767526 -0.0010552958 -0.00099032636 -0.00091740359 -410.36848 0 111800 -410.36848 -410.36848 -1.9230709e-06 -9.2371078e-06 -3.1051843e-06 6.5730796e-06 -410.36848 0 111823 -410.36848 -410.36848 2.4790303e-06 5.9596898e-06 2.519659e-06 -1.0422578e-06 -410.36848 0 Loop time of 0.461718 on 1 procs for 637 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368315627 -410.368475772 -410.368475772 Force two-norm initial, final = 0.17114 5.71021e-09 Force max component initial, final = 0.141598 5.09835e-09 Final line search alpha, max atom move = 1 5.09835e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37999 | 0.37999 | 0.37999 | 0.0 | 82.30 Neigh | 0.012658 | 0.012658 | 0.012658 | 0.0 | 2.74 Comm | 0.016508 | 0.016508 | 0.016508 | 0.0 | 3.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.14 Other | | 0.05177 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111823 -410.39261 -410.39261 -98.24097 115.76236 -150.85756 -259.62771 -410.39261 0 111900 -410.39298 -410.39298 5.8515098 -7.7580964 11.866502 13.446124 -410.39298 0 112000 -410.39299 -410.39299 -0.99315038 0.10576862 -2.035424 -1.0497958 -410.39299 0 112100 -410.39299 -410.39299 -2.2580459 -3.1520863 -1.6770317 -1.9450196 -410.39299 0 112200 -410.39299 -410.39299 0.11042822 1.5284011 0.32276784 -1.5198843 -410.39299 0 112300 -410.39299 -410.39299 -0.023406637 0.046279024 -0.084564544 -0.031934391 -410.39299 0 112400 -410.39299 -410.39299 -0.00036100706 -0.0013679892 0.00049736126 -0.00021239323 -410.39299 0 112500 -410.39299 -410.39299 -0.00016651631 0.00080456969 -2.4339776e-05 -0.0012797788 -410.39299 0 112600 -410.39299 -410.39299 -5.4321893e-09 -8.6915154e-09 1.5012433e-08 -2.2617486e-08 -410.39299 0 112700 -410.39299 -410.39299 -3.0283124e-10 8.5283176e-10 1.4713268e-09 -3.2326523e-09 -410.39299 0 112781 -410.39299 -410.39299 -2.4855366e-11 6.2418943e-11 -9.2717479e-10 7.9018975e-10 -410.39299 0 Loop time of 0.902787 on 1 procs for 958 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392613038 -410.392990151 -410.392990151 Force two-norm initial, final = 0.285704 1.51725e-12 Force max component initial, final = 0.22211 7.93177e-13 Final line search alpha, max atom move = 1 7.93177e-13 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71879 | 0.71879 | 0.71879 | 0.0 | 79.62 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 2.87 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 4.38 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.11 Other | | 0.1173 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112781 -410.42433 -410.42433 -94.84914 235.34981 -200.69626 -319.20097 -410.42433 0 112800 -410.42487 -410.42487 -4.1740195 -8.6074674 -6.7449766 2.8303857 -410.42487 0 112900 -410.42492 -410.42492 0.0779752 -0.32017234 -0.33826358 0.89236152 -410.42492 0 113000 -410.42492 -410.42492 0.395123 0.010726036 0.96066005 0.21398292 -410.42492 0 113100 -410.42492 -410.42492 0.0044635601 0.023288322 0.006079406 -0.015977048 -410.42492 0 113200 -410.42492 -410.42492 1.7958312e-06 -8.3948953e-06 1.0271983e-05 3.5104058e-06 -410.42492 0 113300 -410.42492 -410.42492 5.0340953e-09 4.6006405e-09 7.7368261e-09 2.7648192e-09 -410.42492 0 113400 -410.42492 -410.42492 -6.3184502e-09 -1.3316963e-08 2.7207576e-09 -8.3591448e-09 -410.42492 0 113408 -410.42492 -410.42492 -3.7532651e-11 6.7264298e-10 -4.593526e-09 3.8082851e-09 -410.42492 0 Loop time of 0.492386 on 1 procs for 627 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424334628 -410.424922867 -410.424922867 Force two-norm initial, final = 0.391609 5.46086e-12 Force max component initial, final = 0.273053 3.92955e-12 Final line search alpha, max atom move = 1 3.92955e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39986 | 0.39986 | 0.39986 | 0.0 | 81.21 Neigh | 0.01058 | 0.01058 | 0.01058 | 0.0 | 2.15 Comm | 0.015294 | 0.015294 | 0.015294 | 0.0 | 3.11 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.15 Other | | 0.06581 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113408 -410.45985 -410.45985 -104.69884 294.58527 -251.21157 -357.47023 -410.45985 0 113500 -410.46061 -410.46061 3.2317536 4.063215 4.0798443 1.5522015 -410.46061 0 113600 -410.46061 -410.46061 0.21506608 0.31229718 0.12138433 0.21151673 -410.46061 0 113700 -410.46061 -410.46061 0.57209052 0.40170706 0.32309844 0.99146606 -410.46061 0 113800 -410.46061 -410.46061 0.0063031304 -0.046497137 0.02778468 0.037621849 -410.46061 0 113900 -410.46061 -410.46061 0.0052713819 0.0030488993 0.0099792782 0.0027859684 -410.46061 0 114000 -410.46061 -410.46061 7.2270443e-06 2.9044528e-06 2.1531933e-05 -2.7552527e-06 -410.46061 0 114066 -410.46061 -410.46061 1.2440081e-06 9.5850479e-07 1.2263386e-06 1.5471811e-06 -410.46061 0 Loop time of 0.599329 on 1 procs for 658 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459850575 -410.46060855 -410.46060855 Force two-norm initial, final = 0.462893 2.43929e-09 Force max component initial, final = 0.305766 1.32353e-09 Final line search alpha, max atom move = 1 1.32353e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49687 | 0.49687 | 0.49687 | 0.0 | 82.91 Neigh | 0.022914 | 0.022914 | 0.022914 | 0.0 | 3.82 Comm | 0.028847 | 0.028847 | 0.028847 | 0.0 | 4.81 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.11 Other | | 0.0499 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114066 -410.49484 -410.49484 -101.37222 340.61057 -294.13516 -350.59206 -410.49484 0 114100 -410.49569 -410.49569 53.501054 89.583459 -23.321677 94.241382 -410.49569 0 114200 -410.49578 -410.49578 -0.57754308 -8.0212492 3.4626097 2.8260102 -410.49578 0 114300 -410.49578 -410.49578 -0.28779811 0.43568617 -0.64566928 -0.65341122 -410.49578 0 114400 -410.49578 -410.49578 -0.18259881 -0.27370665 -0.15483576 -0.11925402 -410.49578 0 114500 -410.49578 -410.49578 0.030279248 0.039669189 0.016940427 0.034228129 -410.49578 0 114597 -410.49578 -410.49578 -0.039870358 -0.042484026 -0.03233812 -0.044788927 -410.49578 0 Loop time of 0.505979 on 1 procs for 531 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49484392 -410.495780389 -410.495780389 Force two-norm initial, final = 0.499041 7.03804e-05 Force max component initial, final = 0.299858 3.83118e-05 Final line search alpha, max atom move = 1 3.83118e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40385 | 0.40385 | 0.40385 | 0.0 | 79.82 Neigh | 0.020526 | 0.020526 | 0.020526 | 0.0 | 4.06 Comm | 0.013353 | 0.013353 | 0.013353 | 0.0 | 2.64 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.10 Other | | 0.06764 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114597 -410.52511 -410.52511 -80.752332 374.11356 -327.64253 -288.72803 -410.52511 0 114600 -410.52525 -410.52525 9.0209324 -69.590452 155.25972 -58.606474 -410.52525 0 114700 -410.52579 -410.52579 -0.9746823 -2.0509267 0.58189319 -1.4550134 -410.52579 0 114800 -410.5258 -410.5258 -0.17330321 -0.22867451 -0.12201835 -0.16921677 -410.5258 0 114900 -410.5258 -410.5258 -0.05185268 -0.033973597 0.1675549 -0.28913934 -410.5258 0 115000 -410.5258 -410.5258 -0.0017175311 -0.00022284571 -0.001444451 -0.0034852967 -410.5258 0 115044 -410.5258 -410.5258 -3.0716998e-06 -1.0140221e-05 1.4921183e-05 -1.3996061e-05 -410.5258 0 Loop time of 0.667269 on 1 procs for 447 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.525112347 -410.525797192 -410.525797192 Force two-norm initial, final = 0.49978 2.40306e-07 Force max component initial, final = 0.319938 6.61324e-08 Final line search alpha, max atom move = 1 6.61324e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55342 | 0.55342 | 0.55342 | 0.0 | 82.94 Neigh | 0.036002 | 0.036002 | 0.036002 | 0.0 | 5.40 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 1.87 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.07 Other | | 0.06479 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 56 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115044 -410.54462 -410.54462 -46.113643 383.69139 -347.66076 -174.37156 -410.54462 0 115100 -410.54491 -410.54491 -0.2712007 -2.4913273 -1.6701815 3.3479067 -410.54491 0 115200 -410.54492 -410.54492 -0.04603563 -0.092359052 -0.048299447 0.0025516076 -410.54492 0 115300 -410.54492 -410.54492 0.094270893 0.11705931 0.095597063 0.070156302 -410.54492 0 115379 -410.54492 -410.54492 -0.00025679873 0.0058348784 -3.2742154e-05 -0.0065725324 -410.54492 0 Loop time of 0.229593 on 1 procs for 335 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54462 -410.544915843 -410.544915843 Force two-norm initial, final = 0.470612 7.54241e-06 Force max component initial, final = 0.328097 5.62054e-06 Final line search alpha, max atom move = 1 5.62054e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18583 | 0.18583 | 0.18583 | 0.0 | 80.94 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 5.00 Comm | 0.0080245 | 0.0080245 | 0.0080245 | 0.0 | 3.50 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.17 Other | | 0.02379 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115379 -410.54674 -410.54674 -4.6541668 356.94133 -351.0754 -19.828431 -410.54674 0 115400 -410.54685 -410.54685 -1.1738313 -1.1875417 -1.4401894 -0.89376269 -410.54685 0 115500 -410.54685 -410.54685 1.9295891 1.7733805 3.385534 0.62985266 -410.54685 0 115600 -410.54685 -410.54685 0.21626495 0.83934887 0.2539823 -0.4445363 -410.54685 0 115700 -410.54685 -410.54685 -0.63805234 -0.80859974 -0.45488639 -0.65067088 -410.54685 0 115800 -410.54685 -410.54685 0.88451886 0.96319856 0.56345023 1.1269078 -410.54685 0 115900 -410.54685 -410.54685 -0.0035550728 -0.0034885184 -0.0073258741 0.00014917427 -410.54685 0 116000 -410.54685 -410.54685 0.00029080207 0.00034446876 0.0004846434 4.3294062e-05 -410.54685 0 116100 -410.54685 -410.54685 -6.9120057e-06 -4.74115e-06 -5.8538526e-06 -1.0141015e-05 -410.54685 0 116200 -410.54685 -410.54685 3.3233708e-09 1.8519957e-08 -9.4456207e-09 8.9577642e-10 -410.54685 0 116221 -410.54685 -410.54685 -2.8711214e-10 -3.2958677e-09 4.9730237e-10 1.9372289e-09 -410.54685 0 Loop time of 0.741132 on 1 procs for 842 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546741255 -410.546850469 -410.546850469 Force two-norm initial, final = 0.428783 4.09578e-12 Force max component initial, final = 0.305212 2.81734e-12 Final line search alpha, max atom move = 1 2.81734e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62781 | 0.62781 | 0.62781 | 0.0 | 84.71 Neigh | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 0.33 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 2.74 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.12 Other | | 0.08952 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116221 -410.52657 -410.52657 101.76452 337.81784 -328.33828 295.814 -410.52657 0 116300 -410.52707 -410.52707 -2.2112377 -4.2307891 3.7924282 -6.1953521 -410.52707 0 116400 -410.52707 -410.52707 0.26571964 1.6530365 -0.77498198 -0.080895632 -410.52707 0 116500 -410.52707 -410.52707 0.16344563 -0.54199712 0.1381809 0.8941531 -410.52707 0 116600 -410.52707 -410.52707 -0.074791038 -0.13798455 -0.62009787 0.53370931 -410.52707 0 116700 -410.52707 -410.52707 -0.004860586 -0.047624377 0.014968723 0.018073897 -410.52707 0 116800 -410.52707 -410.52707 -0.011985635 -0.0016788858 -0.0075183052 -0.026759713 -410.52707 0 116900 -410.52707 -410.52707 0.0006171696 0.00017968143 -0.00010089441 0.0017727218 -410.52707 0 117000 -410.52707 -410.52707 -9.8816615e-07 -8.0325884e-07 -4.4944933e-07 -1.7117903e-06 -410.52707 0 117100 -410.52707 -410.52707 6.9800748e-10 -2.0835387e-09 -1.192197e-08 1.6099532e-08 -410.52707 0 117184 -410.52707 -410.52707 2.8881137e-09 3.8168848e-09 2.3166649e-09 2.5307914e-09 -410.52707 0 Loop time of 0.815013 on 1 procs for 963 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526568421 -410.527073368 -410.527073368 Force two-norm initial, final = 0.481458 4.69027e-12 Force max component initial, final = 0.288859 3.26318e-12 Final line search alpha, max atom move = 1 3.26318e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66513 | 0.66513 | 0.66513 | 0.0 | 81.61 Neigh | 0.01246 | 0.01246 | 0.01246 | 0.0 | 1.53 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 5.29 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.12 Other | | 0.09314 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117184 -410.48134 -410.48134 177.22946 262.85016 -292.27141 561.10964 -410.48134 0 117200 -410.4826 -410.4826 -7.7387153 -8.3304292 1.6274161 -16.513133 -410.4826 0 117300 -410.48279 -410.48279 -16.94225 -21.292792 -15.050016 -14.483942 -410.48279 0 117400 -410.4828 -410.4828 -0.71470959 0.24888578 -0.83868431 -1.5543302 -410.4828 0 117500 -410.4828 -410.4828 -0.20888502 0.025405454 -0.24013536 -0.41192517 -410.4828 0 117600 -410.4828 -410.4828 0.072540718 0.10672629 0.020781543 0.090114321 -410.4828 0 117679 -410.4828 -410.4828 6.3739186e-05 -0.0027552936 0.0001897696 0.0027567415 -410.4828 0 Loop time of 0.389061 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.481340089 -410.482797698 -410.482797698 Force two-norm initial, final = 0.603599 8.46735e-06 Force max component initial, final = 0.479824 2.35704e-06 Final line search alpha, max atom move = 1 2.35704e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30898 | 0.30898 | 0.30898 | 0.0 | 79.42 Neigh | 0.022913 | 0.022913 | 0.022913 | 0.0 | 5.89 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 3.58 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.14 Other | | 0.04262 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117679 -410.41246 -410.41246 206.54126 140.87214 -250.67649 729.42813 -410.41246 0 117700 -410.41494 -410.41494 -5.1220322 -1.0332468 4.8491852 -19.182035 -410.41494 0 117800 -410.41522 -410.41522 2.5277576 -1.7248031 -1.1551345 10.46321 -410.41522 0 117900 -410.41522 -410.41522 0.40714059 0.14931067 0.51883617 0.55327493 -410.41522 0 118000 -410.41522 -410.41522 0.35071397 0.85700226 -0.0063488866 0.20148854 -410.41522 0 118100 -410.41522 -410.41522 -0.035049234 -0.049209512 -0.015130345 -0.040807843 -410.41522 0 118200 -410.41522 -410.41522 -0.00017732268 -0.00021670201 -0.00017068559 -0.00014458044 -410.41522 0 118300 -410.41522 -410.41522 -1.4229226e-06 -3.6639535e-07 -2.1931538e-06 -1.7092187e-06 -410.41522 0 118310 -410.41522 -410.41522 -8.6322773e-08 -1.3548201e-07 -1.1162061e-07 -1.1865706e-08 -410.41522 0 Loop time of 0.483272 on 1 procs for 631 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41246284 -410.415219749 -410.415219749 Force two-norm initial, final = 0.703354 3.46082e-10 Force max component initial, final = 0.623841 1.15888e-10 Final line search alpha, max atom move = 1 1.15888e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39078 | 0.39078 | 0.39078 | 0.0 | 80.86 Neigh | 0.0243 | 0.0243 | 0.0243 | 0.0 | 5.03 Comm | 0.016525 | 0.016525 | 0.016525 | 0.0 | 3.42 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.15 Other | | 0.0508 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118310 -410.32366 -410.32366 271.87168 47.455846 -197.84042 965.99962 -410.32366 0 118400 -410.3282 -410.3282 7.3752767 -8.7081691 16.435834 14.398165 -410.3282 0 118500 -410.32822 -410.32822 -3.0518872 -2.5924324 -2.9359943 -3.627235 -410.32822 0 118600 -410.32822 -410.32822 -0.18525756 -0.33497856 0.66715437 -0.8879485 -410.32822 0 118700 -410.32822 -410.32822 -0.29826957 -0.66910017 0.22181158 -0.44752014 -410.32822 0 118800 -410.32822 -410.32822 0.0029170376 -0.013923637 0.0079753259 0.014699424 -410.32822 0 118847 -410.32822 -410.32822 1.4650279e-06 -0.00090762004 0.001148682 -0.00023666687 -410.32822 0 Loop time of 0.576597 on 1 procs for 537 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32366078 -410.328216056 -410.328216056 Force two-norm initial, final = 0.888078 2.34001e-06 Force max component initial, final = 0.826297 9.82905e-07 Final line search alpha, max atom move = 1 9.82905e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4385 | 0.4385 | 0.4385 | 0.0 | 76.05 Neigh | 0.069461 | 0.069461 | 0.069461 | 0.0 | 12.05 Comm | 0.014561 | 0.014561 | 0.014561 | 0.0 | 2.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.10 Other | | 0.05338 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118847 -410.22224 -410.22224 319.12092 -37.665297 -145.7243 1140.7524 -410.22224 0 118900 -410.22816 -410.22816 -3.9175051 1.031111 -9.8141625 -2.9694638 -410.22816 0 119000 -410.22832 -410.22832 1.0307963 1.8391628 -0.20848664 1.4617126 -410.22832 0 119100 -410.22832 -410.22832 2.7298612 1.4419072 3.3167818 3.4308948 -410.22832 0 119200 -410.22832 -410.22832 1.0689561 2.2391354 1.4816876 -0.51395481 -410.22832 0 119300 -410.22832 -410.22832 -0.012947292 0.012503823 0.055051044 -0.10639674 -410.22832 0 119387 -410.22832 -410.22832 0.0053828523 0.004754397 0.0068063034 0.0045878564 -410.22832 0 Loop time of 0.523822 on 1 procs for 540 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.222243858 -410.228319362 -410.228319362 Force two-norm initial, final = 1.03485 8.14445e-06 Force max component initial, final = 0.975985 5.82519e-06 Final line search alpha, max atom move = 1 5.82519e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4174 | 0.4174 | 0.4174 | 0.0 | 79.68 Neigh | 0.031791 | 0.031791 | 0.031791 | 0.0 | 6.07 Comm | 0.031197 | 0.031197 | 0.031197 | 0.0 | 5.96 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.10 Other | | 0.0428 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119387 -410.11611 -410.11611 391.38743 -40.764071 -59.305935 1274.2323 -410.11611 0 119400 -410.12269 -410.12269 -147.49214 -393.21631 99.510495 -148.7706 -410.12269 0 119500 -410.12382 -410.12382 9.689777 4.3558059 16.621686 8.0918389 -410.12382 0 119600 -410.12384 -410.12384 -0.46825124 -0.12053697 -0.7268129 -0.55740384 -410.12384 0 119700 -410.12384 -410.12384 -0.25861194 0.060916409 -0.43451089 -0.40224134 -410.12384 0 119800 -410.12384 -410.12384 0.090009304 -0.091258442 -0.019462965 0.38074932 -410.12384 0 119900 -410.12384 -410.12384 -0.00021227567 -0.014599555 0.017631129 -0.0036684014 -410.12384 0 120000 -410.12384 -410.12384 -0.0063323228 -0.022450612 0.020463777 -0.017010133 -410.12384 0 120100 -410.12384 -410.12384 -0.0009378054 -0.0020363334 -0.0023302025 0.0015531197 -410.12384 0 120200 -410.12384 -410.12384 -5.204209e-08 -1.5866451e-06 -1.4563252e-07 1.5761513e-06 -410.12384 0 120300 -410.12384 -410.12384 8.764345e-09 2.9851181e-09 1.0180594e-08 1.3127323e-08 -410.12384 0 120333 -410.12384 -410.12384 -2.1489122e-08 -3.2604664e-08 -1.5303891e-09 -3.0332314e-08 -410.12384 0 Loop time of 0.798716 on 1 procs for 946 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116110768 -410.123840892 -410.123840892 Force two-norm initial, final = 1.14656 3.99737e-11 Force max component initial, final = 1.09047 2.79185e-11 Final line search alpha, max atom move = 1 2.79185e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66924 | 0.66924 | 0.66924 | 0.0 | 83.79 Neigh | 0.025371 | 0.025371 | 0.025371 | 0.0 | 3.18 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 2.99 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.12 Other | | 0.07907 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120333 -410.01351 -410.01351 388.57107 -153.61028 -35.402739 1354.7262 -410.01351 0 120400 -410.02092 -410.02092 -16.592656 12.242219 -15.210924 -46.809264 -410.02092 0 120500 -410.02102 -410.02102 1.268921 -5.4727293 12.185565 -2.906073 -410.02102 0 120600 -410.02102 -410.02102 1.535778 6.2713044 -3.1757398 1.5117693 -410.02102 0 120700 -410.02102 -410.02102 -0.1583371 -0.11042169 -0.39834216 0.033752545 -410.02102 0 120800 -410.02102 -410.02102 -0.071535015 0.068117073 -0.1789132 -0.10380892 -410.02102 0 120900 -410.02102 -410.02102 0.080400034 0.40117315 -0.24887649 0.088903441 -410.02102 0 121000 -410.02102 -410.02102 0.025484872 0.029479671 0.02972157 0.017253374 -410.02102 0 121100 -410.02102 -410.02102 -2.7338792e-05 0.00031026675 3.3064155e-06 -0.00039558954 -410.02102 0 121119 -410.02102 -410.02102 0.00025235719 0.00031015507 0.00017235375 0.00027456275 -410.02102 0 Loop time of 0.677481 on 1 procs for 786 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.013511666 -410.021023509 -410.021023509 Force two-norm initial, final = 1.21821 3.84685e-07 Force max component initial, final = 1.15977 2.65678e-07 Final line search alpha, max atom move = 1 2.65678e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56842 | 0.56842 | 0.56842 | 0.0 | 83.90 Neigh | 0.026251 | 0.026251 | 0.026251 | 0.0 | 3.87 Comm | 0.020173 | 0.020173 | 0.020173 | 0.0 | 2.98 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.11 Other | | 0.0617 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121119 -409.91707 -409.91707 374.15731 -108.41171 -8.2262719 1239.1099 -409.91707 0 121200 -409.92362 -409.92362 -13.272979 -11.212636 4.1847317 -32.791035 -409.92362 0 121300 -409.92368 -409.92368 1.5784611 2.0841213 1.6592473 0.99201477 -409.92368 0 121400 -409.92369 -409.92369 -1.4391133 -2.8738946 -1.4436126 0.00016723425 -409.92369 0 121500 -409.92369 -409.92369 0.592724 0.7417542 -0.31645991 1.3528777 -409.92369 0 121600 -409.92369 -409.92369 0.02232385 -0.010055895 0.02020457 0.056822873 -409.92369 0 121700 -409.92369 -409.92369 0.015592525 0.041712137 0.04303864 -0.037973202 -409.92369 0 121800 -409.92369 -409.92369 0.035088196 -0.015653202 0.01353177 0.10738602 -409.92369 0 121899 -409.92369 -409.92369 -0.0024665825 -0.0056004287 -0.0021789948 0.00037967591 -409.92369 0 Loop time of 0.600717 on 1 procs for 780 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.917074553 -409.923686516 -409.923686516 Force two-norm initial, final = 1.11554 5.16737e-06 Force max component initial, final = 1.06115 4.79865e-06 Final line search alpha, max atom move = 1 4.79865e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47525 | 0.47525 | 0.47525 | 0.0 | 79.11 Neigh | 0.035673 | 0.035673 | 0.035673 | 0.0 | 5.94 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 3.54 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.13 Other | | 0.06759 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121899 -409.82961 -409.82961 304.79819 -191.09052 -19.604136 1125.0892 -409.82961 0 121900 -409.82992 -409.82992 -364.43824 -466.57716 -394.62115 -232.1164 -409.82992 0 122000 -409.83498 -409.83498 -32.615823 -35.460109 -31.2726 -31.114761 -409.83498 0 122100 -409.83499 -409.83499 -0.29277976 0.48960613 0.042043252 -1.4099887 -409.83499 0 122200 -409.83499 -409.83499 -0.14779195 -0.14430575 -0.1929334 -0.10613671 -409.83499 0 122300 -409.83499 -409.83499 0.0026554599 0.0095017561 0.0063882806 -0.0079236571 -409.83499 0 122400 -409.83499 -409.83499 2.0375638e-05 -2.3467443e-05 8.4758023e-05 -1.636665e-07 -409.83499 0 122500 -409.83499 -409.83499 -3.9457261e-08 1.5954594e-07 -3.6688029e-09 -2.7424892e-07 -409.83499 0 122600 -409.83499 -409.83499 7.9718883e-09 1.6909944e-09 1.5746539e-08 6.4781315e-09 -409.83499 0 122628 -409.83499 -409.83499 -1.9134849e-09 -3.1572651e-09 -3.4908475e-10 -2.234105e-09 -409.83499 0 Loop time of 0.513091 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.82960623 -409.834988983 -409.834988983 Force two-norm initial, final = 1.02177 3.89092e-12 Force max component initial, final = 0.96384 2.7061e-12 Final line search alpha, max atom move = 1 2.7061e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41269 | 0.41269 | 0.41269 | 0.0 | 80.43 Neigh | 0.026969 | 0.026969 | 0.026969 | 0.0 | 5.26 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 3.57 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.14 Other | | 0.05422 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122628 -409.75204 -409.75204 273.88455 -181.0892 -4.589394 1007.3323 -409.75204 0 122700 -409.75628 -409.75628 76.516555 18.970915 58.953034 151.62572 -409.75628 0 122800 -409.75631 -409.75631 -0.75505971 -0.7208689 -1.079156 -0.46515423 -409.75631 0 122900 -409.75631 -409.75631 -0.3215867 0.042733058 -0.38006249 -0.62743067 -409.75631 0 123000 -409.75632 -409.75632 0.24884848 0.24461048 0.28445559 0.21747938 -409.75632 0 123084 -409.75632 -409.75632 0.00067864648 0.0027141423 0.0019024706 -0.0025806735 -409.75632 0 Loop time of 0.636553 on 1 procs for 456 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752039308 -409.756315002 -409.756315002 Force two-norm initial, final = 0.915487 3.64523e-06 Force max component initial, final = 0.863217 2.32688e-06 Final line search alpha, max atom move = 1 2.32688e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51962 | 0.51962 | 0.51962 | 0.0 | 81.63 Neigh | 0.031316 | 0.031316 | 0.031316 | 0.0 | 4.92 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 5.66 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.07 Other | | 0.04909 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123084 -409.68612 -409.68612 256.45614 -151.98157 43.492014 877.85796 -409.68612 0 123100 -409.68893 -409.68893 -121.69594 -43.498354 -209.26051 -112.32895 -409.68893 0 123200 -409.68935 -409.68935 3.5101108 6.5479376 -10.347075 14.32947 -409.68935 0 123300 -409.68936 -409.68936 -1.9046226 0.15283915 -4.0085205 -1.8581865 -409.68936 0 123400 -409.68936 -409.68936 -0.43777948 -1.283615 -0.50745483 0.47773142 -409.68936 0 123500 -409.68936 -409.68936 0.30796797 0.22251209 0.3604109 0.34098092 -409.68936 0 123600 -409.68936 -409.68936 0.034891804 0.0099872145 -0.02260675 0.11729495 -409.68936 0 123700 -409.68936 -409.68936 -0.028326219 0.048146604 0.017819847 -0.15094511 -409.68936 0 123800 -409.68936 -409.68936 -0.0045519919 -0.043506064 -0.029704944 0.059555033 -409.68936 0 123900 -409.68936 -409.68936 -0.01931508 -0.005846282 -0.031356713 -0.020742245 -409.68936 0 124000 -409.68936 -409.68936 -0.00011810342 -0.00028311184 -2.294578e-05 -4.825263e-05 -409.68936 0 124100 -409.68936 -409.68936 -1.2382376e-05 7.0565286e-05 -0.0002469989 0.00013928649 -409.68936 0 124111 -409.68936 -409.68936 4.7681691e-05 5.8798383e-06 3.5603122e-06 0.00013360492 -409.68936 0 Loop time of 0.977367 on 1 procs for 1027 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.686119457 -409.6893559 -409.6893559 Force two-norm initial, final = 0.797368 1.82449e-07 Force max component initial, final = 0.752475 1.14514e-07 Final line search alpha, max atom move = 1 1.14514e-07 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78096 | 0.78096 | 0.78096 | 0.0 | 79.90 Neigh | 0.057985 | 0.057985 | 0.057985 | 0.0 | 5.93 Comm | 0.022492 | 0.022492 | 0.022492 | 0.0 | 2.30 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.09 Other | | 0.1148 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 71 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124111 -409.63316 -409.63316 204.85353 -125.73577 28.925141 711.37123 -409.63316 0 124200 -409.63528 -409.63528 -4.1061408 -7.2792478 4.7637538 -9.8029285 -409.63528 0 124300 -409.63529 -409.63529 -0.61600523 -1.6205811 -0.31872705 0.091292486 -409.63529 0 124400 -409.63529 -409.63529 0.67239058 0.84250545 0.71368798 0.46097831 -409.63529 0 124500 -409.63529 -409.63529 0.074882368 0.18798396 0.079421742 -0.0427586 -409.63529 0 124600 -409.63529 -409.63529 -0.04355498 -0.14415128 -0.10001644 0.11350278 -409.63529 0 124700 -409.63529 -409.63529 -0.0045872783 -0.0037767688 -0.00049098699 -0.0094940791 -409.63529 0 124800 -409.63529 -409.63529 0.00051260128 0.00037931189 0.00090760354 0.00025088842 -409.63529 0 124900 -409.63529 -409.63529 -3.3198119e-08 -2.6170599e-09 -1.0967207e-07 1.2694776e-08 -409.63529 0 125000 -409.63529 -409.63529 3.2234664e-09 -8.1339575e-10 4.593802e-09 5.8899929e-09 -409.63529 0 125042 -409.63529 -409.63529 2.7225079e-09 3.8502086e-09 -1.8231557e-09 6.1404708e-09 -409.63529 0 Loop time of 0.755489 on 1 procs for 931 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.63315532 -409.635289553 -409.635289553 Force two-norm initial, final = 0.6461 6.59011e-12 Force max component initial, final = 0.609933 5.26452e-12 Final line search alpha, max atom move = 1 5.26452e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63878 | 0.63878 | 0.63878 | 0.0 | 84.55 Neigh | 0.016695 | 0.016695 | 0.016695 | 0.0 | 2.21 Comm | 0.020235 | 0.020235 | 0.020235 | 0.0 | 2.68 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.11 Other | | 0.07879 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125042 -409.59257 -409.59257 147.87166 -97.551234 6.318546 534.84768 -409.59257 0 125100 -409.59375 -409.59375 -2.827345 -30.999556 7.82049 14.697031 -409.59375 0 125200 -409.59378 -409.59378 0.005080895 -0.068190212 0.51256355 -0.42913066 -409.59378 0 125300 -409.59378 -409.59378 0.26403521 0.51183856 0.27470933 0.0055577296 -409.59378 0 125400 -409.59378 -409.59378 0.41776485 0.44169859 0.67453923 0.13705674 -409.59378 0 125500 -409.59378 -409.59378 -0.037775943 -0.037690174 -0.27205682 0.19641917 -409.59378 0 125600 -409.59378 -409.59378 -0.071982085 -0.052050294 -0.10346739 -0.060428576 -409.59378 0 125700 -409.59378 -409.59378 -0.00057285602 0.0012909444 4.5869541e-05 -0.003055382 -409.59378 0 125800 -409.59378 -409.59378 3.5769546e-06 1.5495455e-05 -1.1512742e-05 6.7481502e-06 -409.59378 0 125900 -409.59378 -409.59378 -2.7683207e-09 2.2218598e-09 -2.138214e-08 1.0855318e-08 -409.59378 0 125959 -409.59378 -409.59378 -3.9528763e-09 2.7257277e-09 -1.6249603e-08 1.6652461e-09 -409.59378 0 Loop time of 0.566144 on 1 procs for 917 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592567014 -409.593780303 -409.593780303 Force two-norm initial, final = 0.485752 1.5652e-11 Force max component initial, final = 0.45868 1.39375e-11 Final line search alpha, max atom move = 1 1.39375e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47162 | 0.47162 | 0.47162 | 0.0 | 83.30 Neigh | 0.015733 | 0.015733 | 0.015733 | 0.0 | 2.78 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 3.39 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.13 Other | | 0.05866 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125959 -409.5644 -409.5644 102.82686 -61.615702 6.9116112 363.18466 -409.5644 0 126000 -409.56495 -409.56495 -15.719425 -15.173356 -11.278713 -20.706207 -409.56495 0 126100 -409.56497 -409.56497 0.093540942 -0.15132929 0.40907633 0.022875783 -409.56497 0 126200 -409.56497 -409.56497 -0.1913571 -0.10598923 -0.22484471 -0.24323734 -409.56497 0 126300 -409.56497 -409.56497 -0.0090600992 -0.026679562 -0.0088703358 0.0083696001 -409.56497 0 126400 -409.56497 -409.56497 8.535445e-05 0.00032721884 -0.00024788876 0.00017673327 -409.56497 0 126484 -409.56497 -409.56497 7.0144661e-08 2.7774328e-07 2.5381433e-07 -3.2112363e-07 -409.56497 0 Loop time of 0.67746 on 1 procs for 525 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.564400645 -409.564969529 -409.564969529 Force two-norm initial, final = 0.32929 5.13207e-10 Force max component initial, final = 0.311514 2.75428e-10 Final line search alpha, max atom move = 1 2.75428e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58427 | 0.58427 | 0.58427 | 0.0 | 86.24 Neigh | 0.028534 | 0.028534 | 0.028534 | 0.0 | 4.21 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 1.75 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.07 Other | | 0.05221 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126484 -409.5499 -409.5499 52.160895 43.220619 -73.097076 186.35914 -409.5499 0 126500 -409.55004 -409.55004 17.08536 -3.0259015 45.378691 8.903292 -409.55004 0 126600 -409.55006 -409.55006 3.0022179 3.471096 0.72786864 4.807689 -409.55006 0 126700 -409.55006 -409.55006 0.041329857 0.050276596 -0.28052013 0.3542331 -409.55006 0 126800 -409.55006 -409.55006 -0.0058733027 -0.02464527 -0.0045106103 0.011535972 -409.55006 0 126900 -409.55006 -409.55006 -7.5009418e-07 4.3051104e-06 -4.9577263e-06 -1.5976666e-06 -409.55006 0 127000 -409.55006 -409.55006 -2.7546031e-09 2.2511489e-09 -1.0540158e-08 2.5199609e-11 -409.55006 0 127055 -409.55006 -409.55006 -4.3788785e-09 -1.1912786e-08 3.6496847e-09 -4.8735339e-09 -409.55006 0 Loop time of 0.743319 on 1 procs for 571 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549900897 -409.550060746 -409.550060746 Force two-norm initial, final = 0.182272 1.16403e-11 Force max component initial, final = 0.159864 1.02193e-11 Final line search alpha, max atom move = 1 1.02193e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62394 | 0.62394 | 0.62394 | 0.0 | 83.94 Neigh | 0.025346 | 0.025346 | 0.025346 | 0.0 | 3.41 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 2.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.09 Other | | 0.07819 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127055 -409.54921 -409.54921 6.535473 1.8493066 3.6220172 14.135095 -409.54921 0 127100 -409.54922 -409.54922 -1.3437437 -3.9358919 0.92494459 -1.0202837 -409.54922 0 127200 -409.54922 -409.54922 0.34666188 -0.12382027 0.36964536 0.79416055 -409.54922 0 127300 -409.54922 -409.54922 0.01246817 0.107601 -0.23828586 0.16808936 -409.54922 0 127400 -409.54922 -409.54922 -0.016589628 -0.077615404 0.089756695 -0.061910174 -409.54922 0 127500 -409.54922 -409.54922 0.037219818 0.0518809 0.024511099 0.035267456 -409.54922 0 127600 -409.54922 -409.54922 0.00015730912 -0.00021256645 0.0019885929 -0.0013040991 -409.54922 0 127700 -409.54922 -409.54922 -2.9102695e-06 1.0959517e-05 -1.4854079e-06 -1.8204918e-05 -409.54922 0 127800 -409.54922 -409.54922 -3.8337381e-07 -7.4304917e-07 -3.2732168e-07 -7.9750568e-08 -409.54922 0 Loop time of 0.84063 on 1 procs for 745 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549206458 -409.549217878 -409.549217878 Force two-norm initial, final = 0.0180889 7.95366e-10 Force max component initial, final = 0.0121262 6.37448e-10 Final line search alpha, max atom move = 1 6.37448e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68872 | 0.68872 | 0.68872 | 0.0 | 81.93 Neigh | 0.002768 | 0.002768 | 0.002768 | 0.0 | 0.33 Comm | 0.038738 | 0.038738 | 0.038738 | 0.0 | 4.61 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.1094 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127800 -409.56188 -409.56188 -45.372806 -43.17161 67.031074 -159.97788 -409.56188 0 127900 -409.562 -409.562 2.2925209 6.7206509 -0.42830382 0.58521568 -409.562 0 128000 -409.56201 -409.56201 2.4007536 1.7256169 3.6793752 1.7972688 -409.56201 0 128100 -409.56201 -409.56201 2.3215946 1.4423461 1.4322889 4.0901489 -409.56201 0 128200 -409.56201 -409.56201 0.083739851 0.82350429 0.085085053 -0.65736979 -409.56201 0 128300 -409.56201 -409.56201 -0.010154765 -0.0098673168 -0.011498221 -0.0090987583 -409.56201 0 128341 -409.56201 -409.56201 0.0011061601 0.00091172895 0.002288153 0.00011859847 -409.56201 0 Loop time of 0.733679 on 1 procs for 541 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.561883936 -409.56200813 -409.56200813 Force two-norm initial, final = 0.158986 3.82364e-06 Force max component initial, final = 0.137242 1.96276e-06 Final line search alpha, max atom move = 1 1.96276e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63493 | 0.63493 | 0.63493 | 0.0 | 86.54 Neigh | 0.007026 | 0.007026 | 0.007026 | 0.0 | 0.96 Comm | 0.032859 | 0.032859 | 0.032859 | 0.0 | 4.48 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.08 Other | | 0.05822 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128341 -409.58856 -409.58856 -94.125601 57.644349 -11.466913 -328.55424 -409.58856 0 128400 -409.58904 -409.58904 11.610619 11.619917 11.457434 11.754506 -409.58904 0 128500 -409.58905 -409.58905 -0.68755822 -1.0407634 -1.1184533 0.096541963 -409.58905 0 128600 -409.58905 -409.58905 1.2054293 0.78519883 0.70189018 2.1291989 -409.58905 0 128700 -409.58905 -409.58905 0.0033755328 -0.042858673 0.043039197 0.0099460747 -409.58905 0 128800 -409.58905 -409.58905 0.0022376152 0.00060598623 0.0024213557 0.0036855036 -409.58905 0 128900 -409.58905 -409.58905 5.7558909e-07 1.3155352e-06 -2.2678163e-09 4.1349987e-07 -409.58905 0 129000 -409.58905 -409.58905 -4.6121101e-08 1.0761091e-07 -1.2115907e-07 -1.2481514e-07 -409.58905 0 129100 -409.58905 -409.58905 1.2312052e-08 2.5526487e-08 2.7253839e-08 -1.5844171e-08 -409.58905 0 129125 -409.58905 -409.58905 -5.7616688e-10 -2.3193962e-10 2.8949779e-10 -1.7860588e-09 -409.58905 0 Loop time of 0.523433 on 1 procs for 784 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.588558338 -409.589045832 -409.589045832 Force two-norm initial, final = 0.298237 3.1013e-12 Force max component initial, final = 0.281846 1.53219e-12 Final line search alpha, max atom move = 1 1.53219e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43685 | 0.43685 | 0.43685 | 0.0 | 83.46 Neigh | 0.017631 | 0.017631 | 0.017631 | 0.0 | 3.37 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 3.26 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.13 Other | | 0.05105 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129125 -409.62767 -409.62767 -135.64478 90.940474 -11.187499 -486.68733 -409.62767 0 129200 -409.62874 -409.62874 -2.7847196 0.022851999 2.5123794 -10.88939 -409.62874 0 129300 -409.62874 -409.62874 -0.76761154 -0.14914849 -0.75382348 -1.3998627 -409.62874 0 129400 -409.62874 -409.62874 -0.8014467 -0.58799863 -0.79793688 -1.0184046 -409.62874 0 129500 -409.62875 -409.62875 -0.91482622 -0.92378982 -2.1199038 0.29921497 -409.62875 0 129590 -409.62875 -409.62875 -0.02696271 -0.070574083 -0.058971015 0.048656969 -409.62875 0 Loop time of 0.508215 on 1 procs for 465 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.627673501 -409.628745542 -409.628745542 Force two-norm initial, final = 0.442316 0.000104509 Force max component initial, final = 0.417454 6.05208e-05 Final line search alpha, max atom move = 1 6.05208e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40615 | 0.40615 | 0.40615 | 0.0 | 79.92 Neigh | 0.030514 | 0.030514 | 0.030514 | 0.0 | 6.00 Comm | 0.022782 | 0.022782 | 0.022782 | 0.0 | 4.48 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.04822 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129590 -409.67911 -409.67911 -175.28549 119.78228 -9.1567565 -636.482 -409.67911 0 129600 -409.68057 -409.68057 -83.003748 -330.96906 156.81117 -74.853353 -409.68057 0 129700 -409.68096 -409.68096 -2.7782174 -3.906672 -1.9909316 -2.4370485 -409.68096 0 129800 -409.68096 -409.68096 -0.046675154 -0.063420604 -0.11051257 0.033907706 -409.68096 0 129900 -409.68097 -409.68097 -0.002416429 -0.00022265556 -0.0014215424 -0.0056050891 -409.68097 0 130000 -409.68097 -409.68097 1.3203657e-05 2.5575712e-05 2.7443752e-05 -1.3408493e-05 -409.68097 0 130100 -409.68097 -409.68097 2.7017165e-08 -3.1188923e-08 6.2564776e-08 4.967564e-08 -409.68097 0 130200 -409.68097 -409.68097 6.4576273e-10 1.2237389e-08 5.7934459e-09 -1.6093546e-08 -409.68097 0 130285 -409.68097 -409.68097 -3.7383218e-10 -2.1951094e-10 -2.1211433e-10 -6.8987128e-10 -409.68097 0 Loop time of 0.553048 on 1 procs for 695 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679108429 -409.680965039 -409.680965039 Force two-norm initial, final = 0.578574 1.40972e-12 Force max component initial, final = 0.545854 5.91685e-13 Final line search alpha, max atom move = 1 5.91685e-13 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46653 | 0.46653 | 0.46653 | 0.0 | 84.36 Neigh | 0.020492 | 0.020492 | 0.020492 | 0.0 | 3.71 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 2.96 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.12 Other | | 0.04887 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130285 -409.74289 -409.74289 -258.28544 126.8512 -95.678346 -806.02919 -409.74289 0 130300 -409.74548 -409.74548 64.016 21.414301 -50.189235 220.82293 -409.74548 0 130400 -409.74592 -409.74592 16.698549 28.603645 15.91667 5.5753313 -409.74592 0 130500 -409.74592 -409.74592 1.5397989 1.7190797 1.1021217 1.7981952 -409.74592 0 130600 -409.74592 -409.74592 0.007954625 0.0088430109 0.0073585475 0.0076623166 -409.74592 0 130700 -409.74592 -409.74592 0.0036584294 -0.0014685078 0.019527992 -0.0070841963 -409.74592 0 130800 -409.74592 -409.74592 0.00019109119 0.00039926124 -5.2123918e-05 0.00022613626 -409.74592 0 130900 -409.74592 -409.74592 6.7130116e-08 -1.1539278e-07 1.7953333e-07 1.3724981e-07 -409.74592 0 131000 -409.74592 -409.74592 2.8886793e-08 4.2640713e-08 1.0743399e-08 3.3276268e-08 -409.74592 0 131100 -409.74592 -409.74592 1.2532442e-09 3.7830659e-09 8.0699848e-09 -8.0933181e-09 -409.74592 0 131188 -409.74592 -409.74592 8.4137752e-09 1.1567288e-08 5.5632751e-09 8.1107624e-09 -409.74592 0 Loop time of 0.668246 on 1 procs for 903 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742888249 -409.745922845 -409.745922845 Force two-norm initial, final = 0.734013 1.3085e-11 Force max component initial, final = 0.691122 9.91408e-12 Final line search alpha, max atom move = 1 9.91408e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55482 | 0.55482 | 0.55482 | 0.0 | 83.03 Neigh | 0.029096 | 0.029096 | 0.029096 | 0.0 | 4.35 Comm | 0.021283 | 0.021283 | 0.021283 | 0.0 | 3.18 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.13 Other | | 0.06205 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131188 -409.81889 -409.81889 -247.30345 162.20487 -3.1886296 -900.92658 -409.81889 0 131200 -409.82211 -409.82211 53.115195 39.414993 65.734022 54.19657 -409.82211 0 131300 -409.82273 -409.82273 -1.0731342 -1.652538 -1.1246256 -0.442239 -409.82273 0 131400 -409.82274 -409.82274 -1.2440933 -1.3988182 -1.2643171 -1.0691445 -409.82274 0 131500 -409.82274 -409.82274 -0.21032196 -0.58819698 0.27199013 -0.31475903 -409.82274 0 131600 -409.82274 -409.82274 0.0035526994 0.0021659533 0.0026664743 0.0058256706 -409.82274 0 131700 -409.82274 -409.82274 -0.00073351403 -0.0006613255 -0.00095835624 -0.00058086036 -409.82274 0 131769 -409.82274 -409.82274 8.0356761e-06 1.4148585e-05 4.2999098e-06 5.6585337e-06 -409.82274 0 Loop time of 0.513701 on 1 procs for 581 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.818892472 -409.822737187 -409.822737187 Force two-norm initial, final = 0.818475 1.54228e-08 Force max component initial, final = 0.772277 1.21229e-08 Final line search alpha, max atom move = 1 1.21229e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38746 | 0.38746 | 0.38746 | 0.0 | 75.42 Neigh | 0.060112 | 0.060112 | 0.060112 | 0.0 | 11.70 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 2.69 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.10 Other | | 0.05166 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131769 -409.90559 -409.90559 -320.65454 141.41785 9.6207496 -1113.0022 -409.90559 0 131800 -409.91065 -409.91065 69.782116 101.61541 -24.337396 132.06834 -409.91065 0 131900 -409.91106 -409.91106 -8.9707485 -2.560234 -9.2902935 -15.061718 -409.91106 0 132000 -409.91106 -409.91106 2.2315125 4.4438911 1.4323817 0.81826456 -409.91106 0 132100 -409.91107 -409.91107 -0.77288351 1.6125822 -0.35016407 -3.5810687 -409.91107 0 132200 -409.91107 -409.91107 -0.0051622884 0.086653899 0.035183658 -0.13732442 -409.91107 0 132300 -409.91107 -409.91107 0.00013203766 6.8465202e-05 0.00030722131 2.0426473e-05 -409.91107 0 132400 -409.91107 -409.91107 4.1605845e-05 2.4703341e-05 3.4066875e-05 6.6047318e-05 -409.91107 0 132500 -409.91107 -409.91107 -5.4290494e-07 -1.1932978e-06 -2.8682303e-07 -1.4859404e-07 -409.91107 0 132600 -409.91107 -409.91107 -2.4765763e-08 -2.6881254e-08 -1.5036735e-08 -3.2379299e-08 -409.91107 0 132686 -409.91107 -409.91107 -7.3349085e-10 -2.4179704e-09 -2.7117879e-10 4.8867666e-10 -409.91107 0 Loop time of 0.702323 on 1 procs for 917 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905594053 -409.911065631 -409.911065631 Force two-norm initial, final = 0.998609 2.55054e-12 Force max component initial, final = 0.953809 2.07104e-12 Final line search alpha, max atom move = 1 2.07104e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58901 | 0.58901 | 0.58901 | 0.0 | 83.87 Neigh | 0.025079 | 0.025079 | 0.025079 | 0.0 | 3.57 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 3.08 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.13 Other | | 0.06551 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132686 -410.00327 -410.00327 -368.67666 98.311097 12.317547 -1216.6586 -410.00327 0 132700 -410.00877 -410.00877 196.44231 303.60165 147.64525 138.08002 -410.00877 0 132800 -410.00995 -410.00995 -3.5395481 -5.7504143 -3.5542999 -1.3139301 -410.00995 0 132900 -410.00995 -410.00995 -3.9206469 -0.89658688 -4.909324 -5.9560297 -410.00995 0 133000 -410.00995 -410.00995 0.030786959 0.15200678 -0.19849998 0.13885408 -410.00995 0 133100 -410.00995 -410.00995 1.9443236e-05 -4.5833129e-05 5.1267874e-05 5.2894963e-05 -410.00995 0 133200 -410.00995 -410.00995 -4.5801445e-08 -2.2969491e-07 7.3415845e-08 1.8874727e-08 -410.00995 0 133300 -410.00995 -410.00995 -2.2603438e-08 -2.62739e-08 -8.7255605e-09 -3.2810855e-08 -410.00995 0 133354 -410.00995 -410.00995 -6.3099353e-10 -9.7695506e-10 -1.0638584e-09 1.4783283e-10 -410.00995 0 Loop time of 0.577166 on 1 procs for 668 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003272533 -410.009953947 -410.009953947 Force two-norm initial, final = 1.08735 2.14613e-12 Force max component initial, final = 1.04229 9.11047e-13 Final line search alpha, max atom move = 1 9.11047e-13 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47348 | 0.47348 | 0.47348 | 0.0 | 82.04 Neigh | 0.025692 | 0.025692 | 0.025692 | 0.0 | 4.45 Comm | 0.015925 | 0.015925 | 0.015925 | 0.0 | 2.76 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.11 Other | | 0.06129 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133354 -410.10899 -410.10899 -314.89373 146.62859 53.747001 -1145.0568 -410.10899 0 133400 -410.11522 -410.11522 78.56593 116.2436 47.94354 71.51065 -410.11522 0 133500 -410.11547 -410.11547 -0.082065932 2.5206505 0.16588108 -2.9327294 -410.11547 0 133600 -410.11547 -410.11547 -0.35098392 2.3186658 1.5062443 -4.8778618 -410.11547 0 133700 -410.11547 -410.11547 -0.092334776 -0.11740122 -0.090521651 -0.069081452 -410.11547 0 133800 -410.11547 -410.11547 -0.019547773 -0.034012656 -0.029952015 0.0053213516 -410.11547 0 133900 -410.11547 -410.11547 -0.017824863 -0.025692258 -0.010263608 -0.017518724 -410.11547 0 134000 -410.11547 -410.11547 -0.0062629933 -0.015961713 0.0036628417 -0.0064901087 -410.11547 0 134100 -410.11547 -410.11547 7.9241574e-05 -0.0015989877 0.00057052644 0.001266186 -410.11547 0 134200 -410.11547 -410.11547 1.8498239e-09 -1.1003299e-08 8.8542856e-09 7.6984854e-09 -410.11547 0 134300 -410.11547 -410.11547 5.9836262e-09 6.244187e-09 4.2201345e-09 7.4865571e-09 -410.11547 0 134400 -410.11547 -410.11547 -1.8279406e-09 -7.7136831e-10 -3.7773922e-09 -9.3506128e-10 -410.11547 0 134422 -410.11547 -410.11547 -6.5166209e-09 -4.7444334e-09 -6.2723209e-09 -8.5331084e-09 -410.11547 0 Loop time of 1.04139 on 1 procs for 1068 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10898556 -410.115469497 -410.115469497 Force two-norm initial, final = 1.03497 1.00359e-11 Force max component initial, final = 0.980569 7.30902e-12 Final line search alpha, max atom move = 1 7.30902e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85972 | 0.85972 | 0.85972 | 0.0 | 82.56 Neigh | 0.027274 | 0.027274 | 0.027274 | 0.0 | 2.62 Comm | 0.028199 | 0.028199 | 0.028199 | 0.0 | 2.71 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.10 Other | | 0.125 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134422 -410.21581 -410.21581 -294.88357 100.73408 64.188241 -1049.573 -410.21581 0 134500 -410.22221 -410.22221 -14.556326 -30.141135 5.5179442 -19.045786 -410.22221 0 134600 -410.22236 -410.22236 -1.3732556 5.3696486 -10.151807 0.66239142 -410.22236 0 134700 -410.22236 -410.22236 0.90178764 -2.9348784 0.97761893 4.6626224 -410.22236 0 134800 -410.22236 -410.22236 -0.28915416 -1.4824981 0.2044955 0.41054012 -410.22236 0 134900 -410.22236 -410.22236 -0.004353522 -0.0069029377 -0.004209757 -0.0019478713 -410.22236 0 134907 -410.22236 -410.22236 0.0023654387 0.0021790261 0.0023635077 0.0025537824 -410.22236 0 Loop time of 0.73913 on 1 procs for 485 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.215810187 -410.222359414 -410.222359414 Force two-norm initial, final = 0.953222 4.02045e-06 Force max component initial, final = 0.898519 2.18673e-06 Final line search alpha, max atom move = 1 2.18673e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55342 | 0.55342 | 0.55342 | 0.0 | 74.87 Neigh | 0.082105 | 0.082105 | 0.082105 | 0.0 | 11.11 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 4.66 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.07 Other | | 0.06853 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134907 -410.32019 -410.32019 -265.56525 66.136287 119.60037 -982.4324 -410.32019 0 135000 -410.3256 -410.3256 11.234974 10.702961 14.466648 8.5353146 -410.3256 0 135100 -410.32565 -410.32565 0.041462819 1.2693029 -3.1299658 1.9850513 -410.32565 0 135200 -410.32565 -410.32565 0.023284416 -0.029226213 0.21854309 -0.11946363 -410.32565 0 135300 -410.32565 -410.32565 -0.13272051 -0.099344361 -0.14418973 -0.15462744 -410.32565 0 135387 -410.32565 -410.32565 0.00090904142 0.0006824341 0.00044969325 0.0015949969 -410.32565 0 Loop time of 0.409507 on 1 procs for 480 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320192678 -410.32565187 -410.32565187 Force two-norm initial, final = 0.895727 1.60661e-06 Force max component initial, final = 0.840763 1.36534e-06 Final line search alpha, max atom move = 1 1.36534e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3147 | 0.3147 | 0.3147 | 0.0 | 76.85 Neigh | 0.048205 | 0.048205 | 0.048205 | 0.0 | 11.77 Comm | 0.012782 | 0.012782 | 0.012782 | 0.0 | 3.12 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.11 Other | | 0.03329 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135387 -410.4133 -410.4133 -224.44396 -1.8173201 172.10828 -843.62285 -410.4133 0 135400 -410.4169 -410.4169 -49.30338 -196.0264 107.0913 -58.975046 -410.4169 0 135500 -410.41768 -410.41768 -27.820876 -34.0665 -45.525741 -3.8703868 -410.41768 0 135600 -410.4177 -410.4177 0.61568774 -0.43383971 0.24630362 2.0345993 -410.4177 0 135700 -410.4177 -410.4177 -0.28385127 -0.26846591 -0.29720805 -0.28587985 -410.4177 0 135800 -410.4177 -410.4177 -0.021463164 -0.19255126 0.07080343 0.057358339 -410.4177 0 135900 -410.4177 -410.4177 0.001617885 0.0012442463 0.008282891 -0.0046734822 -410.4177 0 136000 -410.4177 -410.4177 -9.3145173e-05 -0.0001113185 -0.00010199054 -6.6126472e-05 -410.4177 0 136100 -410.4177 -410.4177 -4.6446126e-07 2.3635205e-06 -2.8878271e-06 -8.6907725e-07 -410.4177 0 136200 -410.4177 -410.4177 -7.941377e-09 -4.8831185e-09 -6.878144e-09 -1.2062868e-08 -410.4177 0 136268 -410.4177 -410.4177 2.3713085e-10 4.3705576e-09 1.3513433e-09 -5.0105084e-09 -410.4177 0 Loop time of 0.843295 on 1 procs for 881 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413303937 -410.417703382 -410.417703382 Force two-norm initial, final = 0.778295 5.95392e-12 Force max component initial, final = 0.721795 4.28802e-12 Final line search alpha, max atom move = 1 4.28802e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65493 | 0.65493 | 0.65493 | 0.0 | 77.66 Neigh | 0.036065 | 0.036065 | 0.036065 | 0.0 | 4.28 Comm | 0.033597 | 0.033597 | 0.033597 | 0.0 | 3.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.10 Other | | 0.1177 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 100 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136268 -410.48921 -410.48921 -171.07718 -87.421607 226.71616 -652.52611 -410.48921 0 136300 -410.49169 -410.49169 -13.753133 -9.8552418 7.8468526 -39.251009 -410.49169 0 136400 -410.49182 -410.49182 -0.092888719 0.94891375 -0.38673542 -0.84084448 -410.49182 0 136500 -410.49182 -410.49182 0.16744555 1.6846585 -0.18905294 -0.99326893 -410.49182 0 136600 -410.49182 -410.49182 0.36031035 0.50937794 0.040589918 0.53096321 -410.49182 0 136700 -410.49182 -410.49182 0.49469521 0.56127527 0.99248946 -0.069679095 -410.49182 0 136800 -410.49182 -410.49182 -0.00048429267 0.0097691115 -0.00010033723 -0.011121652 -410.49182 0 136856 -410.49182 -410.49182 -0.00059917825 -0.0018828384 0.00025885506 -0.00017355141 -410.49182 0 Loop time of 0.717796 on 1 procs for 588 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489209366 -410.49182064 -410.49182064 Force two-norm initial, final = 0.628595 1.63542e-06 Force max component initial, final = 0.558166 1.6103e-06 Final line search alpha, max atom move = 1 1.6103e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59834 | 0.59834 | 0.59834 | 0.0 | 83.36 Neigh | 0.021423 | 0.021423 | 0.021423 | 0.0 | 2.98 Comm | 0.014556 | 0.014556 | 0.014556 | 0.0 | 2.03 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.08 Other | | 0.08277 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136856 -410.54135 -410.54135 -148.93432 -213.68806 278.41873 -511.53362 -410.54135 0 136900 -410.54272 -410.54272 -7.7890381 1.6619407 -37.716654 12.687599 -410.54272 0 137000 -410.54279 -410.54279 -1.5928797 1.0445216 -5.2856258 -0.53753497 -410.54279 0 137100 -410.54279 -410.54279 -0.32018106 -0.36395161 -0.21893334 -0.37765824 -410.54279 0 137200 -410.54279 -410.54279 -0.022539292 -0.0043336337 -0.0093388101 -0.053945432 -410.54279 0 137300 -410.54279 -410.54279 0.0029928619 0.020541553 -0.0038925038 -0.0076704633 -410.54279 0 137400 -410.54279 -410.54279 0.00040680693 0.00038232197 0.00067702214 0.00016107668 -410.54279 0 137500 -410.54279 -410.54279 1.1138227e-06 1.080342e-05 -4.9753055e-07 -6.964421e-06 -410.54279 0 137600 -410.54279 -410.54279 -5.4756784e-08 -6.4934608e-08 -2.2377203e-08 -7.695854e-08 -410.54279 0 137700 -410.54279 -410.54279 -1.6178559e-09 -1.6769652e-09 -1.9912942e-09 -1.1853083e-09 -410.54279 0 137714 -410.54279 -410.54279 -1.1881671e-09 -2.3797773e-09 -1.0917577e-09 -9.2966391e-11 -410.54279 0 Loop time of 0.726104 on 1 procs for 858 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.541352209 -410.542794886 -410.542794886 Force two-norm initial, final = 0.549629 2.63153e-12 Force max component initial, final = 0.4375 2.03533e-12 Final line search alpha, max atom move = 1 2.03533e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55642 | 0.55642 | 0.55642 | 0.0 | 76.63 Neigh | 0.070312 | 0.070312 | 0.070312 | 0.0 | 9.68 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 2.86 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.12 Other | | 0.07761 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137714 -410.56785 -410.56785 -75.282436 -294.18593 322.73352 -254.3949 -410.56785 0 137800 -410.56828 -410.56828 3.1922712 4.7117311 1.4034132 3.4616694 -410.56828 0 137900 -410.56828 -410.56828 -0.64111266 -0.88444042 -1.0470293 0.0081317185 -410.56828 0 138000 -410.56828 -410.56828 -0.76059038 -0.56826694 -0.61277439 -1.1007298 -410.56828 0 138100 -410.56828 -410.56828 0.192687 0.079357478 0.038154391 0.46054912 -410.56828 0 138200 -410.56828 -410.56828 0.053340319 0.3324428 -0.17268007 0.00025822153 -410.56828 0 138300 -410.56828 -410.56828 0.035379247 0.11987277 0.0096222504 -0.023357283 -410.56828 0 138400 -410.56828 -410.56828 0.012242464 0.020003175 0.0081239871 0.0086002309 -410.56828 0 138500 -410.56828 -410.56828 2.3149604e-05 2.151224e-05 2.4103631e-05 2.3832943e-05 -410.56828 0 138600 -410.56828 -410.56828 1.1389264e-08 2.4291272e-08 3.147658e-08 -2.160006e-08 -410.56828 0 138675 -410.56828 -410.56828 3.938294e-09 6.6985034e-10 1.3639954e-09 9.7810361e-09 -410.56828 0 Loop time of 0.822401 on 1 procs for 961 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567849075 -410.56828306 -410.56828306 Force two-norm initial, final = 0.438463 9.03279e-12 Force max component initial, final = 0.275993 8.36512e-12 Final line search alpha, max atom move = 1 8.36512e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70907 | 0.70907 | 0.70907 | 0.0 | 86.22 Neigh | 0.011985 | 0.011985 | 0.011985 | 0.0 | 1.46 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 2.58 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.11 Other | | 0.07899 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138675 -410.56963 -410.56963 -4.6715277 -353.87335 351.44384 -11.585065 -410.56963 0 138700 -410.56974 -410.56974 -9.3853407 -3.259903 -7.2897352 -17.606384 -410.56974 0 138800 -410.56975 -410.56975 1.1428935 1.9703064 -0.53077283 1.9891469 -410.56975 0 138900 -410.56975 -410.56975 0.55467336 0.15276245 1.0748762 0.43638142 -410.56975 0 139000 -410.56975 -410.56975 -0.30399045 -0.53747439 -0.19735535 -0.17714162 -410.56975 0 139100 -410.56975 -410.56975 -0.0042387442 0.014021185 0.0045183222 -0.03125574 -410.56975 0 139112 -410.56975 -410.56975 -0.0016750393 0.002532691 -0.0016245498 -0.0059332593 -410.56975 0 Loop time of 0.61668 on 1 procs for 437 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569632119 -410.569745361 -410.569745361 Force two-norm initial, final = 0.426993 2.09858e-05 Force max component initial, final = 0.302606 5.07369e-06 Final line search alpha, max atom move = 1 5.07369e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51058 | 0.51058 | 0.51058 | 0.0 | 82.79 Neigh | 0.0058026 | 0.0058026 | 0.0058026 | 0.0 | 0.94 Comm | 0.026755 | 0.026755 | 0.026755 | 0.0 | 4.34 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.07 Other | | 0.07296 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139112 -410.54539 -410.54539 72.738109 10.242221 -38.858826 246.83093 -410.54539 0 139200 -410.5457 -410.5457 0.13055177 -0.89815781 0.38363518 0.90617794 -410.5457 0 139300 -410.5457 -410.5457 -0.90323899 -1.2647413 -0.95407863 -0.49089701 -410.5457 0 139400 -410.5457 -410.5457 0.043178899 -0.044719619 0.083653439 0.090602876 -410.5457 0 139500 -410.5457 -410.5457 -3.2261229e-05 -0.0044970292 0.0038481288 0.00055211672 -410.5457 0 139554 -410.5457 -410.5457 -1.259797e-06 2.9670176e-05 0.00011149262 -0.00014494218 -410.5457 0 Loop time of 0.346435 on 1 procs for 442 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545387369 -410.545701582 -410.545701582 Force two-norm initial, final = 0.224823 1.60844e-07 Force max component initial, final = 0.211071 1.23934e-07 Final line search alpha, max atom move = 1 1.23934e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27324 | 0.27324 | 0.27324 | 0.0 | 78.87 Neigh | 0.022669 | 0.022669 | 0.022669 | 0.0 | 6.54 Comm | 0.0094872 | 0.0094872 | 0.0094872 | 0.0 | 2.74 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.11 Other | | 0.0406 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139554 -410.52252 -410.52252 68.250237 -375.04101 340.18606 239.60565 -410.52252 0 139600 -410.5229 -410.5229 1.5894928 7.8490389 -1.5213244 -1.5592361 -410.5229 0 139700 -410.52291 -410.52291 0.6837824 1.6374507 -0.16352642 0.57742288 -410.52291 0 139800 -410.52291 -410.52291 -0.020745 -0.047632835 0.019367666 -0.03396983 -410.52291 0 139900 -410.52291 -410.52291 -3.5863159e-05 -7.3692649e-05 -5.0094374e-05 1.6197544e-05 -410.52291 0 140000 -410.52291 -410.52291 -2.232854e-10 8.3274619e-09 -9.8281819e-09 8.3086382e-10 -410.52291 0 140100 -410.52291 -410.52291 2.6126142e-09 2.229879e-10 9.5368851e-10 6.6611663e-09 -410.52291 0 140200 -410.52291 -410.52291 -3.4201837e-09 -2.5988886e-10 -6.1353114e-09 -3.8653508e-09 -410.52291 0 140203 -410.52291 -410.52291 -2.389414e-09 -5.2051444e-09 -1.2930751e-10 -1.8337901e-09 -410.52291 0 Loop time of 0.522819 on 1 procs for 649 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.522516085 -410.522910149 -410.522910149 Force two-norm initial, final = 0.483918 4.91232e-12 Force max component initial, final = 0.320723 4.45299e-12 Final line search alpha, max atom move = 1 4.45299e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44932 | 0.44932 | 0.44932 | 0.0 | 85.94 Neigh | 0.013388 | 0.013388 | 0.013388 | 0.0 | 2.56 Comm | 0.014591 | 0.014591 | 0.014591 | 0.0 | 2.79 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.11 Other | | 0.04481 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140203 -410.487 -410.487 107.25548 -375.65653 328.12526 369.29772 -410.487 0 140300 -410.48776 -410.48776 -9.6677393 -10.622066 -3.1496629 -15.231489 -410.48776 0 140400 -410.48776 -410.48776 -2.3101286 -3.4272239 -3.1843029 -0.3188589 -410.48776 0 140500 -410.48776 -410.48776 -0.85562903 -0.58647596 -0.76235396 -1.2180572 -410.48776 0 140600 -410.48776 -410.48776 -0.020231729 -0.056991863 -0.026201894 0.022498569 -410.48776 0 140700 -410.48776 -410.48776 4.4887189e-05 6.5366258e-05 0.00012785941 -5.8564102e-05 -410.48776 0 140800 -410.48776 -410.48776 2.7342352e-06 9.8175971e-06 -8.1539086e-06 6.5390171e-06 -410.48776 0 140900 -410.48776 -410.48776 3.6760074e-08 -2.5321499e-08 9.2515176e-08 4.3086543e-08 -410.48776 0 141000 -410.48776 -410.48776 -4.9271395e-09 -8.8825182e-09 -1.3346315e-09 -4.5642686e-09 -410.48776 0 141100 -410.48776 -410.48776 1.9552826e-09 2.7413391e-09 3.5691587e-10 2.7675928e-09 -410.48776 0 141107 -410.48776 -410.48776 4.5203962e-09 5.2190457e-09 3.0767068e-09 5.265436e-09 -410.48776 0 Loop time of 0.738059 on 1 procs for 904 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48699637 -410.487762165 -410.487762165 Force two-norm initial, final = 0.540723 6.97845e-12 Force max component initial, final = 0.321265 4.50259e-12 Final line search alpha, max atom move = 1 4.50259e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57789 | 0.57789 | 0.57789 | 0.0 | 78.30 Neigh | 0.014106 | 0.014106 | 0.014106 | 0.0 | 1.91 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 2.65 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.11 Other | | 0.1255 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141107 -410.44568 -410.44568 127.27036 -350.24153 299.30617 432.74645 -410.44568 0 141200 -410.44666 -410.44666 -1.5944253 -0.89398652 -7.3382213 3.448932 -410.44666 0 141300 -410.44667 -410.44667 0.0018176209 -0.093165842 0.076660307 0.021958397 -410.44667 0 141400 -410.44667 -410.44667 0.0021406181 0.018157789 0.0045969724 -0.016332907 -410.44667 0 141500 -410.44667 -410.44667 4.5940722e-06 5.1146078e-05 4.7773236e-05 -8.5137098e-05 -410.44667 0 141600 -410.44667 -410.44667 1.2817551e-09 1.1257088e-08 4.7923233e-09 -1.2204146e-08 -410.44667 0 141663 -410.44667 -410.44667 -1.3258221e-09 -2.1268803e-09 -6.5433235e-10 -1.1962535e-09 -410.44667 0 Loop time of 0.410334 on 1 procs for 556 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445684419 -410.446665221 -410.446665221 Force two-norm initial, final = 0.55374 2.66464e-12 Force max component initial, final = 0.370119 1.8198e-12 Final line search alpha, max atom move = 1 1.8198e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33608 | 0.33608 | 0.33608 | 0.0 | 81.90 Neigh | 0.020961 | 0.020961 | 0.020961 | 0.0 | 5.11 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 3.31 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.14 Other | | 0.03905 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141663 -410.40445 -410.40445 78.55151 -311.20474 223.03303 323.82624 -410.40445 0 141700 -410.40518 -410.40518 -3.8782189 -11.190534 8.3460226 -8.7901448 -410.40518 0 141800 -410.40521 -410.40521 2.9824145 6.3859943 2.1622439 0.39900525 -410.40521 0 141900 -410.40522 -410.40522 1.1946772 2.3023128 1.5773935 -0.29567456 -410.40522 0 142000 -410.40522 -410.40522 -0.70224451 -0.37357953 -1.1227497 -0.61040426 -410.40522 0 142100 -410.40522 -410.40522 -0.043359323 0.16226448 -0.021833833 -0.27050862 -410.40522 0 142200 -410.40522 -410.40522 -0.15950454 -0.058839716 -0.232716 -0.18695792 -410.40522 0 142300 -410.40522 -410.40522 0.037268662 0.070737615 -3.6747093e-05 0.041105117 -410.40522 0 142400 -410.40522 -410.40522 0.0034006909 0.0032093375 0.0032058339 0.0037869012 -410.40522 0 142500 -410.40522 -410.40522 8.2733936e-05 8.5100571e-05 8.4749066e-05 7.8352171e-05 -410.40522 0 142600 -410.40522 -410.40522 -4.894614e-08 1.7998501e-06 -2.2595706e-06 3.1288214e-07 -410.40522 0 142656 -410.40522 -410.40522 -1.2941331e-08 -3.9041124e-08 4.6155856e-08 -4.5938725e-08 -410.40522 0 Loop time of 1.28944 on 1 procs for 993 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404447411 -410.405224564 -410.405224564 Force two-norm initial, final = 0.443475 1.64121e-10 Force max component initial, final = 0.276989 3.94773e-11 Final line search alpha, max atom move = 1 3.94773e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1081 | 1.1081 | 1.1081 | 0.0 | 85.93 Neigh | 0.013005 | 0.013005 | 0.013005 | 0.0 | 1.01 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 1.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.08 Other | | 0.1431 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142656 -410.36741 -410.36741 72.851218 -249.83237 177.33943 291.04659 -410.36741 0 142700 -410.36808 -410.36808 -10.403356 -9.1715539 -13.942706 -8.0958082 -410.36808 0 142800 -410.3681 -410.3681 -0.74789977 -0.73414535 -0.68771208 -0.82184189 -410.3681 0 142900 -410.3681 -410.3681 0.15142103 -0.036702571 0.25550818 0.23545748 -410.3681 0 143000 -410.3681 -410.3681 0.13044482 0.11165434 0.086236623 0.1934435 -410.3681 0 143100 -410.3681 -410.3681 -5.9642027e-05 8.790516e-06 4.1989555e-05 -0.00022970615 -410.3681 0 143200 -410.3681 -410.3681 3.9264603e-08 3.4859987e-07 1.1583696e-07 -3.4664302e-07 -410.3681 0 143300 -410.3681 -410.3681 6.8773065e-08 9.6698528e-08 7.0018401e-08 3.9602266e-08 -410.3681 0 143352 -410.3681 -410.3681 1.0495845e-09 -1.0418643e-09 1.7407176e-09 2.4499002e-09 -410.3681 0 Loop time of 0.935765 on 1 procs for 696 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367408488 -410.368097583 -410.368097583 Force two-norm initial, final = 0.374983 4.85907e-12 Force max component initial, final = 0.248969 2.09552e-12 Final line search alpha, max atom move = 1 2.09552e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7983 | 0.7983 | 0.7983 | 0.0 | 85.31 Neigh | 0.032846 | 0.032846 | 0.032846 | 0.0 | 3.51 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 1.80 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.08691 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143352 -410.33856 -410.33856 91.836873 -88.171244 132.88408 230.79779 -410.33856 0 143400 -410.33893 -410.33893 -5.3592136 -9.5652398 3.7584549 -10.270856 -410.33893 0 143500 -410.33894 -410.33894 -1.4057782 -1.4889363 -1.244819 -1.4835794 -410.33894 0 143600 -410.33894 -410.33894 -2.5594368 -2.6399589 -1.8418235 -3.196528 -410.33894 0 143700 -410.33894 -410.33894 -0.56690917 -0.75676741 -1.3153781 0.37141798 -410.33894 0 143800 -410.33894 -410.33894 -0.64529922 -0.39154851 -1.2078319 -0.3365172 -410.33894 0 143900 -410.33894 -410.33894 0.47177741 0.77239743 0.30571821 0.3372166 -410.33894 0 144000 -410.33894 -410.33894 0.05892965 0.47454775 0.034765514 -0.33252431 -410.33894 0 144100 -410.33894 -410.33894 0.00038300136 0.0052891489 0.0053785768 -0.0095187216 -410.33894 0 144200 -410.33894 -410.33894 -7.1778344e-05 0.0009456827 -0.0004372285 -0.00072378924 -410.33894 0 144300 -410.33894 -410.33894 4.6087035e-09 8.9102882e-07 -4.4761628e-07 -4.2958644e-07 -410.33894 0 144400 -410.33894 -410.33894 5.9254108e-08 1.2297734e-07 -3.2531533e-07 3.8010032e-07 -410.33894 0 144500 -410.33894 -410.33894 8.0329075e-11 1.5342046e-09 2.1955641e-09 -3.4887815e-09 -410.33894 0 144600 -410.33894 -410.33894 -1.0686172e-08 -1.3279833e-08 -6.9158269e-09 -1.1862855e-08 -410.33894 0 144606 -410.33894 -410.33894 5.6932291e-09 2.2974627e-09 5.8029231e-09 8.9793016e-09 -410.33894 0 Loop time of 1.2095 on 1 procs for 1254 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338556933 -410.338939908 -410.338939908 Force two-norm initial, final = 0.254037 9.5359e-12 Force max component initial, final = 0.197447 7.68161e-12 Final line search alpha, max atom move = 1 7.68161e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 83.31 Neigh | 0.028602 | 0.028602 | 0.028602 | 0.0 | 2.36 Comm | 0.04311 | 0.04311 | 0.04311 | 0.0 | 3.56 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.11 Other | | 0.1286 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144606 -410.32018 -410.32018 88.974466 -60.616121 101.0546 226.48492 -410.32018 0 144700 -410.32041 -410.32041 -0.49378348 0.13847051 -0.9368921 -0.68292885 -410.32041 0 144800 -410.32041 -410.32041 -0.20818251 -0.26233393 -0.035837532 -0.32637605 -410.32041 0 144900 -410.32041 -410.32041 -0.29592174 -0.20590354 -0.16772647 -0.51413522 -410.32041 0 145000 -410.32041 -410.32041 -0.024207118 -0.018997086 -0.021285163 -0.032339104 -410.32041 0 145100 -410.32041 -410.32041 -5.7286109e-05 -1.8845846e-05 -5.5401223e-05 -9.7611259e-05 -410.32041 0 145146 -410.32041 -410.32041 -9.9844931e-07 -6.4849818e-06 1.9092317e-06 1.5804021e-06 -410.32041 0 Loop time of 0.770253 on 1 procs for 540 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3201846 -410.32041407 -410.32041407 Force two-norm initial, final = 0.225974 6.34206e-09 Force max component initial, final = 0.193771 5.54898e-09 Final line search alpha, max atom move = 1 5.54898e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63118 | 0.63118 | 0.63118 | 0.0 | 81.95 Neigh | 0.030087 | 0.030087 | 0.030087 | 0.0 | 3.91 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 1.74 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.07 Other | | 0.09484 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145146 -410.31315 -410.31315 45.843669 8.5364047 37.386704 91.607899 -410.31315 0 145200 -410.31319 -410.31319 1.6334635 1.4517353 1.8759238 1.5727313 -410.31319 0 145300 -410.31319 -410.31319 0.21773826 0.099517623 -0.63698225 1.1906794 -410.31319 0 145332 -410.31319 -410.31319 0.03603487 0.029085162 0.024149274 0.054870174 -410.31319 0 Loop time of 0.257857 on 1 procs for 186 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313148106 -410.313194985 -410.313194985 Force two-norm initial, final = 0.0889875 9.43454e-05 Force max component initial, final = 0.0783815 4.6948e-05 Final line search alpha, max atom move = 1 4.6948e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21923 | 0.21923 | 0.21923 | 0.0 | 85.02 Neigh | 0.0041499 | 0.0041499 | 0.0041499 | 0.0 | 1.61 Comm | 0.0045047 | 0.0045047 | 0.0045047 | 0.0 | 1.75 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.07 Other | | 0.02977 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145332 -410.31656 -410.31656 -31.947352 -16.424719 -26.797918 -52.619418 -410.31656 0 145400 -410.31658 -410.31658 -1.1727301 -1.7815506 -1.0304518 -0.70618795 -410.31658 0 145500 -410.31659 -410.31659 0.36258454 1.1943842 -0.92726686 0.82063631 -410.31659 0 145600 -410.31659 -410.31659 0.19364273 0.094542322 -0.13525365 0.62163952 -410.31659 0 145700 -410.31659 -410.31659 -0.0085588746 -0.010271778 -0.034079449 0.018674604 -410.31659 0 145800 -410.31659 -410.31659 0.019469844 0.032780896 0.019465907 0.0061627294 -410.31659 0 145900 -410.31659 -410.31659 -0.00031776157 0.00016907608 -0.00016180269 -0.0009605581 -410.31659 0 146000 -410.31659 -410.31659 -1.5029343e-07 1.3362847e-06 -3.573272e-06 1.786107e-06 -410.31659 0 146100 -410.31659 -410.31659 3.1052339e-08 1.1760052e-08 4.555151e-08 3.5845454e-08 -410.31659 0 146200 -410.31659 -410.31659 -3.2695857e-09 -5.6287793e-10 -7.3981371e-09 -1.847742e-09 -410.31659 0 146291 -410.31659 -410.31659 -4.7856681e-10 1.1350009e-09 8.4103247e-10 -3.4117338e-09 -410.31659 0 Loop time of 1.13608 on 1 procs for 959 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316557504 -410.316585557 -410.316585557 Force two-norm initial, final = 0.0567211 3.52283e-12 Force max component initial, final = 0.0450238 2.91923e-12 Final line search alpha, max atom move = 1 2.91923e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97928 | 0.97928 | 0.97928 | 0.0 | 86.20 Neigh | 0.021345 | 0.021345 | 0.021345 | 0.0 | 1.88 Comm | 0.023362 | 0.023362 | 0.023362 | 0.0 | 2.06 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.09 Other | | 0.1108 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146291 -410.33113 -410.33113 -65.124124 55.742685 -83.509684 -167.60537 -410.33113 0 146300 -410.33125 -410.33125 57.997587 82.815254 75.644627 15.532879 -410.33125 0 146400 -410.33129 -410.33129 -0.27015726 0.31275193 -0.29100766 -0.83221605 -410.33129 0 146491 -410.33129 -410.33129 0.02530339 0.032079859 0.01670302 0.027127291 -410.33129 0 Loop time of 0.172601 on 1 procs for 200 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331130405 -410.331287114 -410.331287114 Force two-norm initial, final = 0.17443 4.37343e-05 Force max component initial, final = 0.143408 2.74457e-05 Final line search alpha, max atom move = 1 2.74457e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13602 | 0.13602 | 0.13602 | 0.0 | 78.81 Neigh | 0.010882 | 0.010882 | 0.010882 | 0.0 | 6.30 Comm | 0.0062337 | 0.0062337 | 0.0062337 | 0.0 | 3.61 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.14 Other | | 0.01918 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146491 -410.35598 -410.35598 -118.52833 74.754087 -147.83279 -282.50627 -410.35598 0 146500 -410.3563 -410.3563 75.351729 103.26242 69.812805 52.979961 -410.3563 0 146600 -410.35641 -410.35641 0.28619634 -0.87110478 4.929937 -3.2002432 -410.35641 0 146700 -410.35641 -410.35641 0.10598788 -0.36950004 0.56682202 0.12064166 -410.35641 0 146800 -410.35641 -410.35641 -0.12873801 -0.11112133 -0.20996973 -0.065122983 -410.35641 0 146900 -410.35641 -410.35641 -0.00058911066 -0.0039332932 -0.0024195668 0.004585528 -410.35641 0 147000 -410.35641 -410.35641 7.1205643e-07 1.9137358e-06 1.7236433e-06 -1.5012099e-06 -410.35641 0 147100 -410.35641 -410.35641 6.182523e-07 8.6953186e-07 5.2472587e-07 4.6049916e-07 -410.35641 0 147169 -410.35641 -410.35641 -6.5326349e-09 -3.8752054e-08 1.2187552e-08 6.9665978e-09 -410.35641 0 Loop time of 0.635174 on 1 procs for 678 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355977925 -410.356414683 -410.356414683 Force two-norm initial, final = 0.292066 3.56786e-11 Force max component initial, final = 0.241708 3.315e-11 Final line search alpha, max atom move = 1 3.315e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52399 | 0.52399 | 0.52399 | 0.0 | 82.50 Neigh | 0.016944 | 0.016944 | 0.016944 | 0.0 | 2.67 Comm | 0.018257 | 0.018257 | 0.018257 | 0.0 | 2.87 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.11 Other | | 0.0751 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147169 -410.3891 -410.3891 -99.596352 227.84145 -189.122 -337.50851 -410.3891 0 147200 -410.3897 -410.3897 -0.027541056 -7.800807 17.722208 -10.004024 -410.3897 0 147300 -410.38974 -410.38974 3.5577131 4.4186648 1.8461582 4.4083162 -410.38974 0 147400 -410.38974 -410.38974 -0.28084143 -0.059027179 -0.22047027 -0.56302684 -410.38974 0 147500 -410.38974 -410.38974 -0.12321098 -0.33348577 -0.20986162 0.17371444 -410.38974 0 147600 -410.38974 -410.38974 -0.0027768634 -0.0028510778 -0.002622586 -0.0028569263 -410.38974 0 147700 -410.38974 -410.38974 6.4482225e-07 4.9904245e-05 -3.2364471e-05 -1.5605307e-05 -410.38974 0 147800 -410.38974 -410.38974 4.3695975e-07 3.7906325e-07 3.7779931e-07 5.540167e-07 -410.38974 0 147815 -410.38974 -410.38974 1.8355106e-07 1.7375333e-07 2.090413e-07 1.6785855e-07 -410.38974 0 Loop time of 0.567601 on 1 procs for 646 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389098494 -410.38974148 -410.38974148 Force two-norm initial, final = 0.396488 2.77659e-10 Force max component initial, final = 0.288739 1.78839e-10 Final line search alpha, max atom move = 1 1.78839e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44898 | 0.44898 | 0.44898 | 0.0 | 79.10 Neigh | 0.043793 | 0.043793 | 0.043793 | 0.0 | 7.72 Comm | 0.017312 | 0.017312 | 0.017312 | 0.0 | 3.05 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.13 Other | | 0.05666 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147815 -410.42652 -410.42652 -110.59955 285.70016 -236.29637 -381.20245 -410.42652 0 147900 -410.42735 -410.42735 2.0887438 3.9838176 3.8979613 -1.6155475 -410.42735 0 148000 -410.42736 -410.42736 0.12438312 -0.4507012 3.5415873 -2.7177368 -410.42736 0 148100 -410.42736 -410.42736 0.46007626 0.65823325 -0.061581006 0.78357655 -410.42736 0 148200 -410.42736 -410.42736 -0.014197369 0.050305738 -0.12969221 0.036794366 -410.42736 0 148300 -410.42736 -410.42736 0.0016293399 0.001435486 0.0028490959 0.00060343782 -410.42736 0 148400 -410.42736 -410.42736 -0.00014031724 -0.00018656514 -9.173658e-05 -0.00014265001 -410.42736 0 148493 -410.42736 -410.42736 -6.7117917e-08 -4.2155509e-07 9.8850972e-08 1.2135036e-07 -410.42736 0 Loop time of 0.603057 on 1 procs for 678 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426520685 -410.427360843 -410.427360843 Force two-norm initial, final = 0.468338 6.38801e-10 Force max component initial, final = 0.326093 3.60492e-10 Final line search alpha, max atom move = 1 3.60492e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50423 | 0.50423 | 0.50423 | 0.0 | 83.61 Neigh | 0.018808 | 0.018808 | 0.018808 | 0.0 | 3.12 Comm | 0.018767 | 0.018767 | 0.018767 | 0.0 | 3.11 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.06039 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148493 -410.46417 -410.46417 -153.35125 299.83646 -282.70245 -477.18775 -410.46417 0 148500 -410.46494 -410.46494 -19.242086 -15.732728 -66.362376 24.368845 -410.46494 0 148600 -410.46529 -410.46529 -0.79115334 -1.1250288 -0.84536323 -0.40306798 -410.46529 0 148700 -410.46529 -410.46529 -1.0182304 -0.39153993 -1.1671926 -1.4959587 -410.46529 0 148800 -410.46529 -410.46529 -0.31961788 -0.65804357 -0.27330528 -0.027504793 -410.46529 0 148900 -410.46529 -410.46529 0.0030287096 0.071788191 -0.048002409 -0.014699653 -410.46529 0 149000 -410.46529 -410.46529 -0.014290615 0.0059506835 0.0017588248 -0.050581355 -410.46529 0 149100 -410.46529 -410.46529 -7.6322132e-05 -0.00043576038 0.00034025628 -0.00013346229 -410.46529 0 149200 -410.46529 -410.46529 -4.7964031e-08 -4.5171261e-07 -2.8250747e-07 5.9032799e-07 -410.46529 0 149291 -410.46529 -410.46529 -5.056335e-10 -2.3311323e-08 3.5537233e-09 1.8240699e-08 -410.46529 0 Loop time of 0.638032 on 1 procs for 798 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464169999 -410.465289536 -410.465289536 Force two-norm initial, final = 0.552476 2.92747e-11 Force max component initial, final = 0.408165 1.99314e-11 Final line search alpha, max atom move = 1 1.99314e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52846 | 0.52846 | 0.52846 | 0.0 | 82.83 Neigh | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.52 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 4.02 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.14 Other | | 0.0668 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149291 -410.49796 -410.49796 -119.68526 340.74059 -310.2109 -389.58545 -410.49796 0 149300 -410.4986 -410.4986 85.635699 100.09 85.382316 71.434778 -410.4986 0 149400 -410.49891 -410.49891 -0.98811144 -1.8346907 -0.82982 -0.29982363 -410.49891 0 149500 -410.49892 -410.49892 -0.37804167 1.542209 -2.4497772 -0.22655677 -410.49892 0 149600 -410.49892 -410.49892 0.65048104 0.10541524 0.43434653 1.4116813 -410.49892 0 149700 -410.49892 -410.49892 -0.50071394 0.46201 -0.65388751 -1.3102643 -410.49892 0 149800 -410.49892 -410.49892 -0.01475077 0.0029652537 -0.0029851366 -0.044232428 -410.49892 0 149900 -410.49892 -410.49892 -0.067195065 -0.13887243 -0.051735085 -0.010977681 -410.49892 0 150000 -410.49892 -410.49892 -0.00076814535 -0.015685352 0.0068942741 0.0064866419 -410.49892 0 150100 -410.49892 -410.49892 3.978146e-07 -1.1397866e-06 1.0237358e-06 1.3094946e-06 -410.49892 0 150200 -410.49892 -410.49892 -8.9515145e-09 -8.2465664e-09 -5.2167303e-09 -1.3391247e-08 -410.49892 0 150300 -410.49892 -410.49892 -5.3027704e-09 -1.4225705e-09 -9.8215294e-09 -4.6642112e-09 -410.49892 0 150364 -410.49892 -410.49892 -2.8078889e-09 -1.8773137e-09 -1.9272322e-09 -4.6191207e-09 -410.49892 0 Loop time of 0.948428 on 1 procs for 1073 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497956592 -410.498917073 -410.498917073 Force two-norm initial, final = 0.52655 4.77232e-12 Force max component initial, final = 0.333194 3.95097e-12 Final line search alpha, max atom move = 1 3.95097e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77935 | 0.77935 | 0.77935 | 0.0 | 82.17 Neigh | 0.019049 | 0.019049 | 0.019049 | 0.0 | 2.01 Comm | 0.031881 | 0.031881 | 0.031881 | 0.0 | 3.36 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.12 Other | | 0.1168 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150364 -410.52206 -410.52206 -20.978647 392.82096 -315.85662 -139.90028 -410.52206 0 150400 -410.52239 -410.52239 9.7589277 19.535947 19.368785 -9.6279487 -410.52239 0 150500 -410.5224 -410.5224 -1.8172285 -1.2790123 -3.4174869 -0.75518617 -410.5224 0 150600 -410.5224 -410.5224 1.1809432 0.64230536 3.8356172 -0.93509303 -410.5224 0 150700 -410.52241 -410.52241 0.56297894 0.63135194 0.92977115 0.12781373 -410.52241 0 150800 -410.52241 -410.52241 0.062224379 0.36475437 -0.030064234 -0.14801699 -410.52241 0 150900 -410.52241 -410.52241 0.10400647 0.19507495 -0.050778691 0.16772317 -410.52241 0 151000 -410.52241 -410.52241 0.011252479 0.065317797 -0.01965235 -0.011908012 -410.52241 0 151100 -410.52241 -410.52241 0.070677408 0.0012872615 -0.0017179356 0.2124629 -410.52241 0 151119 -410.52241 -410.52241 -0.15680307 -0.15857446 -0.1698624 -0.14197235 -410.52241 0 Loop time of 0.843475 on 1 procs for 755 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.522058736 -410.522405127 -410.522405127 Force two-norm initial, final = 0.452236 0.000235913 Force max component initial, final = 0.335923 0.000145297 Final line search alpha, max atom move = 1 0.000145297 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7258 | 0.7258 | 0.7258 | 0.0 | 86.05 Neigh | 0.0093937 | 0.0093937 | 0.0093937 | 0.0 | 1.11 Comm | 0.018288 | 0.018288 | 0.018288 | 0.0 | 2.17 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.08901 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151119 -410.52934 -410.52934 -21.162043 342.78153 -329.38298 -76.884676 -410.52934 0 151200 -410.52949 -410.52949 -1.8605355 -0.96266427 -1.3696833 -3.2492588 -410.52949 0 151300 -410.52949 -410.52949 -0.0059832941 -1.1199657 0.58355829 0.51845753 -410.52949 0 151400 -410.52949 -410.52949 -1.1014182 -0.82061721 -1.4394236 -1.0442137 -410.52949 0 151500 -410.52949 -410.52949 1.2815108 1.2854966 1.247769 1.3112667 -410.52949 0 151600 -410.52949 -410.52949 -0.81855432 -0.90839151 -0.90391956 -0.64335189 -410.52949 0 151700 -410.52949 -410.52949 -0.11574356 0.21179327 -0.58734662 0.028322684 -410.52949 0 151800 -410.52949 -410.52949 -0.29156064 0.12927699 -0.19084046 -0.81311844 -410.52949 0 151900 -410.52949 -410.52949 -0.050075182 -0.050324126 0.0036474754 -0.1035489 -410.52949 0 152000 -410.52949 -410.52949 -0.0001731733 5.4475628e-05 8.7835459e-05 -0.000661831 -410.52949 0 152100 -410.52949 -410.52949 0.00011974987 0.00013482947 8.121323e-05 0.00014320691 -410.52949 0 152170 -410.52949 -410.52949 -9.1898667e-08 -5.4440168e-07 -9.1943769e-08 3.6064945e-07 -410.52949 0 Loop time of 0.910484 on 1 procs for 1051 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529343274 -410.529488924 -410.529488924 Force two-norm initial, final = 0.412558 1.17891e-09 Force max component initial, final = 0.293128 4.65393e-10 Final line search alpha, max atom move = 1 4.65393e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7786 | 0.7786 | 0.7786 | 0.0 | 85.52 Neigh | 0.0077431 | 0.0077431 | 0.0077431 | 0.0 | 0.85 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 2.79 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.12 Other | | 0.09734 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152170 -410.51449 -410.51449 44.077979 301.66742 -319.24754 149.81405 -410.51449 0 152200 -410.51481 -410.51481 -34.367447 -75.717023 -33.728508 6.3431908 -410.51481 0 152300 -410.51484 -410.51484 11.345648 12.731302 14.723703 6.581939 -410.51484 0 152400 -410.51485 -410.51485 -0.014446018 0.094332318 -0.028965051 -0.10870532 -410.51485 0 152500 -410.51485 -410.51485 -0.014477005 0.0080057113 -0.06737487 0.015938143 -410.51485 0 152600 -410.51485 -410.51485 -3.482568e-05 -0.00012314825 -0.00011388466 0.00013255587 -410.51485 0 152700 -410.51485 -410.51485 6.5766989e-08 9.4111654e-09 1.1063864e-07 7.7251158e-08 -410.51485 0 152709 -410.51485 -410.51485 -1.2308881e-08 -1.5057196e-08 -6.81714e-09 -1.5052307e-08 -410.51485 0 Loop time of 0.548651 on 1 procs for 539 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514488054 -410.514846134 -410.514846134 Force two-norm initial, final = 0.40116 2.39268e-11 Force max component initial, final = 0.272998 1.28732e-11 Final line search alpha, max atom move = 1 1.28732e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42209 | 0.42209 | 0.42209 | 0.0 | 76.93 Neigh | 0.01304 | 0.01304 | 0.01304 | 0.0 | 2.38 Comm | 0.013631 | 0.013631 | 0.013631 | 0.0 | 2.48 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.0992 | | | 18.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152709 -410.4747 -410.4747 161.33803 254.73667 -274.8868 504.16422 -410.4747 0 152800 -410.47586 -410.47586 -1.9329851 -3.0335171 8.0496177 -10.815056 -410.47586 0 152900 -410.47586 -410.47586 0.6797371 0.69999802 0.53778603 0.80142725 -410.47586 0 153000 -410.47586 -410.47586 0.6228505 0.096626335 0.50693717 1.264988 -410.47586 0 153100 -410.47586 -410.47586 -0.086730266 -0.28057732 -0.09003909 0.11042562 -410.47586 0 153200 -410.47586 -410.47586 0.027910335 0.10221933 0.047598431 -0.066086753 -410.47586 0 153300 -410.47586 -410.47586 0.022531508 -0.093891049 0.024582672 0.1369029 -410.47586 0 153400 -410.47586 -410.47586 0.013689946 0.011068536 0.081925043 -0.051923743 -410.47586 0 153500 -410.47586 -410.47586 8.1151717e-05 0.0009039687 0.0018726745 -0.002533188 -410.47586 0 153600 -410.47586 -410.47586 1.3079014e-06 4.9666687e-05 -2.1011036e-06 -4.3641879e-05 -410.47586 0 153700 -410.47586 -410.47586 -1.0618555e-10 7.2782476e-08 -4.0718198e-09 -6.9029213e-08 -410.47586 0 153800 -410.47586 -410.47586 1.3803012e-09 6.5343703e-11 4.8756268e-10 3.5879973e-09 -410.47586 0 153856 -410.47586 -410.47586 -1.0707191e-09 1.9254325e-09 -2.4727489e-09 -2.664841e-09 -410.47586 0 Loop time of 1.01745 on 1 procs for 1147 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474700338 -410.475862277 -410.475862277 Force two-norm initial, final = 0.552386 3.68514e-12 Force max component initial, final = 0.43114 2.27857e-12 Final line search alpha, max atom move = 1 2.27857e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86553 | 0.86553 | 0.86553 | 0.0 | 85.07 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 1.39 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 2.80 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.11 Other | | 0.1079 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153856 -410.41103 -410.41103 190.57612 133.7546 -234.63623 672.60999 -410.41103 0 153900 -410.41331 -410.41331 -11.936716 -20.931363 -4.7255493 -10.153235 -410.41331 0 154000 -410.41339 -410.41339 9.8885676 4.8292697 12.086033 12.7504 -410.41339 0 154100 -410.41339 -410.41339 -0.011803532 -0.25608647 0.18362847 0.037047401 -410.41339 0 154200 -410.41339 -410.41339 0.0036901394 0.0041495914 0.029129986 -0.022209159 -410.41339 0 154300 -410.41339 -410.41339 -7.0752259e-05 -5.0822735e-05 -5.0941023e-05 -0.00011049302 -410.41339 0 154400 -410.41339 -410.41339 3.3363311e-08 9.102498e-08 2.7585257e-09 6.3064282e-09 -410.41339 0 154446 -410.41339 -410.41339 -4.312819e-09 4.2659991e-09 -6.627133e-09 -1.0577323e-08 -410.41339 0 Loop time of 0.831412 on 1 procs for 590 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411029992 -410.413389984 -410.413389984 Force two-norm initial, final = 0.650192 1.25037e-11 Force max component initial, final = 0.575256 9.0447e-12 Final line search alpha, max atom move = 1 9.0447e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.699 | 0.699 | 0.699 | 0.0 | 84.07 Neigh | 0.058047 | 0.058047 | 0.058047 | 0.0 | 6.98 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 1.78 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.07 Other | | 0.05888 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154446 -410.32668 -410.32668 257.49915 41.550832 -183.73849 914.68512 -410.32668 0 154500 -410.33069 -410.33069 10.12833 12.412418 14.61414 3.3584306 -410.33069 0 154600 -410.33078 -410.33078 0.46062029 1.3524065 -0.23257672 0.26203108 -410.33078 0 154700 -410.33078 -410.33078 2.4149389 0.19784442 6.0357554 1.0112168 -410.33078 0 154800 -410.33078 -410.33078 -0.54794197 -0.62482216 -0.52966794 -0.48933582 -410.33078 0 154900 -410.33078 -410.33078 -0.0070220762 0.017963449 -0.02716231 -0.011867368 -410.33078 0 155000 -410.33078 -410.33078 -0.0055163056 -0.0073682403 -0.0049171931 -0.0042634833 -410.33078 0 155100 -410.33078 -410.33078 -2.1485265e-05 -4.6049568e-05 -1.8248473e-05 -1.577552e-07 -410.33078 0 155200 -410.33078 -410.33078 -9.7402924e-06 -9.3029936e-06 -1.0427768e-05 -9.4901158e-06 -410.33078 0 155300 -410.33078 -410.33078 1.354944e-08 2.6611941e-08 4.5544018e-09 9.4819772e-09 -410.33078 0 155309 -410.33078 -410.33078 -3.2010274e-09 5.5205856e-10 -5.5543795e-09 -4.6007613e-09 -410.33078 0 Loop time of 0.754003 on 1 procs for 863 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326679207 -410.330782686 -410.330782686 Force two-norm initial, final = 0.840277 6.92287e-12 Force max component initial, final = 0.782407 4.7527e-12 Final line search alpha, max atom move = 1 4.7527e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60995 | 0.60995 | 0.60995 | 0.0 | 80.90 Neigh | 0.023019 | 0.023019 | 0.023019 | 0.0 | 3.05 Comm | 0.047914 | 0.047914 | 0.047914 | 0.0 | 6.35 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.11 Other | | 0.07215 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155309 -410.22884 -410.22884 328.76359 -10.148702 -113.10494 1109.5444 -410.22884 0 155400 -410.2346 -410.2346 -35.591489 -20.290815 -5.4298812 -81.053772 -410.2346 0 155500 -410.23461 -410.23461 0.69532328 0.0013518692 1.6629989 0.42161906 -410.23461 0 155600 -410.23461 -410.23461 0.31831667 1.3629884 -0.18101554 -0.22702282 -410.23461 0 155700 -410.23461 -410.23461 0.8844005 0.59294163 0.97743591 1.082824 -410.23461 0 155800 -410.23461 -410.23461 -0.029858403 0.071399783 -0.087310873 -0.073664119 -410.23461 0 155900 -410.23461 -410.23461 -0.036157027 -0.40770053 0.11035713 0.18887232 -410.23461 0 156000 -410.23461 -410.23461 0.16449709 0.24649422 0.1013155 0.14568156 -410.23461 0 156059 -410.23461 -410.23461 0.0012645748 -0.0043156879 -0.00053286648 0.0086422789 -410.23461 0 Loop time of 0.523711 on 1 procs for 750 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.228841269 -410.234610371 -410.234610371 Force two-norm initial, final = 1.00354 1.2997e-05 Force max component initial, final = 0.949278 7.39224e-06 Final line search alpha, max atom move = 1 7.39224e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41665 | 0.41665 | 0.41665 | 0.0 | 79.56 Neigh | 0.037585 | 0.037585 | 0.037585 | 0.0 | 7.18 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 3.49 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.13 Other | | 0.05043 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156059 -410.12602 -410.12602 353.5884 -82.095534 -72.25389 1215.1146 -410.12602 0 156100 -410.13246 -410.13246 2.3377789 20.274985 -25.533333 12.271684 -410.13246 0 156200 -410.13266 -410.13266 3.3560239 2.8200496 6.3414147 0.90660752 -410.13266 0 156300 -410.13267 -410.13267 -1.2167586 -1.636306 -0.15913778 -1.8548319 -410.13267 0 156400 -410.13267 -410.13267 -0.014158542 -0.028414241 0.051516313 -0.065577697 -410.13267 0 156500 -410.13267 -410.13267 -0.012186671 -0.012003462 -0.011863665 -0.012692886 -410.13267 0 156600 -410.13267 -410.13267 3.2500296e-06 4.784553e-07 -1.9036032e-06 1.1175237e-05 -410.13267 0 156700 -410.13267 -410.13267 2.0666426e-08 2.2770252e-08 6.9035216e-08 -2.9806189e-08 -410.13267 0 156800 -410.13267 -410.13267 -3.6318625e-08 1.6407506e-08 -1.0075664e-07 -2.4606739e-08 -410.13267 0 156900 -410.13267 -410.13267 -4.4798412e-09 -6.6082139e-09 -4.8474615e-09 -1.983848e-09 -410.13267 0 157000 -410.13267 -410.13267 1.4634381e-09 1.5937849e-09 1.6994482e-09 1.0970813e-09 -410.13267 0 157100 -410.13267 -410.13267 5.7145703e-10 -1.0215298e-09 7.8342665e-11 2.6575582e-09 -410.13267 0 157107 -410.13267 -410.13267 5.6082377e-11 7.692891e-10 1.662664e-09 -2.263706e-09 -410.13267 0 Loop time of 0.855921 on 1 procs for 1048 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1260208 -410.132669528 -410.132669528 Force two-norm initial, final = 1.09633 2.96274e-12 Force max component initial, final = 1.03988 1.9368e-12 Final line search alpha, max atom move = 1 1.9368e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72798 | 0.72798 | 0.72798 | 0.0 | 85.05 Neigh | 0.027655 | 0.027655 | 0.027655 | 0.0 | 3.23 Comm | 0.024591 | 0.024591 | 0.024591 | 0.0 | 2.87 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.12 Other | | 0.07449 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157107 -410.02362 -410.02362 386.05757 -158.14457 -25.415209 1341.7325 -410.02362 0 157200 -410.03106 -410.03106 5.9012911 3.4411248 0.025308363 14.23744 -410.03106 0 157300 -410.03109 -410.03109 -5.0613435 -5.4594419 -8.7891229 -0.93546569 -410.03109 0 157400 -410.0311 -410.0311 -2.904024 -0.81328514 -4.7561975 -3.1425895 -410.0311 0 157500 -410.0311 -410.0311 0.061138509 0.14141214 0.21928584 -0.17728246 -410.0311 0 157600 -410.0311 -410.0311 -0.0058565556 -0.002906829 -0.0043356823 -0.010327155 -410.0311 0 157700 -410.0311 -410.0311 0.00011980612 -0.00021314919 -0.0012608814 0.001833449 -410.0311 0 157800 -410.0311 -410.0311 7.3425204e-07 5.0682008e-06 -4.0358511e-07 -2.4618596e-06 -410.0311 0 157900 -410.0311 -410.0311 -1.2183635e-07 -5.2882476e-08 -5.9690275e-08 -2.5293628e-07 -410.0311 0 157989 -410.0311 -410.0311 -1.981224e-09 6.2308374e-10 5.1079134e-09 -1.1674669e-08 -410.0311 0 Loop time of 0.874117 on 1 procs for 882 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.02362253 -410.031096467 -410.031096467 Force two-norm initial, final = 1.20645 1.30973e-11 Force max component initial, final = 1.14858 9.99155e-12 Final line search alpha, max atom move = 1 9.99155e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73132 | 0.73132 | 0.73132 | 0.0 | 83.66 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 3.41 Comm | 0.021113 | 0.021113 | 0.021113 | 0.0 | 2.42 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.10 Other | | 0.09088 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157989 -409.9284 -409.9284 348.44809 -144.82633 -14.83244 1205.003 -409.9284 0 158000 -409.93362 -409.93362 -79.357052 -118.48334 -98.527487 -21.060331 -409.93362 0 158100 -409.93466 -409.93466 10.141957 -6.4661437 22.996402 13.895613 -409.93466 0 158200 -409.93467 -409.93467 0.58658598 -1.023242 3.5199648 -0.7369648 -409.93467 0 158300 -409.93467 -409.93467 0.1239384 -0.049649706 -0.18972584 0.61119074 -409.93467 0 158400 -409.93467 -409.93467 0.021116049 0.021868331 0.017778414 0.023701403 -409.93467 0 158500 -409.93467 -409.93467 3.5866863e-07 -5.1011397e-07 3.0157923e-06 -1.4296725e-06 -409.93467 0 158540 -409.93467 -409.93467 2.5770669e-09 7.0293982e-06 -3.2966857e-06 -3.7249813e-06 -409.93467 0 Loop time of 0.642903 on 1 procs for 551 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.928395337 -409.934667464 -409.934667464 Force two-norm initial, final = 1.08833 7.56345e-09 Force max component initial, final = 1.03191 6.02282e-09 Final line search alpha, max atom move = 1 6.02282e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49976 | 0.49976 | 0.49976 | 0.0 | 77.73 Neigh | 0.067201 | 0.067201 | 0.067201 | 0.0 | 10.45 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 2.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.08 Other | | 0.0616 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158540 -409.84155 -409.84155 326.68861 -150.48496 4.6051592 1125.9456 -409.84155 0 158600 -409.84686 -409.84686 2.586481 -6.0837955 -1.8318338 15.675072 -409.84686 0 158700 -409.84696 -409.84696 1.1727856 0.78969974 1.6374256 1.0912313 -409.84696 0 158800 -409.84696 -409.84696 1.6701213 2.0473937 0.97970205 1.9832683 -409.84696 0 158900 -409.84696 -409.84696 -0.11239069 -0.057056446 -0.084841476 -0.19527416 -409.84696 0 159000 -409.84696 -409.84696 0.0039490304 0.32604792 0.05010079 -0.36430162 -409.84696 0 159100 -409.84696 -409.84696 -0.28998994 -0.51783791 -0.58299316 0.23086126 -409.84696 0 159200 -409.84696 -409.84696 -0.0081377819 0.054693391 -0.058502744 -0.020603993 -409.84696 0 159300 -409.84696 -409.84696 -0.0016918884 -0.0023244667 -0.0016514241 -0.0010997744 -409.84696 0 159400 -409.84696 -409.84696 -4.5887211e-06 -1.2692413e-07 -0.00010315166 8.9512422e-05 -409.84696 0 159408 -409.84696 -409.84696 -5.0763934e-05 -6.8973652e-05 -5.3875566e-05 -2.9442584e-05 -409.84696 0 Loop time of 0.812073 on 1 procs for 868 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.841551375 -409.84695915 -409.84695915 Force two-norm initial, final = 1.01759 7.93428e-08 Force max component initial, final = 0.96452 5.91139e-08 Final line search alpha, max atom move = 1 5.91139e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68443 | 0.68443 | 0.68443 | 0.0 | 84.28 Neigh | 0.024296 | 0.024296 | 0.024296 | 0.0 | 2.99 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 2.65 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.11 Other | | 0.08084 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159408 -409.76499 -409.76499 291.27085 -176.1272 42.383672 1007.5561 -409.76499 0 159500 -409.76928 -409.76928 -0.27121118 2.4086593 -1.5786136 -1.6436792 -409.76928 0 159600 -409.76928 -409.76928 -1.3841466 -2.21391 -1.4706266 -0.46790323 -409.76928 0 159700 -409.76928 -409.76928 0.21633918 -0.34235526 0.14696452 0.84440829 -409.76928 0 159800 -409.76928 -409.76928 0.2214992 0.21381579 -0.13177635 0.58245817 -409.76928 0 159900 -409.76928 -409.76928 -0.11863935 -0.043922802 -0.016723515 -0.29527174 -409.76928 0 160000 -409.76928 -409.76928 -0.0045780208 -0.0058686133 -0.0049707881 -0.0028946609 -409.76928 0 160100 -409.76928 -409.76928 -5.9112547e-06 1.6703162e-06 -2.3333144e-05 3.9290632e-06 -409.76928 0 160200 -409.76928 -409.76928 2.0954643e-09 -2.3072298e-09 8.9861376e-09 -3.9251502e-10 -409.76928 0 160225 -409.76928 -409.76928 -1.0632797e-08 -9.3857633e-10 -1.0037181e-08 -2.0922635e-08 -409.76928 0 Loop time of 0.605434 on 1 procs for 817 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764994469 -409.769284302 -409.769284302 Force two-norm initial, final = 0.915762 2.01983e-11 Force max component initial, final = 0.863374 1.79266e-11 Final line search alpha, max atom move = 1 1.79266e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4716 | 0.4716 | 0.4716 | 0.0 | 77.90 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 3.88 Comm | 0.018252 | 0.018252 | 0.018252 | 0.0 | 3.01 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.09126 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160225 -409.70037 -409.70037 244.68944 -156.46128 30.61211 859.91751 -409.70037 0 160300 -409.70344 -409.70344 -12.811094 -7.3678875 -40.01702 8.9516244 -409.70344 0 160400 -409.70349 -409.70349 -1.7235877 -1.1999424 -1.70179 -2.2690308 -409.70349 0 160500 -409.70349 -409.70349 0.024121526 0.20778475 -0.087029143 -0.048391032 -409.70349 0 160600 -409.70349 -409.70349 0.0028907682 0.027267284 0.031605264 -0.050200244 -409.70349 0 160700 -409.70349 -409.70349 2.2549374e-07 -1.2839988e-06 1.4541951e-06 5.0628494e-07 -409.70349 0 160800 -409.70349 -409.70349 -2.8044907e-09 3.2631632e-08 -3.6955221e-08 -4.0898827e-09 -409.70349 0 160894 -409.70349 -409.70349 1.3824353e-09 5.4919176e-09 1.4597145e-09 -2.8043263e-09 -409.70349 0 Loop time of 0.865578 on 1 procs for 669 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.700370303 -409.703493049 -409.703493049 Force two-norm initial, final = 0.781914 5.65261e-12 Force max component initial, final = 0.737081 4.70925e-12 Final line search alpha, max atom move = 1 4.70925e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68644 | 0.68644 | 0.68644 | 0.0 | 79.30 Neigh | 0.053992 | 0.053992 | 0.053992 | 0.0 | 6.24 Comm | 0.031099 | 0.031099 | 0.031099 | 0.0 | 3.59 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.07 Other | | 0.09332 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160894 -409.64771 -409.64771 189.8535 -132.30919 7.7012712 694.16842 -409.64771 0 160900 -409.64913 -409.64913 33.212593 131.07806 21.997088 -53.437364 -409.64913 0 161000 -409.64973 -409.64973 -6.6486133 13.761876 -22.22366 -11.484056 -409.64973 0 161100 -409.64974 -409.64974 -0.99113211 -2.1309195 -0.94816145 0.10568463 -409.64974 0 161200 -409.64974 -409.64974 0.66263426 0.67198636 1.4257261 -0.10980969 -409.64974 0 161300 -409.64974 -409.64974 0.0012123465 -0.0022803675 0.0018617724 0.0040556345 -409.64974 0 161400 -409.64974 -409.64974 -0.0010089688 -0.0011476706 -0.0011070397 -0.00077219604 -409.64974 0 161500 -409.64974 -409.64974 -1.6180504e-05 -3.8322387e-05 -3.9299777e-06 -6.2891481e-06 -409.64974 0 161600 -409.64974 -409.64974 4.5866715e-09 6.7228945e-09 2.9917984e-09 4.0453215e-09 -409.64974 0 161691 -409.64974 -409.64974 -8.9701493e-09 -8.8027205e-09 -6.7000924e-09 -1.1407635e-08 -409.64974 0 Loop time of 0.815288 on 1 procs for 797 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.647708578 -409.64974434 -409.64974434 Force two-norm initial, final = 0.631501 1.47667e-11 Force max component initial, final = 0.595158 9.77978e-12 Final line search alpha, max atom move = 1 9.77978e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65655 | 0.65655 | 0.65655 | 0.0 | 80.53 Neigh | 0.058869 | 0.058869 | 0.058869 | 0.0 | 7.22 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 2.31 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.09 Other | | 0.08011 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161691 -409.60729 -409.60729 146.42938 -98.599738 9.466035 528.42183 -409.60729 0 161700 -409.60817 -409.60817 -134.81914 -281.58119 80.128815 -203.00503 -409.60817 0 161800 -409.60848 -409.60848 -1.7424186 -5.5359659 8.6240649 -8.3153547 -409.60848 0 161900 -409.60848 -409.60848 0.65137498 0.91689042 1.0715689 -0.03433437 -409.60848 0 162000 -409.60848 -409.60848 0.36123958 0.57532407 0.4264466 0.081948077 -409.60848 0 162100 -409.60848 -409.60848 0.12397393 -0.27434842 0.47327794 0.17299228 -409.60848 0 162200 -409.60848 -409.60848 0.0022283291 0.00047825725 0.0045786935 0.0016280366 -409.60848 0 162300 -409.60848 -409.60848 0.00055144753 0.00024592971 0.00092342575 0.00048498713 -409.60848 0 162400 -409.60848 -409.60848 -1.0078505e-07 -7.4966994e-06 1.933574e-05 -1.2141396e-05 -409.60848 0 162500 -409.60848 -409.60848 1.6833979e-08 5.442622e-08 8.4342992e-09 -1.2358583e-08 -409.60848 0 162588 -409.60848 -409.60848 3.032327e-09 3.7753456e-09 1.4258129e-09 3.8958225e-09 -409.60848 0 Loop time of 0.77783 on 1 procs for 897 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607291428 -409.6084795 -409.6084795 Force two-norm initial, final = 0.480354 5.99072e-12 Force max component initial, final = 0.453144 3.34065e-12 Final line search alpha, max atom move = 1 3.34065e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63733 | 0.63733 | 0.63733 | 0.0 | 81.94 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 4.34 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.70 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.12 Other | | 0.08475 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162588 -409.57994 -409.57994 55.093058 -93.698939 -66.645015 325.62313 -409.57994 0 162600 -409.58032 -409.58032 -10.870423 -18.72379 -12.480678 -1.4068007 -409.58032 0 162700 -409.5804 -409.5804 -2.25987 -6.2274971 -1.9837742 1.4316613 -409.5804 0 162800 -409.5804 -409.5804 -0.058552446 0.2903283 -0.29555864 -0.170427 -409.5804 0 162900 -409.5804 -409.5804 0.0011995068 -0.007717228 -0.0046713754 0.015987124 -409.5804 0 163000 -409.5804 -409.5804 -0.00020280882 -6.0808022e-05 -0.00039843497 -0.00014918347 -409.5804 0 163100 -409.5804 -409.5804 -1.6548727e-08 -2.7504614e-07 4.1575804e-07 -1.9035808e-07 -409.5804 0 163200 -409.5804 -409.5804 -7.1112418e-09 1.2809446e-08 -1.6656142e-08 -1.7487029e-08 -409.5804 0 163219 -409.5804 -409.5804 3.7709343e-09 -1.52797e-08 1.4264464e-08 1.2328039e-08 -409.5804 0 Loop time of 0.47156 on 1 procs for 631 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.57994139 -409.580400968 -409.580400968 Force two-norm initial, final = 0.307649 2.18146e-11 Force max component initial, final = 0.27928 1.31066e-11 Final line search alpha, max atom move = 1 1.31066e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39998 | 0.39998 | 0.39998 | 0.0 | 84.82 Neigh | 0.015006 | 0.015006 | 0.015006 | 0.0 | 3.18 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 2.96 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.12 Other | | 0.04193 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163219 -409.56607 -409.56607 96.578557 73.886926 2.4389074 213.40984 -409.56607 0 163300 -409.56627 -409.56627 9.8965658 7.3156967 8.9620544 13.411946 -409.56627 0 163400 -409.56627 -409.56627 0.4175604 0.10649075 0.31971049 0.82647995 -409.56627 0 163500 -409.56627 -409.56627 0.072302661 0.089617682 -0.096957825 0.22424813 -409.56627 0 163600 -409.56627 -409.56627 0.020894353 0.025076639 0.024403102 0.013203319 -409.56627 0 163700 -409.56627 -409.56627 8.7843531e-07 1.2572596e-06 5.1483264e-06 -3.77028e-06 -409.56627 0 163800 -409.56627 -409.56627 -4.6538759e-08 -4.9611071e-08 -5.0404445e-08 -3.9600762e-08 -409.56627 0 163846 -409.56627 -409.56627 -4.6171799e-09 -1.3676013e-09 -7.068526e-09 -5.4154125e-09 -409.56627 0 Loop time of 0.819465 on 1 procs for 627 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.566067433 -409.566274071 -409.566274071 Force two-norm initial, final = 0.201492 8.04427e-12 Force max component initial, final = 0.183051 6.06366e-12 Final line search alpha, max atom move = 1 6.06366e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67351 | 0.67351 | 0.67351 | 0.0 | 82.19 Neigh | 0.010891 | 0.010891 | 0.010891 | 0.0 | 1.33 Comm | 0.014272 | 0.014272 | 0.014272 | 0.0 | 1.74 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.07 Other | | 0.1201 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163846 -409.56572 -409.56572 1.9899536 0.56021073 -2.1349221 7.5445722 -409.56572 0 163900 -409.56573 -409.56573 2.6597824 1.8842337 3.6355078 2.4596056 -409.56573 0 164000 -409.56573 -409.56573 1.067002 1.6102291 -0.069581126 1.6603579 -409.56573 0 164100 -409.56573 -409.56573 0.11535212 0.16114703 -0.026038749 0.21094808 -409.56573 0 164200 -409.56573 -409.56573 -0.1816179 -0.19315583 -0.17514764 -0.17655024 -409.56573 0 164300 -409.56573 -409.56573 -0.00081513927 -0.00034223451 -0.00083377614 -0.0012694071 -409.56573 0 164400 -409.56573 -409.56573 8.7574717e-08 8.7822203e-08 9.0295786e-08 8.4606163e-08 -409.56573 0 164415 -409.56573 -409.56573 -5.4657268e-08 1.5299563e-08 2.2769527e-08 -2.0204089e-07 -409.56573 0 Loop time of 0.48915 on 1 procs for 569 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.565719284 -409.565729122 -409.565729122 Force two-norm initial, final = 0.0137921 1.7924e-10 Force max component initial, final = 0.0064719 1.73315e-10 Final line search alpha, max atom move = 1 1.73315e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40473 | 0.40473 | 0.40473 | 0.0 | 82.74 Neigh | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.39 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 5.65 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.10 Other | | 0.05432 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164415 -409.57839 -409.57839 -89.92778 -70.009894 -6.0884339 -193.68501 -409.57839 0 164500 -409.57856 -409.57856 -2.1172113 0.095049756 -5.8045628 -0.6421209 -409.57856 0 164600 -409.57857 -409.57857 -0.41518574 0.81313385 -1.304614 -0.75407707 -409.57857 0 164700 -409.57857 -409.57857 -0.35122973 -0.13003134 -0.082984517 -0.84067333 -409.57857 0 164800 -409.57857 -409.57857 0.041526775 0.20455232 -0.39487218 0.31490018 -409.57857 0 164900 -409.57857 -409.57857 0.083565206 0.13666904 0.046116595 0.067909983 -409.57857 0 165000 -409.57857 -409.57857 3.2471798e-05 1.5734917e-05 -2.546409e-05 0.00010714457 -409.57857 0 165100 -409.57857 -409.57857 1.0141072e-06 1.7321852e-06 2.6228253e-06 -1.3126888e-06 -409.57857 0 165200 -409.57857 -409.57857 -1.9175603e-08 -1.599521e-08 -1.9687083e-08 -2.1844515e-08 -409.57857 0 165300 -409.57857 -409.57857 1.7612501e-09 -9.4738121e-09 2.5661903e-09 1.2191372e-08 -409.57857 0 165395 -409.57857 -409.57857 -1.3414499e-09 -3.1411945e-09 1.1003298e-09 -1.9834848e-09 -409.57857 0 Loop time of 0.78711 on 1 procs for 980 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.578391296 -409.578565534 -409.578565534 Force two-norm initial, final = 0.183751 3.86915e-12 Force max component initial, final = 0.166148 2.69446e-12 Final line search alpha, max atom move = 1 2.69446e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68261 | 0.68261 | 0.68261 | 0.0 | 86.72 Neigh | 0.0074759 | 0.0074759 | 0.0074759 | 0.0 | 0.95 Comm | 0.022569 | 0.022569 | 0.022569 | 0.0 | 2.87 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.12 Other | | 0.07331 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165395 -409.60499 -409.60499 -48.950936 90.836157 62.51275 -300.20171 -409.60499 0 165400 -409.60527 -409.60527 -27.112118 1.8090442 44.41464 -127.56004 -409.60527 0 165500 -409.6054 -409.6054 2.1435722 2.2726903 -1.1379322 5.2959583 -409.6054 0 165600 -409.6054 -409.6054 -0.50075287 -1.3315178 0.28145311 -0.45219389 -409.6054 0 165700 -409.6054 -409.6054 -0.24283692 0.29101987 -0.60853667 -0.41099396 -409.6054 0 165800 -409.6054 -409.6054 0.060051931 0.00050701726 0.070974371 0.10867441 -409.6054 0 165900 -409.6054 -409.6054 0.012241305 0.017354659 0.011903574 0.0074656812 -409.6054 0 166000 -409.6054 -409.6054 6.1014543e-06 2.8329129e-05 4.2932072e-05 -5.2956838e-05 -409.6054 0 166100 -409.6054 -409.6054 -3.289462e-08 -1.3318753e-07 7.9911207e-08 -4.540754e-08 -409.6054 0 166200 -409.6054 -409.6054 2.9985715e-10 1.7514996e-09 -1.410408e-09 5.5847981e-10 -409.6054 0 166212 -409.6054 -409.6054 -2.9170693e-09 1.6907178e-09 1.1433095e-10 -1.0556257e-08 -409.6054 0 Loop time of 0.627837 on 1 procs for 817 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604991319 -409.605400616 -409.605400616 Force two-norm initial, final = 0.284769 9.28179e-12 Force max component initial, final = 0.257498 9.05525e-12 Final line search alpha, max atom move = 1 9.05525e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51172 | 0.51172 | 0.51172 | 0.0 | 81.50 Neigh | 0.021355 | 0.021355 | 0.021355 | 0.0 | 3.40 Comm | 0.022288 | 0.022288 | 0.022288 | 0.0 | 3.55 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.14 Other | | 0.07138 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166212 -409.64439 -409.64439 -136.33421 93.514389 -13.982202 -488.53483 -409.64439 0 166300 -409.64546 -409.64546 -4.3862065 -1.2692373 -7.1230437 -4.7663384 -409.64546 0 166400 -409.64548 -409.64548 -0.17382844 -0.23188632 0.034775064 -0.32437407 -409.64548 0 166500 -409.64548 -409.64548 -0.30193246 -1.429167 0.43887265 0.084496962 -409.64548 0 166600 -409.64548 -409.64548 -0.042818241 0.15506375 -0.16555852 -0.11795996 -409.64548 0 166700 -409.64548 -409.64548 -0.04842224 0.090130946 0.043749341 -0.27914701 -409.64548 0 166800 -409.64548 -409.64548 -0.05350249 -0.041714404 0.026457425 -0.14525049 -409.64548 0 166900 -409.64548 -409.64548 -0.029478998 -0.051092716 -0.044652246 0.0073079687 -409.64548 0 167000 -409.64548 -409.64548 0.0020388736 0.0023977769 0.0079425644 -0.0042237205 -409.64548 0 167100 -409.64548 -409.64548 -1.8219295e-05 -4.2541673e-05 1.3551079e-05 -2.5667292e-05 -409.64548 0 167200 -409.64548 -409.64548 4.450549e-08 5.1631228e-08 5.3284324e-08 2.8600917e-08 -409.64548 0 167206 -409.64548 -409.64548 1.4206654e-07 5.994461e-08 2.6254816e-07 1.0370685e-07 -409.64548 0 Loop time of 0.81583 on 1 procs for 994 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.644394449 -409.645477025 -409.645477025 Force two-norm initial, final = 0.444443 2.49485e-10 Force max component initial, final = 0.419011 2.25155e-10 Final line search alpha, max atom move = 1 2.25155e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65483 | 0.65483 | 0.65483 | 0.0 | 80.27 Neigh | 0.041232 | 0.041232 | 0.041232 | 0.0 | 5.05 Comm | 0.028558 | 0.028558 | 0.028558 | 0.0 | 3.50 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.14 Other | | 0.08989 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167206 -409.69613 -409.69613 -175.52632 122.88655 -12.590397 -636.87512 -409.69613 0 167300 -409.69799 -409.69799 2.9329236 3.5279342 0.84957011 4.4212666 -409.69799 0 167400 -409.698 -409.698 1.3176554 2.3830132 1.453244 0.11670898 -409.698 0 167500 -409.698 -409.698 0.0024685551 0.0047477689 0.0041269091 -0.0014690128 -409.698 0 167549 -409.698 -409.698 -0.029626834 -0.031842131 -0.025444753 -0.03159362 -409.698 0 Loop time of 0.307569 on 1 procs for 343 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.696133706 -409.697995832 -409.697995832 Force two-norm initial, final = 0.579507 4.42856e-05 Force max component initial, final = 0.546156 2.72981e-05 Final line search alpha, max atom move = 1 2.72981e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25221 | 0.25221 | 0.25221 | 0.0 | 82.00 Neigh | 0.016142 | 0.016142 | 0.016142 | 0.0 | 5.25 Comm | 0.009752 | 0.009752 | 0.009752 | 0.0 | 3.17 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.12 Other | | 0.02899 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167549 -409.75973 -409.75973 -211.46042 147.02805 -8.6147079 -772.79462 -409.75973 0 167600 -409.76246 -409.76246 13.516316 15.18656 13.877031 11.485358 -409.76246 0 167700 -409.76252 -409.76252 2.6921397 2.7167954 1.3483797 4.0112441 -409.76252 0 167800 -409.76252 -409.76252 -1.3522315 -1.2184028 -1.2917857 -1.546506 -409.76252 0 167900 -409.76252 -409.76252 0.18225589 0.28738166 0.22162632 0.037759688 -409.76252 0 168000 -409.76252 -409.76252 -4.4157377e-05 0.0033604775 -0.0099094629 0.0064165133 -409.76252 0 168100 -409.76252 -409.76252 -8.8363454e-07 9.7378429e-06 -1.3095656e-05 7.0690964e-07 -409.76252 0 168200 -409.76252 -409.76252 -3.4531922e-08 -1.5094672e-06 1.5161631e-06 -1.1029169e-07 -409.76252 0 168300 -409.76252 -409.76252 -1.1116069e-08 -4.2326341e-10 -2.9091999e-08 -3.8329434e-09 -409.76252 0 168400 -409.76252 -409.76252 5.7306009e-10 7.6727675e-10 4.6583503e-10 4.8606849e-10 -409.76252 0 168433 -409.76252 -409.76252 1.3068842e-09 2.5594456e-09 1.4316013e-10 1.218047e-09 -409.76252 0 Loop time of 0.884622 on 1 procs for 884 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.759730391 -409.762517132 -409.762517132 Force two-norm initial, final = 0.703009 2.69459e-12 Force max component initial, final = 0.662583 2.19362e-12 Final line search alpha, max atom move = 1 2.19362e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69496 | 0.69496 | 0.69496 | 0.0 | 78.56 Neigh | 0.062104 | 0.062104 | 0.062104 | 0.0 | 7.02 Comm | 0.03487 | 0.03487 | 0.03487 | 0.0 | 3.94 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.11 Other | | 0.09155 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168433 -409.83476 -409.83476 -290.3353 148.76283 -96.863956 -922.90477 -409.83476 0 168500 -409.83872 -409.83872 -9.016085 -7.7749286 -1.0364365 -18.23689 -409.83872 0 168600 -409.83882 -409.83882 -1.6055873 -0.78987002 -2.2718856 -1.7550062 -409.83882 0 168700 -409.83882 -409.83882 1.4074368 0.41340035 2.9603269 0.848583 -409.83882 0 168800 -409.83882 -409.83882 0.0036679023 0.006148733 0.0023393278 0.0025156461 -409.83882 0 168836 -409.83882 -409.83882 0.0030438025 0.0029052844 0.0031816063 0.0030445169 -409.83882 0 Loop time of 0.532365 on 1 procs for 403 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.834764078 -409.838819297 -409.838819297 Force two-norm initial, final = 0.840268 4.8913e-06 Force max component initial, final = 0.791098 2.72663e-06 Final line search alpha, max atom move = 1 2.72663e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3805 | 0.3805 | 0.3805 | 0.0 | 71.47 Neigh | 0.048119 | 0.048119 | 0.048119 | 0.0 | 9.04 Comm | 0.027584 | 0.027584 | 0.027584 | 0.0 | 5.18 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.08 Other | | 0.07568 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168836 -409.92127 -409.92127 -318.77834 144.58204 3.5637233 -1104.4808 -409.92127 0 168900 -409.92657 -409.92657 -24.824854 7.2463094 -4.2687358 -77.452134 -409.92657 0 169000 -409.92666 -409.92666 2.0590601 0.78001034 0.019320286 5.3778497 -409.92666 0 169100 -409.92666 -409.92666 2.990969 4.8515449 6.6117475 -2.4903856 -409.92666 0 169200 -409.92666 -409.92666 -0.68442959 -0.30971262 -0.82318979 -0.92038636 -409.92666 0 169300 -409.92666 -409.92666 -0.17907909 -0.20567644 -0.16333367 -0.16822716 -409.92666 0 169400 -409.92666 -409.92666 -0.049215769 -0.019372367 -0.027536108 -0.10073883 -409.92666 0 169500 -409.92666 -409.92666 -0.025518445 0.00091641068 -0.00099711683 -0.076474628 -409.92666 0 169600 -409.92666 -409.92666 0.00015898218 -0.0013393992 -0.00077767094 0.0025940167 -409.92666 0 169700 -409.92666 -409.92666 -0.00030713865 0.00062474682 -0.0021997999 0.00065363717 -409.92666 0 169800 -409.92666 -409.92666 -0.00033862439 -0.0010643383 -0.00012472339 0.00017318851 -409.92666 0 169900 -409.92666 -409.92666 5.031074e-07 0.00014920247 0.00018057175 -0.00032826489 -409.92666 0 170000 -409.92666 -409.92666 9.2475482e-09 -1.4205394e-07 -1.1353959e-07 2.8333617e-07 -409.92666 0 170100 -409.92666 -409.92666 6.8001055e-09 -1.2335328e-09 2.0084461e-08 1.5493884e-09 -409.92666 0 170158 -409.92666 -409.92666 3.0999783e-10 1.9718347e-10 4.4726134e-10 2.8554869e-10 -409.92666 0 Loop time of 1.07635 on 1 procs for 1322 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921265868 -409.926662178 -409.926662178 Force two-norm initial, final = 0.991423 1.11996e-12 Force max component initial, final = 0.946454 3.83147e-13 Final line search alpha, max atom move = 1 3.83147e-13 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89768 | 0.89768 | 0.89768 | 0.0 | 83.40 Neigh | 0.02392 | 0.02392 | 0.02392 | 0.0 | 2.22 Comm | 0.032844 | 0.032844 | 0.032844 | 0.0 | 3.05 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.13 Other | | 0.1203 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170158 -410.01869 -410.01869 -377.62024 79.873956 -1.433728 -1211.301 -410.01869 0 170200 -410.0249 -410.0249 -18.804214 -26.52713 -20.914705 -8.9708075 -410.0249 0 170300 -410.02525 -410.02525 6.9113761 9.704001 13.6114 -2.5812726 -410.02525 0 170400 -410.02525 -410.02525 1.200028 2.0792057 0.91955246 0.60132579 -410.02525 0 170500 -410.02525 -410.02525 0.98038784 1.7053858 0.4533982 0.7823795 -410.02525 0 170600 -410.02526 -410.02526 1.1015832 1.6243704 2.1467001 -0.46632075 -410.02526 0 170700 -410.02526 -410.02526 -0.074336018 0.28857895 -0.19017982 -0.32140718 -410.02526 0 170800 -410.02526 -410.02526 -0.068511707 -0.085374488 -0.11130471 -0.0088559214 -410.02526 0 170900 -410.02526 -410.02526 -0.15025437 -0.16651405 -0.13015858 -0.15409049 -410.02526 0 170925 -410.02526 -410.02526 -0.00018903457 -0.0012880428 -0.00088030771 0.0016012468 -410.02526 0 Loop time of 0.654615 on 1 procs for 767 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.018685834 -410.025255124 -410.025255124 Force two-norm initial, final = 1.08152 4.50441e-06 Force max component initial, final = 1.03764 1.37192e-06 Final line search alpha, max atom move = 1 1.37192e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5245 | 0.5245 | 0.5245 | 0.0 | 80.12 Neigh | 0.032532 | 0.032532 | 0.032532 | 0.0 | 4.97 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 3.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.12 Other | | 0.07637 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170925 -410.12277 -410.12277 -312.15348 143.16469 44.651214 -1124.2763 -410.12277 0 171000 -410.12899 -410.12899 5.1471072 6.8687133 31.467427 -22.894819 -410.12899 0 171100 -410.12904 -410.12904 -0.68261168 0.063232452 -2.4818401 0.37077261 -410.12904 0 171200 -410.12905 -410.12905 -0.7741483 -0.2401439 -1.2896615 -0.79263954 -410.12905 0 171300 -410.12905 -410.12905 0.00021528679 -0.0017351749 -0.0015825413 0.0039635765 -410.12905 0 171400 -410.12905 -410.12905 -3.4548658e-06 -0.00014241198 0.00017433056 -4.2283179e-05 -410.12905 0 171500 -410.12905 -410.12905 6.4896313e-08 8.6037237e-09 1.2644122e-07 5.9643993e-08 -410.12905 0 171600 -410.12905 -410.12905 -4.7590211e-09 -2.16935e-08 1.368729e-08 -6.2708536e-09 -410.12905 0 171631 -410.12905 -410.12905 -1.8565936e-09 -2.712494e-09 -1.1750069e-10 -2.739786e-09 -410.12905 0 Loop time of 0.973084 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1227704 -410.12904619 -410.12904619 Force two-norm initial, final = 1.01602 3.70223e-12 Force max component initial, final = 0.962732 2.34665e-12 Final line search alpha, max atom move = 1 2.34665e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78908 | 0.78908 | 0.78908 | 0.0 | 81.09 Neigh | 0.053154 | 0.053154 | 0.053154 | 0.0 | 5.46 Comm | 0.029978 | 0.029978 | 0.029978 | 0.0 | 3.08 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.07 Other | | 0.1 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171631 -410.22673 -410.22673 -289.22725 99.034082 53.87055 -1020.5864 -410.22673 0 171700 -410.23285 -410.23285 -3.9832385 -16.615235 0.26768392 4.3978353 -410.23285 0 171800 -410.23292 -410.23292 7.5032888 -0.39935402 8.5543048 14.354916 -410.23292 0 171900 -410.23292 -410.23292 1.513761 1.2786625 1.9552041 1.3074164 -410.23292 0 172000 -410.23292 -410.23292 -0.32784702 -0.57456941 0.081475181 -0.49044683 -410.23292 0 172100 -410.23292 -410.23292 0.0096819016 0.009106474 0.038860236 -0.018921005 -410.23292 0 172200 -410.23292 -410.23292 0.00019184927 0.0010070196 -0.0001305754 -0.00030089641 -410.23292 0 172300 -410.23292 -410.23292 7.6352519e-06 3.6110626e-06 8.8930959e-06 1.0401597e-05 -410.23292 0 172400 -410.23292 -410.23292 1.545229e-08 8.6874899e-09 1.6778004e-09 3.5991578e-08 -410.23292 0 172500 -410.23292 -410.23292 -1.7579199e-08 -3.8311809e-08 -1.8008337e-08 3.5825498e-09 -410.23292 0 172515 -410.23292 -410.23292 -6.3932867e-09 -2.5709284e-09 -4.4913428e-09 -1.2117589e-08 -410.23292 0 Loop time of 1.21629 on 1 procs for 884 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.226726448 -410.232917669 -410.232917669 Force two-norm initial, final = 0.926893 1.24515e-11 Force max component initial, final = 0.873671 1.03757e-11 Final line search alpha, max atom move = 1 1.03757e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 82.24 Neigh | 0.071146 | 0.071146 | 0.071146 | 0.0 | 5.85 Comm | 0.033942 | 0.033942 | 0.033942 | 0.0 | 2.79 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.07 Other | | 0.1099 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172515 -410.32687 -410.32687 -272.93224 40.064641 94.748188 -953.60954 -410.32687 0 172600 -410.332 -410.332 -11.847153 -10.192135 -4.7831062 -20.566217 -410.332 0 172700 -410.33201 -410.33201 -5.9827178 -6.5913365 -2.696668 -8.660149 -410.33201 0 172800 -410.33202 -410.33202 -2.4931422 -1.1522067 -1.9722367 -4.3549832 -410.33202 0 172900 -410.33202 -410.33202 2.6984577 3.508264 0.30037151 4.2867374 -410.33202 0 173000 -410.33202 -410.33202 1.3101945 1.9665526 1.0607884 0.90324263 -410.33202 0 173100 -410.33202 -410.33202 0.51608782 -0.021162261 0.81995473 0.74947099 -410.33202 0 173200 -410.33202 -410.33202 0.46479735 0.47590851 0.30473779 0.61374573 -410.33202 0 173235 -410.33202 -410.33202 0.11903645 0.14827267 -0.075713906 0.28455058 -410.33202 0 Loop time of 1.02142 on 1 procs for 720 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326872394 -410.332018655 -410.332018655 Force two-norm initial, final = 0.866658 0.000301879 Force max component initial, final = 0.816085 0.00024357 Final line search alpha, max atom move = 1 0.00024357 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82932 | 0.82932 | 0.82932 | 0.0 | 81.19 Neigh | 0.05296 | 0.05296 | 0.05296 | 0.0 | 5.18 Comm | 0.055682 | 0.055682 | 0.055682 | 0.0 | 5.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.07 Other | | 0.0826 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173235 -410.41506 -410.41506 -209.97034 -0.56237476 162.77317 -792.12181 -410.41506 0 173300 -410.41882 -410.41882 56.42149 68.020274 28.073761 73.170434 -410.41882 0 173400 -410.41893 -410.41893 -2.1320866 0.090817962 -5.0695716 -1.4175061 -410.41893 0 173500 -410.41893 -410.41893 -1.0086831 -2.9242183 1.1895851 -1.2914161 -410.41893 0 173600 -410.41893 -410.41893 0.97647213 1.1729628 0.75650721 0.99994641 -410.41893 0 173700 -410.41893 -410.41893 0.0018528474 -0.0054684272 -0.0058688883 0.016895858 -410.41893 0 173800 -410.41893 -410.41893 0.00038128363 0.00059840116 0.00076850192 -0.00022305218 -410.41893 0 173900 -410.41893 -410.41893 -4.3180834e-05 3.0168374e-05 -6.4193471e-05 -9.5517403e-05 -410.41893 0 174000 -410.41893 -410.41893 2.8622646e-08 -2.7562852e-09 4.9446644e-08 3.9177579e-08 -410.41893 0 174078 -410.41893 -410.41893 9.3896042e-09 1.1631121e-08 3.7356191e-09 1.2802072e-08 -410.41893 0 Loop time of 0.910902 on 1 procs for 843 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415056104 -410.418929087 -410.418929087 Force two-norm initial, final = 0.731432 1.74743e-11 Force max component initial, final = 0.677721 1.09558e-11 Final line search alpha, max atom move = 1 1.09558e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67339 | 0.67339 | 0.67339 | 0.0 | 73.93 Neigh | 0.050548 | 0.050548 | 0.050548 | 0.0 | 5.55 Comm | 0.072299 | 0.072299 | 0.072299 | 0.0 | 7.94 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.1137 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174078 -410.48481 -410.48481 -151.15656 -83.60108 215.86515 -585.73375 -410.48481 0 174100 -410.48678 -410.48678 33.963626 30.998251 20.830164 50.062463 -410.48678 0 174200 -410.48696 -410.48696 -3.7734167 -1.6999024 0.79149527 -10.411843 -410.48696 0 174300 -410.48696 -410.48696 1.7610828 4.3300787 0.11015554 0.84301405 -410.48696 0 174400 -410.48696 -410.48696 0.03296739 0.020530803 -0.00095814225 0.079329509 -410.48696 0 174500 -410.48696 -410.48696 0.017520693 -0.01865383 0.18167638 -0.11046047 -410.48696 0 174600 -410.48696 -410.48696 0.0049319718 0.0053722135 0.004954263 0.0044694387 -410.48696 0 174700 -410.48696 -410.48696 0.00013413498 0.00045274071 -0.0010563519 0.0010060161 -410.48696 0 174770 -410.48696 -410.48696 2.7600795e-05 8.240795e-05 3.8259904e-05 -3.786547e-05 -410.48696 0 Loop time of 0.623538 on 1 procs for 692 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484809702 -410.486963946 -410.486963946 Force two-norm initial, final = 0.569236 1.04023e-07 Force max component initial, final = 0.50103 7.04811e-08 Final line search alpha, max atom move = 1 7.04811e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51636 | 0.51636 | 0.51636 | 0.0 | 82.81 Neigh | 0.031135 | 0.031135 | 0.031135 | 0.0 | 4.99 Comm | 0.016641 | 0.016641 | 0.016641 | 0.0 | 2.67 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.11 Other | | 0.05858 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174770 -410.53011 -410.53011 -130.18176 -210.85043 265.1922 -444.88705 -410.53011 0 174800 -410.53113 -410.53113 28.02992 -35.641433 24.250513 95.48068 -410.53113 0 174900 -410.5312 -410.5312 5.3868991 2.6635446 -0.15198472 13.649137 -410.5312 0 175000 -410.53121 -410.53121 2.6654042 3.6446538 2.303072 2.0484869 -410.53121 0 175100 -410.53121 -410.53121 0.36811327 0.38114467 1.1013968 -0.37820163 -410.53121 0 175200 -410.53121 -410.53121 0.18860741 0.32605919 0.017534098 0.22222893 -410.53121 0 175300 -410.53121 -410.53121 0.0015090951 -0.0021598148 0.0028332529 0.0038538471 -410.53121 0 175383 -410.53121 -410.53121 -0.0016878229 -0.00089145966 -0.0020356154 -0.0021363937 -410.53121 0 Loop time of 0.90222 on 1 procs for 613 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530112694 -410.531210706 -410.531210706 Force two-norm initial, final = 0.494342 5.02196e-06 Force max component initial, final = 0.380504 1.82746e-06 Final line search alpha, max atom move = 1 1.82746e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68334 | 0.68334 | 0.68334 | 0.0 | 75.74 Neigh | 0.069946 | 0.069946 | 0.069946 | 0.0 | 7.75 Comm | 0.059787 | 0.059787 | 0.059787 | 0.0 | 6.63 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.08 Other | | 0.08833 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175383 -410.54972 -410.54972 -56.288715 -289.17175 306.93558 -186.62998 -410.54972 0 175400 -410.54996 -410.54996 0.074794658 12.451498 -16.045338 3.818224 -410.54996 0 175500 -410.54999 -410.54999 0.31963711 2.2266718 4.7961811 -6.0639416 -410.54999 0 175600 -410.54999 -410.54999 0.33163969 0.78228438 -0.16626801 0.37890268 -410.54999 0 175700 -410.54999 -410.54999 0.12846923 0.17280873 0.069215688 0.14338328 -410.54999 0 175800 -410.54999 -410.54999 -0.00014895425 -0.015211162 0.0048250046 0.0099392944 -410.54999 0 175845 -410.54999 -410.54999 0.00050771686 0.0013850207 -0.000101586 0.00023971582 -410.54999 0 Loop time of 0.64147 on 1 procs for 462 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.549719013 -410.549989404 -410.549989404 Force two-norm initial, final = 0.398281 1.2521e-06 Force max component initial, final = 0.26249 1.18468e-06 Final line search alpha, max atom move = 1 1.18468e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5405 | 0.5405 | 0.5405 | 0.0 | 84.26 Neigh | 0.025118 | 0.025118 | 0.025118 | 0.0 | 3.92 Comm | 0.011492 | 0.011492 | 0.011492 | 0.0 | 1.79 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.07 Other | | 0.06381 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175845 -410.54524 -410.54524 12.993827 -346.2613 333.1798 52.062977 -410.54524 0 175900 -410.54536 -410.54536 -0.51006094 -2.4393313 1.6981217 -0.78897319 -410.54536 0 176000 -410.54536 -410.54536 -0.12878218 -0.59170991 -0.040285957 0.24564933 -410.54536 0 176100 -410.54536 -410.54536 -0.029341198 -0.018449715 -0.037258484 -0.032315396 -410.54536 0 176200 -410.54536 -410.54536 0.026270291 0.0078256213 0.046394023 0.024591227 -410.54536 0 176300 -410.54536 -410.54536 -2.3898607e-06 2.4939599e-05 1.628857e-05 -4.8397752e-05 -410.54536 0 176362 -410.54536 -410.54536 1.3841713e-06 1.4614147e-06 1.7139472e-06 9.7715191e-07 -410.54536 0 Loop time of 0.352783 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545237552 -410.545356497 -410.545356497 Force two-norm initial, final = 0.413972 2.12528e-09 Force max component initial, final = 0.296109 1.4653e-09 Final line search alpha, max atom move = 1 1.4653e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29678 | 0.29678 | 0.29678 | 0.0 | 84.13 Neigh | 0.0034022 | 0.0034022 | 0.0034022 | 0.0 | 0.96 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 3.42 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.14 Other | | 0.03994 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176362 -410.51519 -410.51519 90.307716 12.944997 -49.421176 307.39933 -410.51519 0 176400 -410.51565 -410.51565 -27.584941 -46.547603 -6.1092311 -30.09799 -410.51565 0 176500 -410.51567 -410.51567 -0.60376462 1.9094169 -2.7083046 -1.0124062 -410.51567 0 176600 -410.51568 -410.51568 -0.62069073 0.12930042 -2.3755072 0.38413463 -410.51568 0 176700 -410.51568 -410.51568 -0.64938299 -0.035632953 0.049864691 -1.9623807 -410.51568 0 176800 -410.51568 -410.51568 0.022984845 0.026491761 0.023387674 0.019075102 -410.51568 0 176900 -410.51568 -410.51568 0.0049068593 0.0020213215 0.0090743013 0.003624955 -410.51568 0 177000 -410.51568 -410.51568 0.0019115084 0.0010748951 0.0029579968 0.0017016332 -410.51568 0 177022 -410.51568 -410.51568 0.00052875697 0.00088019025 0.0003929771 0.00031310356 -410.51568 0 Loop time of 0.665655 on 1 procs for 660 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.5151947 -410.515675932 -410.515675932 Force two-norm initial, final = 0.280049 8.81992e-07 Force max component initial, final = 0.262878 7.52775e-07 Final line search alpha, max atom move = 1 7.52775e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53508 | 0.53508 | 0.53508 | 0.0 | 80.38 Neigh | 0.016306 | 0.016306 | 0.016306 | 0.0 | 2.45 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 2.62 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.10 Other | | 0.096 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177022 -410.48644 -410.48644 86.056381 -363.03238 316.12558 305.07593 -410.48644 0 177100 -410.48699 -410.48699 4.8681545 -21.488219 31.412432 4.6802501 -410.48699 0 177200 -410.487 -410.487 0.057560425 0.93341001 -0.13917223 -0.62155651 -410.487 0 177300 -410.487 -410.487 -0.087908539 -0.0038545159 -0.10858115 -0.15128995 -410.487 0 177400 -410.487 -410.487 -0.00019879609 0.00088004826 -0.00068831411 -0.00078812242 -410.487 0 177500 -410.487 -410.487 -3.8908162e-08 -9.560248e-07 -9.8811993e-07 1.8274202e-06 -410.487 0 177514 -410.487 -410.487 -2.445074e-07 1.5299238e-06 -1.6933255e-06 -5.701205e-07 -410.487 0 Loop time of 0.432005 on 1 procs for 492 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.486439999 -410.486999367 -410.486999367 Force two-norm initial, final = 0.494975 2.47726e-09 Force max component initial, final = 0.310475 1.44792e-09 Final line search alpha, max atom move = 1 1.44792e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3701 | 0.3701 | 0.3701 | 0.0 | 85.67 Neigh | 0.013757 | 0.013757 | 0.013757 | 0.0 | 3.18 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 2.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.03587 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177514 -410.44645 -410.44645 90.184294 -367.83596 283.69709 354.69176 -410.44645 0 177600 -410.44737 -410.44737 -16.335358 -31.311178 -3.4282364 -14.26666 -410.44737 0 177700 -410.44738 -410.44738 -3.0013025 -2.7673256 -3.2413232 -2.9952588 -410.44738 0 177800 -410.44738 -410.44738 -0.74240017 -1.0687418 -0.81772605 -0.34073272 -410.44738 0 177900 -410.44738 -410.44738 0.028129658 0.01425557 0.1663779 -0.096244497 -410.44738 0 178000 -410.44738 -410.44738 0.020640808 0.015234997 0.029510805 0.017176622 -410.44738 0 178100 -410.44738 -410.44738 0.0099099661 0.006694356 0.03287745 -0.0098419076 -410.44738 0 178200 -410.44738 -410.44738 6.8328396e-05 0.00028207617 -6.4559029e-05 -1.2531953e-05 -410.44738 0 178272 -410.44738 -410.44738 3.8825653e-06 2.1996282e-06 3.5459016e-06 5.902166e-06 -410.44738 0 Loop time of 0.706251 on 1 procs for 758 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446446155 -410.447382185 -410.447382185 Force two-norm initial, final = 0.512417 6.34687e-09 Force max component initial, final = 0.314603 5.04742e-09 Final line search alpha, max atom move = 1 5.04742e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57053 | 0.57053 | 0.57053 | 0.0 | 80.78 Neigh | 0.041198 | 0.041198 | 0.041198 | 0.0 | 5.83 Comm | 0.019807 | 0.019807 | 0.019807 | 0.0 | 2.80 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.11 Other | | 0.0738 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178272 -410.40231 -410.40231 92.563515 -343.34868 246.99166 374.04756 -410.40231 0 178300 -410.40319 -410.40319 -4.638236 29.90067 -15.357295 -28.458083 -410.40319 0 178400 -410.40323 -410.40323 -4.386559 -0.6415624 0.31694467 -12.835059 -410.40323 0 178500 -410.40323 -410.40323 -0.075926638 -0.21493357 0.41168774 -0.42453408 -410.40323 0 178600 -410.40323 -410.40323 -0.028012575 -0.1749655 0.16339494 -0.072467167 -410.40323 0 178700 -410.40323 -410.40323 0.12878644 0.25435944 0.12839606 0.0036038421 -410.40323 0 178800 -410.40323 -410.40323 0.0020609462 0.0024371083 0.0015907343 0.0021549961 -410.40323 0 178900 -410.40323 -410.40323 7.7204018e-06 1.0395188e-05 -1.0189796e-05 2.2955813e-05 -410.40323 0 178927 -410.40323 -410.40323 -3.4594977e-05 -4.3853752e-05 -2.3285982e-05 -3.6645197e-05 -410.40323 0 Loop time of 0.730782 on 1 procs for 655 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402307338 -410.403232023 -410.403232023 Force two-norm initial, final = 0.498563 5.30926e-08 Force max component initial, final = 0.319945 3.75237e-08 Final line search alpha, max atom move = 1 3.75237e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59448 | 0.59448 | 0.59448 | 0.0 | 81.35 Neigh | 0.015772 | 0.015772 | 0.015772 | 0.0 | 2.16 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 2.26 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.10 Other | | 0.1032 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178927 -410.35901 -410.35901 91.988609 -298.97174 208.83069 366.10687 -410.35901 0 179000 -410.35996 -410.35996 -2.6088965 -0.89249199 -2.0333538 -4.9008438 -410.35996 0 179100 -410.35998 -410.35998 0.80273644 0.5639686 0.54648898 1.2977517 -410.35998 0 179200 -410.35998 -410.35998 -0.018555192 -0.2575549 0.11797067 0.083918648 -410.35998 0 179300 -410.35998 -410.35998 0.80624844 1.243869 1.2728218 -0.097945501 -410.35998 0 179400 -410.35998 -410.35998 0.19185857 0.15366185 0.32815885 0.093755016 -410.35998 0 179500 -410.35998 -410.35998 0.017849887 0.051516875 0.021572856 -0.019540069 -410.35998 0 179600 -410.35998 -410.35998 0.0083633602 0.0028542414 0.018936068 0.0032997709 -410.35998 0 179700 -410.35998 -410.35998 3.8455067e-07 -1.5693439e-05 -1.5214972e-05 3.2062063e-05 -410.35998 0 179800 -410.35998 -410.35998 -4.065252e-08 -3.4318463e-08 -6.2909233e-08 -2.4729862e-08 -410.35998 0 179824 -410.35998 -410.35998 -5.6083155e-09 -7.3644466e-09 -2.0321445e-09 -7.4283554e-09 -410.35998 0 Loop time of 0.83466 on 1 procs for 897 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359012729 -410.35998162 -410.35998162 Force two-norm initial, final = 0.458334 1.19593e-11 Force max component initial, final = 0.313175 6.35363e-12 Final line search alpha, max atom move = 1 6.35363e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70766 | 0.70766 | 0.70766 | 0.0 | 84.78 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 2.07 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 2.72 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.12 Other | | 0.08577 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179824 -410.32119 -410.32119 73.124863 -245.94876 159.98489 305.33846 -410.32119 0 179900 -410.32181 -410.32181 2.2243876 3.3388783 -3.4077715 6.7420561 -410.32181 0 180000 -410.32182 -410.32182 -2.3368509 -1.3990525 1.5653201 -7.1768202 -410.32182 0 180100 -410.32182 -410.32182 -0.14102688 -0.084303355 -0.064076111 -0.27470117 -410.32182 0 180198 -410.32182 -410.32182 -0.011119936 -0.070481548 0.023791502 0.013330239 -410.32182 0 Loop time of 0.284329 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321190359 -410.321815826 -410.321815826 Force two-norm initial, final = 0.376848 7.52368e-05 Force max component initial, final = 0.261222 6.03124e-05 Final line search alpha, max atom move = 1 6.03124e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22931 | 0.22931 | 0.22931 | 0.0 | 80.65 Neigh | 0.013298 | 0.013298 | 0.013298 | 0.0 | 4.68 Comm | 0.0099957 | 0.0099957 | 0.0099957 | 0.0 | 3.52 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.14 Other | | 0.03126 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180198 -410.29211 -410.29211 141.74894 -73.692668 153.07558 345.86391 -410.29211 0 180200 -410.29215 -410.29215 -5.8042081 30.933941 14.842227 -63.188792 -410.29215 0 180300 -410.29267 -410.29267 10.184249 12.283518 2.23323 16.035998 -410.29267 0 180400 -410.29267 -410.29267 0.58117914 -1.0438715 0.92789101 1.859518 -410.29267 0 180500 -410.29267 -410.29267 -0.24160819 -0.2352203 -0.058631351 -0.43097293 -410.29267 0 180600 -410.29267 -410.29267 -0.3880115 -0.31226194 -0.1621039 -0.68966867 -410.29267 0 180700 -410.29267 -410.29267 -0.00045399387 -0.001293392 -0.0024288327 0.0023602431 -410.29267 0 180800 -410.29267 -410.29267 -3.7267568e-06 -3.4648783e-06 -2.0945496e-06 -5.6208424e-06 -410.29267 0 180900 -410.29267 -410.29267 -1.0098465e-09 9.114013e-09 8.6151494e-09 -2.0758702e-08 -410.29267 0 180955 -410.29267 -410.29267 2.4776837e-08 3.375896e-08 2.4153317e-08 1.6418236e-08 -410.29267 0 Loop time of 1.08504 on 1 procs for 757 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.292109451 -410.292673601 -410.292673601 Force two-norm initial, final = 0.342692 3.83986e-11 Force max component initial, final = 0.29591 2.88885e-11 Final line search alpha, max atom move = 1 2.88885e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93405 | 0.93405 | 0.93405 | 0.0 | 86.08 Neigh | 0.022072 | 0.022072 | 0.022072 | 0.0 | 2.03 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 1.71 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.07 Other | | 0.1095 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180955 -410.27365 -410.27365 82.733235 -53.926696 86.928966 215.19743 -410.27365 0 181000 -410.27386 -410.27386 -4.0859057 -18.157856 -3.8595756 9.759715 -410.27386 0 181100 -410.27387 -410.27387 4.9293539 7.7047789 3.8523382 3.2309447 -410.27387 0 181200 -410.27387 -410.27387 -0.24157065 0.34632651 -0.12456473 -0.94647374 -410.27387 0 181300 -410.27387 -410.27387 -0.074482071 0.21434962 -0.21758703 -0.22020881 -410.27387 0 181400 -410.27387 -410.27387 0.0023743595 0.038803481 -0.039659412 0.0079790094 -410.27387 0 181483 -410.27387 -410.27387 -0.00010896099 -3.0743839e-05 -0.00034741146 5.1272322e-05 -410.27387 0 Loop time of 0.722622 on 1 procs for 528 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273648281 -410.273865903 -410.273865903 Force two-norm initial, final = 0.211888 4.03271e-07 Force max component initial, final = 0.184137 2.97281e-07 Final line search alpha, max atom move = 1 2.97281e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58586 | 0.58586 | 0.58586 | 0.0 | 81.07 Neigh | 0.010561 | 0.010561 | 0.010561 | 0.0 | 1.46 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 3.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.07 Other | | 0.1007 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181483 -410.26669 -410.26669 45.857699 12.730066 33.183091 91.659941 -410.26669 0 181500 -410.26673 -410.26673 5.4246229 2.3463662 3.2435993 10.683903 -410.26673 0 181600 -410.26674 -410.26674 0.4125175 -0.34860006 0.73443982 0.85171272 -410.26674 0 181700 -410.26674 -410.26674 0.72141482 0.026098716 -0.21119043 2.3493362 -410.26674 0 181800 -410.26674 -410.26674 0.29213738 0.49609674 0.29770161 0.082613797 -410.26674 0 181900 -410.26674 -410.26674 0.17026292 0.13649673 0.18163094 0.1926611 -410.26674 0 181988 -410.26674 -410.26674 -0.00034787231 -0.0038254769 0.0065227358 -0.0037408758 -410.26674 0 Loop time of 0.458256 on 1 procs for 505 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.266693904 -410.266741119 -410.266741119 Force two-norm initial, final = 0.0882102 9.32934e-06 Force max component initial, final = 0.0784354 5.58186e-06 Final line search alpha, max atom move = 1 5.58186e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37619 | 0.37619 | 0.37619 | 0.0 | 82.09 Neigh | 0.007298 | 0.007298 | 0.007298 | 0.0 | 1.59 Comm | 0.03946 | 0.03946 | 0.03946 | 0.0 | 8.61 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.10 Other | | 0.03476 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181988 -410.27062 -410.27062 -32.044063 -12.942141 -25.674697 -57.515352 -410.27062 0 182000 -410.27065 -410.27065 2.4983298 2.3549453 3.246309 1.893735 -410.27065 0 182100 -410.27065 -410.27065 -2.8318746 -1.4498294 -4.2670811 -2.7787134 -410.27065 0 182200 -410.27065 -410.27065 -0.023108695 -0.03399278 -0.025196248 -0.010137057 -410.27065 0 182229 -410.27065 -410.27065 0.018166875 0.010125482 0.014980311 0.029394833 -410.27065 0 Loop time of 0.273203 on 1 procs for 241 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270622451 -410.270653444 -410.270653444 Force two-norm initial, final = 0.0594743 6.59174e-05 Force max component initial, final = 0.0492189 2.51546e-05 Final line search alpha, max atom move = 1 2.51546e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24788 | 0.24788 | 0.24788 | 0.0 | 90.73 Neigh | 0.0031896 | 0.0031896 | 0.0031896 | 0.0 | 1.17 Comm | 0.0052459 | 0.0052459 | 0.0052459 | 0.0 | 1.92 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.09 Other | | 0.0166 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182229 -410.28605 -410.28605 -68.88529 49.984955 -78.002312 -178.63851 -410.28605 0 182300 -410.28622 -410.28622 -0.58160526 3.6057794 -3.6840093 -1.6665859 -410.28622 0 182400 -410.28622 -410.28622 0.11674382 -0.44988937 0.13021284 0.66990799 -410.28622 0 182500 -410.28622 -410.28622 0.024784035 0.026615069 0.05034735 -0.0026103126 -410.28622 0 182600 -410.28622 -410.28622 1.7520401e-06 8.6955302e-05 -0.00036907534 0.00028737616 -410.28622 0 182700 -410.28622 -410.28622 -1.1504622e-07 -9.3156545e-08 -3.2984988e-07 7.7867769e-08 -410.28622 0 182800 -410.28622 -410.28622 1.0710645e-08 5.1241599e-09 1.227647e-08 1.4731306e-08 -410.28622 0 182900 -410.28622 -410.28622 2.0834144e-10 -2.402049e-09 2.2245144e-09 8.0255894e-10 -410.28622 0 182931 -410.28622 -410.28622 -3.8999688e-10 9.7789596e-10 -2.7902281e-09 6.4234152e-10 -410.28622 0 Loop time of 0.460696 on 1 procs for 702 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286046031 -410.286220158 -410.286220158 Force two-norm initial, final = 0.180013 2.76293e-12 Force max component initial, final = 0.152867 2.3876e-12 Final line search alpha, max atom move = 1 2.3876e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38799 | 0.38799 | 0.38799 | 0.0 | 84.22 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 2.85 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 3.18 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.12 Other | | 0.0442 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182931 -410.3116 -410.3116 -99.454499 118.86554 -132.40247 -284.82657 -410.3116 0 183000 -410.31204 -410.31204 2.437889 1.9659652 2.4546048 2.893097 -410.31204 0 183100 -410.31205 -410.31205 0.0592066 0.24911646 0.24568346 -0.31718012 -410.31205 0 183200 -410.31205 -410.31205 -0.049283106 -0.15827614 -0.16363763 0.17406445 -410.31205 0 183300 -410.31205 -410.31205 0.021562061 -0.02375815 0.071266265 0.01717807 -410.31205 0 183342 -410.31205 -410.31205 0.019765127 0.015868879 0.023341243 0.020085258 -410.31205 0 Loop time of 0.287529 on 1 procs for 411 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311604835 -410.312049045 -410.312049045 Force two-norm initial, final = 0.299047 3.45573e-05 Force max component initial, final = 0.243721 1.99721e-05 Final line search alpha, max atom move = 1 1.99721e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23363 | 0.23363 | 0.23363 | 0.0 | 81.25 Neigh | 0.012682 | 0.012682 | 0.012682 | 0.0 | 4.41 Comm | 0.010036 | 0.010036 | 0.010036 | 0.0 | 3.49 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.14 Other | | 0.0307 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183342 -410.34619 -410.34619 -126.20688 173.11235 -181.23322 -370.49977 -410.34619 0 183400 -410.34693 -410.34693 5.7286642 6.5266629 4.6170516 6.0422781 -410.34693 0 183500 -410.34694 -410.34694 -0.15868739 -0.40540548 -0.16358141 0.092924708 -410.34694 0 183600 -410.34694 -410.34694 -0.12072331 -0.12954212 -0.1027773 -0.1298505 -410.34694 0 183700 -410.34694 -410.34694 2.4696361e-06 0.00019886064 -0.00026122413 6.9772391e-05 -410.34694 0 183800 -410.34694 -410.34694 -1.6764077e-09 3.1597318e-09 -7.8709208e-08 7.0520253e-08 -410.34694 0 183880 -410.34694 -410.34694 1.3556492e-09 -5.2310056e-10 2.3566655e-09 2.2333827e-09 -410.34694 0 Loop time of 0.33723 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346192917 -410.34693967 -410.34693967 Force two-norm initial, final = 0.397293 8.50422e-12 Force max component initial, final = 0.317004 2.01634e-12 Final line search alpha, max atom move = 1 2.01634e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27983 | 0.27983 | 0.27983 | 0.0 | 82.98 Neigh | 0.010289 | 0.010289 | 0.010289 | 0.0 | 3.05 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 3.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.15 Other | | 0.03497 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183880 -410.38584 -410.38584 -117.52489 274.98155 -218.56246 -408.99376 -410.38584 0 183900 -410.3867 -410.3867 -43.963986 -129.53804 -13.955456 11.601543 -410.3867 0 184000 -410.38678 -410.38678 -0.35401072 5.5962285 2.2509729 -8.9092336 -410.38678 0 184100 -410.38679 -410.38679 -0.024474316 -0.11402768 0.075039727 -0.034435 -410.38679 0 184200 -410.38679 -410.38679 -0.0077431675 0.031146628 -0.012920152 -0.041455979 -410.38679 0 184300 -410.38679 -410.38679 -0.00081356531 -0.00078949313 -0.00085672392 -0.00079447888 -410.38679 0 184400 -410.38679 -410.38679 -2.7424894e-08 -5.4584883e-08 2.7667708e-09 -3.0456571e-08 -410.38679 0 184456 -410.38679 -410.38679 1.1316787e-08 1.3316186e-08 1.6646025e-08 3.9881491e-09 -410.38679 0 Loop time of 0.438281 on 1 procs for 576 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385843366 -410.386785185 -410.386785185 Force two-norm initial, final = 0.476182 1.87458e-11 Force max component initial, final = 0.349903 1.42415e-11 Final line search alpha, max atom move = 1 1.42415e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35887 | 0.35887 | 0.35887 | 0.0 | 81.88 Neigh | 0.019958 | 0.019958 | 0.019958 | 0.0 | 4.55 Comm | 0.014457 | 0.014457 | 0.014457 | 0.0 | 3.30 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.13 Other | | 0.04432 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184456 -410.42657 -410.42657 -165.32398 284.59522 -260.78269 -519.78445 -410.42657 0 184500 -410.42779 -410.42779 12.079782 10.375829 6.7857753 19.077741 -410.42779 0 184600 -410.42786 -410.42786 -0.069411888 -0.61118256 -0.022083857 0.42503075 -410.42786 0 184700 -410.42786 -410.42786 0.73993944 1.1268111 0.99017142 0.10283575 -410.42786 0 184800 -410.42786 -410.42786 0.42820992 0.089698201 0.48232256 0.71260901 -410.42786 0 184900 -410.42786 -410.42786 -0.10826412 -0.014143476 -0.057048759 -0.25360011 -410.42786 0 185000 -410.42786 -410.42786 0.019327264 0.027140471 -0.005649671 0.036490993 -410.42786 0 185100 -410.42786 -410.42786 -0.0014322533 -0.00077692394 -0.0018475366 -0.0016722994 -410.42786 0 185200 -410.42786 -410.42786 1.9394044e-08 -1.0210382e-06 1.2885906e-06 -2.0937026e-07 -410.42786 0 185272 -410.42786 -410.42786 -9.8267105e-09 -1.7654877e-08 -7.872984e-09 -3.9522709e-09 -410.42786 0 Loop time of 0.816721 on 1 procs for 816 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426574723 -410.427864575 -410.427864575 Force two-norm initial, final = 0.568833 1.79482e-11 Force max component initial, final = 0.444643 1.50966e-11 Final line search alpha, max atom move = 1 1.50966e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68146 | 0.68146 | 0.68146 | 0.0 | 83.44 Neigh | 0.021889 | 0.021889 | 0.021889 | 0.0 | 2.68 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 2.34 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.10 Other | | 0.0933 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185272 -410.46508 -410.46508 -118.28478 332.84641 -279.76049 -407.94027 -410.46508 0 185300 -410.46599 -410.46599 12.482143 83.487218 0.43105818 -46.471847 -410.46599 0 185400 -410.46607 -410.46607 -9.3450005 -31.439631 -4.7407052 8.1453344 -410.46607 0 185500 -410.46607 -410.46607 3.9625472 4.4369968 -0.63394962 8.0845945 -410.46607 0 185600 -410.46608 -410.46608 0.91566556 1.4836908 1.9188657 -0.65555976 -410.46608 0 185700 -410.46608 -410.46608 -0.18512905 0.65617027 0.56385712 -1.7754146 -410.46608 0 185800 -410.46608 -410.46608 -0.45447095 -0.46888759 -0.31170309 -0.58282215 -410.46608 0 185900 -410.46608 -410.46608 0.052110091 -0.061781975 -0.043022357 0.2611346 -410.46608 0 186000 -410.46608 -410.46608 -0.0012568002 -0.01755571 0.0098602307 0.0039250783 -410.46608 0 186100 -410.46608 -410.46608 9.5312745e-05 2.1728614e-06 -0.00087312683 0.0011568922 -410.46608 0 186147 -410.46608 -410.46608 5.6480644e-07 -1.310615e-06 -6.5058813e-06 9.5109156e-06 -410.46608 0 Loop time of 0.712804 on 1 procs for 875 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465081792 -410.466077574 -410.466077574 Force two-norm initial, final = 0.522969 1.03637e-08 Force max component initial, final = 0.348923 8.13587e-09 Final line search alpha, max atom move = 1 8.13587e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56931 | 0.56931 | 0.56931 | 0.0 | 79.87 Neigh | 0.045755 | 0.045755 | 0.045755 | 0.0 | 6.42 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 2.92 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.12 Other | | 0.07591 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186147 -410.49466 -410.49466 -41.427055 372.702 -289.65457 -207.32859 -410.49466 0 186200 -410.49509 -410.49509 -2.0996143 -1.7863729 -5.3152128 0.80274265 -410.49509 0 186300 -410.49509 -410.49509 1.6068258 0.41084491 2.6940726 1.7155597 -410.49509 0 186400 -410.49509 -410.49509 1.3290359 2.0064107 -0.23311989 2.2138169 -410.49509 0 186500 -410.49509 -410.49509 0.32008425 -0.50482851 2.630584 -1.1655028 -410.49509 0 186600 -410.49509 -410.49509 0.010757988 -0.006083986 0.016577279 0.021780672 -410.49509 0 186700 -410.49509 -410.49509 0.0025211193 0.0020819425 0.0016337857 0.0038476299 -410.49509 0 186800 -410.49509 -410.49509 9.4003752e-06 1.7924448e-05 2.1297541e-05 -1.1020864e-05 -410.49509 0 186900 -410.49509 -410.49509 -5.2520684e-07 6.9864238e-06 7.7432435e-06 -1.6305288e-05 -410.49509 0 186974 -410.49509 -410.49509 4.4145352e-08 4.3845925e-08 2.2697182e-08 6.5892948e-08 -410.49509 0 Loop time of 0.664335 on 1 procs for 827 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49465627 -410.495092191 -410.495092191 Force two-norm initial, final = 0.447931 7.10745e-11 Force max component initial, final = 0.318754 5.63596e-11 Final line search alpha, max atom move = 1 5.63596e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5318 | 0.5318 | 0.5318 | 0.0 | 80.05 Neigh | 0.0095849 | 0.0095849 | 0.0095849 | 0.0 | 1.44 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 2.69 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.12 Other | | 0.1041 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186974 -410.50786 -410.50786 -79.529974 304.7961 -315.09339 -228.29264 -410.50786 0 187000 -410.5081 -410.5081 29.433449 -15.635459 68.050159 35.885648 -410.5081 0 187100 -410.50812 -410.50812 1.0573238 0.69331796 1.5843912 0.89426234 -410.50812 0 187200 -410.50812 -410.50812 -0.067411197 0.018860931 0.26430297 -0.48539749 -410.50812 0 187300 -410.50812 -410.50812 -0.0010236746 -0.069196452 -0.02287573 0.089001158 -410.50812 0 187400 -410.50812 -410.50812 4.2016015e-07 7.4728783e-07 -1.1462565e-05 1.1975758e-05 -410.50812 0 187500 -410.50812 -410.50812 -1.6338552e-08 -7.2184092e-08 -3.5981938e-08 5.9150373e-08 -410.50812 0 187600 -410.50812 -410.50812 4.3382601e-09 4.8305986e-09 1.7330786e-09 6.451103e-09 -410.50812 0 187622 -410.50812 -410.50812 7.7116819e-10 7.3703917e-10 1.2224456e-09 3.5401979e-10 -410.50812 0 Loop time of 0.441615 on 1 procs for 648 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507863474 -410.508122554 -410.508122554 Force two-norm initial, final = 0.425253 1.89357e-12 Force max component initial, final = 0.269475 1.04565e-12 Final line search alpha, max atom move = 1 1.04565e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36675 | 0.36675 | 0.36675 | 0.0 | 83.05 Neigh | 0.011077 | 0.011077 | 0.011077 | 0.0 | 2.51 Comm | 0.015205 | 0.015205 | 0.015205 | 0.0 | 3.44 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.14 Other | | 0.04784 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187622 -410.49938 -410.49938 -1.3738942 271.24808 -300.39343 25.023667 -410.49938 0 187700 -410.49962 -410.49962 -0.65800815 -0.71393526 -0.49103505 -0.76905413 -410.49962 0 187800 -410.49963 -410.49963 0.20057532 -0.69854969 0.48040453 0.81987111 -410.49963 0 187900 -410.49964 -410.49964 -1.6218002 -2.5526248 -1.0631867 -1.249589 -410.49964 0 188000 -410.49964 -410.49964 1.8886336 1.2914352 3.0226688 1.3517967 -410.49964 0 188100 -410.49964 -410.49964 0.036533391 0.14798322 -0.098549673 0.060166626 -410.49964 0 188200 -410.49964 -410.49964 0.0016352659 0.053234906 -0.066387737 0.018058628 -410.49964 0 188233 -410.49964 -410.49964 -0.027171911 -0.025331838 -0.011960722 -0.044223173 -410.49964 0 Loop time of 0.802346 on 1 procs for 611 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499384703 -410.499635685 -410.499635685 Force two-norm initial, final = 0.348835 5.71716e-05 Force max component initial, final = 0.256888 3.78176e-05 Final line search alpha, max atom move = 1 3.78176e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67419 | 0.67419 | 0.67419 | 0.0 | 84.03 Neigh | 0.016808 | 0.016808 | 0.016808 | 0.0 | 2.09 Comm | 0.029717 | 0.029717 | 0.029717 | 0.0 | 3.70 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.08 Other | | 0.08088 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188233 -410.46666 -410.46666 90.638338 209.08625 -260.10978 322.93854 -410.46666 0 188300 -410.46737 -410.46737 -0.012324806 3.7354308 -1.1583322 -2.614073 -410.46737 0 188400 -410.46739 -410.46739 1.294506 1.9813532 -0.14163518 2.0437998 -410.46739 0 188500 -410.46739 -410.46739 0.20470479 0.27933618 -0.04979535 0.38457356 -410.46739 0 188600 -410.46739 -410.46739 0.00086557058 -0.0057067348 0.0085697828 -0.00026633622 -410.46739 0 188700 -410.46739 -410.46739 0.00024984651 0.00080408092 -6.1525917e-05 6.9845206e-06 -410.46739 0 188800 -410.46739 -410.46739 -2.2639007e-08 -8.8071854e-08 1.101821e-08 9.1366226e-09 -410.46739 0 188900 -410.46739 -410.46739 -1.2393138e-08 -1.7611708e-08 -1.2019408e-08 -7.5482968e-09 -410.46739 0 188981 -410.46739 -410.46739 -6.4292453e-09 -1.0993969e-08 -9.2591011e-09 9.6533379e-10 -410.46739 0 Loop time of 0.582264 on 1 procs for 748 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466659056 -410.467387281 -410.467387281 Force two-norm initial, final = 0.409764 1.23697e-11 Force max component initial, final = 0.276173 9.40167e-12 Final line search alpha, max atom move = 1 9.40167e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47821 | 0.47821 | 0.47821 | 0.0 | 82.13 Neigh | 0.017637 | 0.017637 | 0.017637 | 0.0 | 3.03 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 3.45 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.16 Other | | 0.06526 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188981 -410.40952 -410.40952 170.3107 125.53462 -215.04993 600.44742 -410.40952 0 189000 -410.41122 -410.41122 -66.796013 -228.66545 43.159244 -14.881829 -410.41122 0 189100 -410.41142 -410.41142 -0.62850097 -1.4858372 0.49657647 -0.89624221 -410.41142 0 189200 -410.41142 -410.41142 -2.2976373 -0.49711545 -3.9825489 -2.4132477 -410.41142 0 189300 -410.41142 -410.41142 -0.89736672 -1.6485532 -0.7085041 -0.33504284 -410.41142 0 189400 -410.41142 -410.41142 -1.6782896 -1.3349459 -1.9069923 -1.7929306 -410.41142 0 189500 -410.41142 -410.41142 -0.10582894 -0.16723901 -0.11148367 -0.038764131 -410.41142 0 189600 -410.41142 -410.41142 -0.00042697789 -0.00055077904 -0.00040226363 -0.00032789101 -410.41142 0 189700 -410.41142 -410.41142 -7.7280146e-05 -5.3888355e-05 -7.9282094e-05 -9.866999e-05 -410.41142 0 189800 -410.41142 -410.41142 6.2597498e-09 1.1100652e-08 5.3760037e-09 2.3025936e-09 -410.41142 0 189893 -410.41142 -410.41142 4.5796182e-09 5.1006588e-09 4.0744771e-09 4.5637187e-09 -410.41142 0 Loop time of 0.713779 on 1 procs for 912 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409515547 -410.411416475 -410.411416475 Force two-norm initial, final = 0.583086 7.42973e-12 Force max component initial, final = 0.513549 4.363e-12 Final line search alpha, max atom move = 1 4.363e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55704 | 0.55704 | 0.55704 | 0.0 | 78.04 Neigh | 0.064047 | 0.064047 | 0.064047 | 0.0 | 8.97 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 3.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.13 Other | | 0.06962 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189893 -410.3309 -410.3309 239.11081 34.745061 -166.39743 848.98479 -410.3309 0 189900 -410.33347 -410.33347 -23.062219 -34.750657 -108.21247 73.776467 -410.33347 0 190000 -410.33446 -410.33446 -0.77063189 13.415181 -11.36948 -4.3575968 -410.33446 0 190100 -410.33446 -410.33446 0.59494379 0.71601201 0.62739686 0.4414225 -410.33446 0 190200 -410.33446 -410.33446 0.2165765 0.18053344 0.39255725 0.07663881 -410.33446 0 190300 -410.33446 -410.33446 0.2030198 0.45855129 -0.37882492 0.52933305 -410.33446 0 190400 -410.33446 -410.33446 0.16997256 -0.021461826 0.33969687 0.19168265 -410.33446 0 190441 -410.33446 -410.33446 -0.049816097 -0.099041944 -0.0074256056 -0.042980742 -410.33446 0 Loop time of 0.717083 on 1 procs for 548 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330897915 -410.334457068 -410.334457068 Force two-norm initial, final = 0.77926 9.3432e-05 Force max component initial, final = 0.726212 8.47435e-05 Final line search alpha, max atom move = 1 8.47435e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56369 | 0.56369 | 0.56369 | 0.0 | 78.61 Neigh | 0.025027 | 0.025027 | 0.025027 | 0.0 | 3.49 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 2.57 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.1093 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190441 -410.23793 -410.23793 309.09397 -22.507336 -101.18382 1050.9731 -410.23793 0 190500 -410.24309 -410.24309 -70.52274 -42.911678 -56.279144 -112.3774 -410.24309 0 190600 -410.24321 -410.24321 -0.10500989 -0.096091843 0.51956221 -0.73850003 -410.24321 0 190700 -410.24321 -410.24321 -0.3046507 -0.28891691 -0.47524225 -0.14979293 -410.24321 0 190800 -410.24322 -410.24322 -0.028306903 0.37191931 0.18906513 -0.64590515 -410.24322 0 190900 -410.24322 -410.24322 0.000107589 0.00014438656 6.649595e-05 0.00011188449 -410.24322 0 191000 -410.24322 -410.24322 6.1290114e-08 9.1072044e-08 -4.2029607e-07 5.1309437e-07 -410.24322 0 191100 -410.24322 -410.24322 -1.3222522e-08 -8.5673512e-09 -2.3223964e-08 -7.8762523e-09 -410.24322 0 191200 -410.24322 -410.24322 1.1324067e-09 5.3551062e-09 -2.9026154e-09 9.4472936e-10 -410.24322 0 191265 -410.24322 -410.24322 5.9770142e-09 3.6844474e-09 5.7452458e-09 8.5013492e-09 -410.24322 0 Loop time of 0.546601 on 1 procs for 824 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237930196 -410.243215034 -410.243215034 Force two-norm initial, final = 0.95036 9.36849e-12 Force max component initial, final = 0.899159 7.27183e-12 Final line search alpha, max atom move = 1 7.27183e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44654 | 0.44654 | 0.44654 | 0.0 | 81.69 Neigh | 0.023644 | 0.023644 | 0.023644 | 0.0 | 4.33 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 3.47 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.13 Other | | 0.05657 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191265 -410.13887 -410.13887 317.91472 -121.06114 -80.334684 1155.14 -410.13887 0 191300 -410.14468 -410.14468 -12.209421 -186.34827 120.10184 29.618169 -410.14468 0 191400 -410.14493 -410.14493 0.056883559 0.23082961 -0.022315686 -0.03786325 -410.14493 0 191500 -410.14494 -410.14494 0.63548138 1.3435654 0.49410671 0.068772006 -410.14494 0 191600 -410.14494 -410.14494 0.090504075 0.27237307 0.0064554227 -0.0073162733 -410.14494 0 191700 -410.14494 -410.14494 0.26027331 0.2227734 0.33220066 0.22584587 -410.14494 0 191800 -410.14494 -410.14494 0.067074703 0.051998391 0.020316645 0.12890907 -410.14494 0 191900 -410.14494 -410.14494 0.064819147 0.0078744573 0.1013887 0.085194287 -410.14494 0 192000 -410.14494 -410.14494 -0.018453565 -0.037124172 -0.011195544 -0.0070409777 -410.14494 0 192075 -410.14494 -410.14494 1.3883529e-05 -2.943544e-05 3.6790145e-05 3.429588e-05 -410.14494 0 Loop time of 0.542534 on 1 procs for 810 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13886727 -410.144935725 -410.144935725 Force two-norm initial, final = 1.04594 1.37194e-07 Force max component initial, final = 0.988545 3.14935e-08 Final line search alpha, max atom move = 1 3.14935e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43925 | 0.43925 | 0.43925 | 0.0 | 80.96 Neigh | 0.027682 | 0.027682 | 0.027682 | 0.0 | 5.10 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 3.46 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.14 Other | | 0.05591 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192075 -410.03847 -410.03847 331.07577 -166.05967 -44.167875 1203.4549 -410.03847 0 192100 -410.04446 -410.04446 -65.886901 -167.25221 67.571216 -97.979713 -410.04446 0 192200 -410.04498 -410.04498 15.690541 19.306414 21.715655 6.0495536 -410.04498 0 192300 -410.045 -410.045 0.059669572 0.18490661 0.12249816 -0.12839606 -410.045 0 192400 -410.045 -410.045 0.091341482 0.032347477 -0.0058006861 0.24747766 -410.045 0 192500 -410.045 -410.045 -0.0025338742 -0.084844739 0.062209702 0.015033414 -410.045 0 192600 -410.045 -410.045 -5.4810211e-05 -4.8041267e-05 -6.1244681e-05 -5.5144684e-05 -410.045 0 192691 -410.045 -410.045 -6.9092488e-08 3.2753565e-07 2.3694129e-07 -7.717544e-07 -410.045 0 Loop time of 0.713476 on 1 procs for 616 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.038465943 -410.04500035 -410.04500035 Force two-norm initial, final = 1.09056 7.97475e-10 Force max component initial, final = 1.03017 6.60476e-10 Final line search alpha, max atom move = 1 6.60476e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60119 | 0.60119 | 0.60119 | 0.0 | 84.26 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.09 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 2.11 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.07441 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192691 -409.94313 -409.94313 339.21131 -149.73117 -7.6937959 1175.0589 -409.94313 0 192700 -409.94822 -409.94822 107.0457 -209.00172 578.20852 -48.069699 -409.94822 0 192800 -409.94958 -409.94958 -13.082859 -44.527168 -7.0835445 12.362135 -409.94958 0 192900 -409.94959 -409.94959 0.74502691 -1.2171065 1.9086102 1.543577 -409.94959 0 193000 -409.94959 -409.94959 0.090112564 0.48128397 -0.2012734 -0.0096728765 -409.94959 0 193100 -409.94959 -409.94959 0.06312836 0.26220004 -0.2075461 0.13473114 -409.94959 0 193200 -409.94959 -409.94959 0.021997872 0.08487088 0.084138694 -0.10301596 -409.94959 0 193300 -409.94959 -409.94959 0.1951362 0.13963803 0.20948703 0.23628353 -409.94959 0 193400 -409.94959 -409.94959 -0.046267738 -0.048214763 -0.048363867 -0.042224584 -409.94959 0 193500 -409.94959 -409.94959 -1.5236565e-06 -5.5804756e-06 -2.4707164e-06 3.4802226e-06 -409.94959 0 193600 -409.94959 -409.94959 -9.1113459e-11 -5.5987697e-08 -2.1112549e-09 5.7825611e-08 -409.94959 0 193700 -409.94959 -409.94959 1.2367846e-09 3.7920803e-09 1.0688962e-09 -1.1506228e-09 -409.94959 0 193710 -409.94959 -409.94959 2.2696449e-09 8.6580934e-09 -1.0686208e-09 -7.8053787e-10 -409.94959 0 Loop time of 0.831759 on 1 procs for 1019 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.943131535 -409.94958841 -409.94958841 Force two-norm initial, final = 1.06279 7.88367e-12 Force max component initial, final = 1.00619 7.41809e-12 Final line search alpha, max atom move = 1 7.41809e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67876 | 0.67876 | 0.67876 | 0.0 | 81.61 Neigh | 0.027947 | 0.027947 | 0.027947 | 0.0 | 3.36 Comm | 0.029108 | 0.029108 | 0.029108 | 0.0 | 3.50 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.15 Other | | 0.09448 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193710 -409.85779 -409.85779 339.49689 -151.38622 53.759497 1116.1174 -409.85779 0 193800 -409.8631 -409.8631 -0.79070025 -1.5351247 -10.004777 9.1678008 -409.8631 0 193900 -409.86313 -409.86313 0.7803488 -1.6409648 2.4419153 1.5400959 -409.86313 0 194000 -409.86313 -409.86313 -0.78535107 -2.1306146 0.53323186 -0.75867052 -409.86313 0 194100 -409.86313 -409.86313 -1.7953848 -4.1224387 0.53980604 -1.8035219 -409.86313 0 194200 -409.86313 -409.86313 0.25554298 0.27099364 0.29768415 0.19795116 -409.86313 0 194300 -409.86313 -409.86313 0.017396061 -0.0021174767 0.059154074 -0.0048484153 -409.86313 0 194400 -409.86313 -409.86313 0.0042763622 0.0093473778 0.0069094391 -0.0034277303 -409.86313 0 194500 -409.86313 -409.86313 -0.00010066058 -0.00010810446 0.00023119066 -0.00042506794 -409.86313 0 194523 -409.86313 -409.86313 0.00027597551 -8.7558519e-05 0.00019009698 0.00072538807 -409.86313 0 Loop time of 0.851604 on 1 procs for 813 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857793115 -409.863131529 -409.863131529 Force two-norm initial, final = 1.01012 6.70449e-07 Force max component initial, final = 0.956057 6.21286e-07 Final line search alpha, max atom move = 1 6.21286e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7193 | 0.7193 | 0.7193 | 0.0 | 84.46 Neigh | 0.03672 | 0.03672 | 0.03672 | 0.0 | 4.31 Comm | 0.023313 | 0.023313 | 0.023313 | 0.0 | 2.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.11 Other | | 0.07117 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194523 -409.78287 -409.78287 275.65938 -182.45802 27.17077 982.26539 -409.78287 0 194600 -409.78695 -409.78695 -23.859929 -34.211541 -17.820039 -19.548208 -409.78695 0 194700 -409.78698 -409.78698 -0.68778947 -0.88874006 -1.066395 -0.10823333 -409.78698 0 194800 -409.78698 -409.78698 -0.19956369 -0.31683078 -0.17766368 -0.10419663 -409.78698 0 194900 -409.78698 -409.78698 -0.14113094 -0.14037888 -0.16416589 -0.11884806 -409.78698 0 195000 -409.78698 -409.78698 7.9165192e-05 -0.00015125243 -0.00048223054 0.00087097854 -409.78698 0 195100 -409.78698 -409.78698 -3.3029383e-05 -3.4071202e-05 -3.5118349e-05 -2.9898597e-05 -409.78698 0 195200 -409.78698 -409.78698 1.3443551e-07 1.5828635e-07 1.4057688e-07 1.0444332e-07 -409.78698 0 195300 -409.78698 -409.78698 -3.4929722e-08 -4.0121805e-08 -2.1296882e-08 -4.3370478e-08 -409.78698 0 195400 -409.78698 -409.78698 6.1098661e-09 9.3668422e-09 2.8910741e-09 6.0716821e-09 -409.78698 0 195500 -409.78698 -409.78698 -2.7809361e-10 -1.1636749e-09 3.4002455e-09 -3.0708514e-09 -409.78698 0 195567 -409.78698 -409.78698 -8.4494244e-10 7.9257983e-10 -7.886352e-10 -2.538772e-09 -409.78698 0 Loop time of 1.04289 on 1 procs for 1044 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.782870786 -409.786978975 -409.786978975 Force two-norm initial, final = 0.894126 2.77711e-12 Force max component initial, final = 0.841676 2.17513e-12 Final line search alpha, max atom move = 1 2.17513e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86027 | 0.86027 | 0.86027 | 0.0 | 82.49 Neigh | 0.049483 | 0.049483 | 0.049483 | 0.0 | 4.74 Comm | 0.053742 | 0.053742 | 0.053742 | 0.0 | 5.15 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.10 Other | | 0.07817 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195567 -409.71874 -409.71874 227.73224 -164.25969 9.2789923 838.17742 -409.71874 0 195600 -409.7215 -409.7215 -11.337398 -17.737589 -26.926048 10.651442 -409.7215 0 195700 -409.72172 -409.72172 -2.8270085 -3.7327537 -3.453452 -1.2948199 -409.72172 0 195800 -409.72172 -409.72172 0.63388735 -0.10749976 0.37868549 1.6304763 -409.72172 0 195900 -409.72172 -409.72172 0.10399642 0.17031686 0.26021967 -0.11854726 -409.72172 0 195945 -409.72172 -409.72172 0.0020290248 0.0029301583 0.0091649279 -0.0060080117 -409.72172 0 Loop time of 0.361949 on 1 procs for 378 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.718744027 -409.721721283 -409.721721283 Force two-norm initial, final = 0.763628 1.2123e-05 Force max component initial, final = 0.718408 7.85695e-06 Final line search alpha, max atom move = 1 7.85695e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29391 | 0.29391 | 0.29391 | 0.0 | 81.20 Neigh | 0.028052 | 0.028052 | 0.028052 | 0.0 | 7.75 Comm | 0.010799 | 0.010799 | 0.010799 | 0.0 | 2.98 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.10 Other | | 0.02875 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195945 -409.66636 -409.66636 169.37672 -148.7593 -15.818274 672.70773 -409.66636 0 196000 -409.66829 -409.66829 18.474765 18.242134 26.493069 10.689092 -409.66829 0 196100 -409.66833 -409.66833 0.62468939 0.38647819 0.8930508 0.59453919 -409.66833 0 196200 -409.66833 -409.66833 0.88907937 1.462251 -0.045763569 1.2507506 -409.66833 0 196300 -409.66833 -409.66833 0.18765456 0.10519787 0.24036586 0.21739995 -409.66833 0 196400 -409.66833 -409.66833 0.0046939935 0.008421068 -0.0038430069 0.0095039195 -409.66833 0 196478 -409.66833 -409.66833 0.010682325 -0.032770788 0.053916669 0.010901095 -409.66833 0 Loop time of 0.418944 on 1 procs for 533 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.666359169 -409.668334337 -409.668334337 Force two-norm initial, final = 0.615668 5.62719e-05 Force max component initial, final = 0.576719 4.62313e-05 Final line search alpha, max atom move = 1 4.62313e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32881 | 0.32881 | 0.32881 | 0.0 | 78.49 Neigh | 0.030381 | 0.030381 | 0.030381 | 0.0 | 7.25 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 3.62 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.14 Other | | 0.04391 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196478 -409.62688 -409.62688 97.969566 -134.57454 -60.811509 489.29474 -409.62688 0 196500 -409.62781 -409.62781 -7.4839832 -19.63887 6.6792193 -9.492299 -409.62781 0 196600 -409.6279 -409.6279 -3.1853858 2.026219 -7.9657651 -3.6166113 -409.6279 0 196700 -409.6279 -409.6279 0.63011153 0.31016771 1.0560009 0.52416596 -409.6279 0 196800 -409.6279 -409.6279 -0.0018171616 -0.016924249 0.02069743 -0.0092246661 -409.6279 0 196900 -409.6279 -409.6279 -0.018010578 -0.026811042 -0.0092836125 -0.017937079 -409.6279 0 197000 -409.6279 -409.6279 -4.4218319e-06 -7.0714994e-06 3.3937489e-06 -9.5877451e-06 -409.6279 0 197100 -409.6279 -409.6279 1.1868475e-07 -1.2998673e-07 3.1815126e-07 1.6788972e-07 -409.6279 0 197200 -409.6279 -409.6279 -3.5163892e-09 -3.5958841e-09 -3.7948391e-09 -3.1584444e-09 -409.6279 0 197207 -409.6279 -409.6279 -5.8158318e-09 -2.8488217e-09 -2.957859e-09 -1.1640815e-08 -409.6279 0 Loop time of 0.877411 on 1 procs for 729 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626879813 -409.62790369 -409.62790369 Force two-norm initial, final = 0.455774 1.09018e-11 Force max component initial, final = 0.419561 9.98085e-12 Final line search alpha, max atom move = 1 9.98085e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69302 | 0.69302 | 0.69302 | 0.0 | 78.98 Neigh | 0.016277 | 0.016277 | 0.016277 | 0.0 | 1.86 Comm | 0.062252 | 0.062252 | 0.062252 | 0.0 | 7.09 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.10 Other | | 0.1048 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197207 -409.60002 -409.60002 96.990529 -63.361055 4.2216639 350.11098 -409.60002 0 197300 -409.60055 -409.60055 3.5871893 2.9909083 3.8607303 3.9099293 -409.60055 0 197400 -409.60055 -409.60055 -0.4567565 -0.37861838 -0.072588531 -0.91906257 -409.60055 0 197500 -409.60055 -409.60055 -0.0021232933 0.013514655 -0.017466555 -0.00241798 -409.60055 0 197600 -409.60055 -409.60055 0.00040272346 0.00046199861 0.00040497161 0.00034120017 -409.60055 0 197700 -409.60055 -409.60055 -1.055288e-08 -1.0374252e-07 2.178114e-08 5.0302736e-08 -409.60055 0 197706 -409.60055 -409.60055 -7.0471843e-09 -1.507307e-08 8.3227274e-09 -1.4391211e-08 -409.60055 0 Loop time of 0.705938 on 1 procs for 499 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.600018253 -409.600548561 -409.600548561 Force two-norm initial, final = 0.318042 2.41398e-11 Force max component initial, final = 0.300249 1.29284e-11 Final line search alpha, max atom move = 1 1.29284e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55462 | 0.55462 | 0.55462 | 0.0 | 78.56 Neigh | 0.014 | 0.014 | 0.014 | 0.0 | 1.98 Comm | 0.041358 | 0.041358 | 0.041358 | 0.0 | 5.86 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.07 Other | | 0.09536 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197706 -409.58656 -409.58656 93.794211 72.753778 1.4619821 207.16687 -409.58656 0 197800 -409.58676 -409.58676 0.023463688 0.36684452 0.02867518 -0.32512863 -409.58676 0 197900 -409.58676 -409.58676 -0.62058741 -0.8155954 -0.30318985 -0.742977 -409.58676 0 198000 -409.58676 -409.58676 -0.23674161 -0.16037668 -0.28003501 -0.26981315 -409.58676 0 198100 -409.58676 -409.58676 0.014008208 -0.0045417127 -0.031796469 0.078362805 -409.58676 0 198200 -409.58676 -409.58676 0.00069625929 0.00078159538 0.00063862783 0.00066855467 -409.58676 0 198300 -409.58676 -409.58676 1.2916161e-05 2.0239347e-05 2.3410534e-06 1.6168081e-05 -409.58676 0 198400 -409.58676 -409.58676 -2.536494e-08 -3.4337746e-07 5.7926796e-08 2.0935584e-07 -409.58676 0 198500 -409.58676 -409.58676 -3.3601516e-09 8.987571e-12 1.5912046e-09 -1.1680647e-08 -409.58676 0 198561 -409.58676 -409.58676 -7.5168776e-11 -1.9045318e-09 -4.8256218e-10 2.1615877e-09 -409.58676 0 Loop time of 0.659158 on 1 procs for 855 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.586560736 -409.586756334 -409.586756334 Force two-norm initial, final = 0.195909 3.16081e-12 Force max component initial, final = 0.177682 1.85398e-12 Final line search alpha, max atom move = 1 1.85398e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 83.67 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 3.83 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 2.93 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.13 Other | | 0.06203 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198561 -409.5865 -409.5865 0.93983979 1.5417496 -2.139139 3.4169087 -409.5865 0 198600 -409.58651 -409.58651 -0.33254841 -0.032511083 0.98836897 -1.9535031 -409.58651 0 198700 -409.58651 -409.58651 1.2405337 0.090386541 1.2331969 2.3980176 -409.58651 0 198800 -409.58651 -409.58651 0.02065561 0.026644401 0.018211464 0.017110964 -409.58651 0 198890 -409.58651 -409.58651 -0.00018271807 0.00010455337 -0.0045460265 0.0038933189 -409.58651 0 Loop time of 0.283947 on 1 procs for 329 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.586504526 -409.586514105 -409.586514105 Force two-norm initial, final = 0.01245 5.16286e-06 Force max component initial, final = 0.0045233 3.89938e-06 Final line search alpha, max atom move = 1 3.89938e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23763 | 0.23763 | 0.23763 | 0.0 | 83.69 Neigh | 0.0029986 | 0.0029986 | 0.0029986 | 0.0 | 1.06 Comm | 0.0067427 | 0.0067427 | 0.0067427 | 0.0 | 2.37 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.10 Other | | 0.03623 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198890 -409.59954 -409.59954 -90.013031 -67.926847 -5.8233323 -196.28891 -409.59954 0 198900 -409.59968 -409.59968 -12.510128 35.830132 -117.68006 44.319545 -409.59968 0 199000 -409.59972 -409.59972 -0.93928252 -0.40348746 -1.0581321 -1.356228 -409.59972 0 199100 -409.59972 -409.59972 0.23688498 0.14811494 0.2950054 0.2675346 -409.59972 0 199200 -409.59972 -409.59972 0.012626178 0.010645241 0.014911904 0.012321388 -409.59972 0 199300 -409.59972 -409.59972 5.260466e-06 5.8999384e-06 4.8695702e-06 5.0118895e-06 -409.59972 0 199400 -409.59972 -409.59972 -7.967725e-09 -2.9050933e-08 1.1282625e-08 -6.1348667e-09 -409.59972 0 199413 -409.59972 -409.59972 -6.9335465e-09 -6.7002876e-09 -4.9464665e-09 -9.1538856e-09 -409.59972 0 Loop time of 0.353375 on 1 procs for 523 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.599538 -409.599717845 -409.599717845 Force two-norm initial, final = 0.185375 1.07916e-11 Force max component initial, final = 0.168367 7.85161e-12 Final line search alpha, max atom move = 1 7.85161e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29623 | 0.29623 | 0.29623 | 0.0 | 83.83 Neigh | 0.0081453 | 0.0081453 | 0.0081453 | 0.0 | 2.31 Comm | 0.011689 | 0.011689 | 0.011689 | 0.0 | 3.31 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.14 Other | | 0.03672 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199413 -409.62604 -409.62604 -94.005283 61.931319 -10.855174 -333.09199 -409.62604 0 199500 -409.62653 -409.62653 -0.90862616 -2.286394 2.4984293 -2.9379139 -409.62653 0 199600 -409.62654 -409.62654 -0.60361775 -1.0204858 -1.7788285 0.98846099 -409.62654 0 199700 -409.62654 -409.62654 0.58077203 0.62992797 -0.63813974 1.7505279 -409.62654 0 199800 -409.62654 -409.62654 0.10014602 0.29153407 -0.64106988 0.64997386 -409.62654 0 199900 -409.62654 -409.62654 -0.009454008 -0.019148243 -0.036450347 0.027236567 -409.62654 0 200000 -409.62654 -409.62654 -0.008422974 -0.012583078 -0.00894816 -0.0037376843 -409.62654 0 200063 -409.62654 -409.62654 -0.0011343166 0.0020030456 -0.0025625779 -0.0028434173 -409.62654 0 Loop time of 0.523705 on 1 procs for 650 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626039402 -409.626537421 -409.626537421 Force two-norm initial, final = 0.302873 5.05429e-06 Force max component initial, final = 0.285686 2.43882e-06 Final line search alpha, max atom move = 1 2.43882e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36369 | 0.36369 | 0.36369 | 0.0 | 69.45 Neigh | 0.034319 | 0.034319 | 0.034319 | 0.0 | 6.55 Comm | 0.060596 | 0.060596 | 0.060596 | 0.0 | 11.57 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.06434 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200063 -409.6654 -409.6654 -90.534191 131.1513 56.254663 -459.00853 -409.6654 0 200100 -409.66631 -409.66631 -4.4459798 -4.3271276 -3.4028905 -5.6079213 -409.66631 0 200200 -409.66635 -409.66635 -1.882306 -1.9458164 -1.2959797 -2.4051218 -409.66635 0 200300 -409.66635 -409.66635 0.46757163 1.1270198 0.70498702 -0.42929189 -409.66635 0 200400 -409.66635 -409.66635 0.0066178486 0.013269654 0.011662951 -0.0050790593 -409.66635 0 200500 -409.66635 -409.66635 -9.2581066e-06 -8.7376294e-06 -1.0706068e-05 -8.3306223e-06 -409.66635 0 200600 -409.66635 -409.66635 -2.7532912e-09 6.4777338e-09 -1.5050097e-08 3.1248934e-10 -409.66635 0 200665 -409.66635 -409.66635 -1.8417156e-08 -1.4145066e-08 -9.5587598e-09 -3.1547643e-08 -409.66635 0 Loop time of 0.537959 on 1 procs for 602 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665395823 -409.666354204 -409.666354204 Force two-norm initial, final = 0.428451 3.08193e-11 Force max component initial, final = 0.39364 2.70574e-11 Final line search alpha, max atom move = 1 2.70574e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44262 | 0.44262 | 0.44262 | 0.0 | 82.28 Neigh | 0.017967 | 0.017967 | 0.017967 | 0.0 | 3.34 Comm | 0.013682 | 0.013682 | 0.013682 | 0.0 | 2.54 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.10 Other | | 0.06306 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200665 -409.71726 -409.71726 -175.46081 126.62027 -17.043372 -635.95931 -409.71726 0 200700 -409.71902 -409.71902 -25.465829 -9.260616 -18.890614 -48.246258 -409.71902 0 200800 -409.71912 -409.71912 -0.94267037 -3.8309406 -0.70341085 1.7063403 -409.71912 0 200900 -409.71912 -409.71912 -0.18251236 -0.14765567 -0.30164229 -0.098239111 -409.71912 0 201000 -409.71912 -409.71912 0.0037515398 -0.0012982261 0.01307594 -0.00052309475 -409.71912 0 201100 -409.71912 -409.71912 -0.00037526145 -0.0019441439 -0.00036905547 0.001187415 -409.71912 0 201139 -409.71912 -409.71912 -1.74117e-07 4.9827913e-06 -2.9149991e-06 -2.5901432e-06 -409.71912 0 Loop time of 0.696882 on 1 procs for 474 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717258837 -409.719121354 -409.719121354 Force two-norm initial, final = 0.579465 6.98433e-09 Force max component initial, final = 0.545327 4.27138e-09 Final line search alpha, max atom move = 1 4.27138e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.559 | 0.559 | 0.559 | 0.0 | 80.21 Neigh | 0.023637 | 0.023637 | 0.023637 | 0.0 | 3.39 Comm | 0.037186 | 0.037186 | 0.037186 | 0.0 | 5.34 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.07 Other | | 0.07648 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201139 -409.78093 -409.78093 -210.59256 151.28401 -13.961437 -769.10026 -409.78093 0 201200 -409.78363 -409.78363 -14.682552 -55.828886 -12.975299 24.756528 -409.78363 0 201300 -409.7837 -409.7837 4.9802297 5.1135637 2.6651514 7.1619739 -409.7837 0 201400 -409.7837 -409.7837 2.7541386 1.6225446 0.36671571 6.2731553 -409.7837 0 201500 -409.7837 -409.7837 0.34083948 4.9665729 0.49019746 -4.4342519 -409.7837 0 201600 -409.7837 -409.7837 -0.0059429646 -0.0081315545 -0.0075049905 -0.0021923487 -409.7837 0 201700 -409.7837 -409.7837 -0.00020873662 -9.5515881e-05 -0.00013378982 -0.00039690417 -409.7837 0 201800 -409.7837 -409.7837 -2.883105e-06 -1.2187046e-06 -3.0456704e-06 -4.3849399e-06 -409.7837 0 201900 -409.7837 -409.7837 -6.4730278e-09 -6.0162881e-09 1.5342371e-08 -2.8745166e-08 -409.7837 0 201968 -409.7837 -409.7837 -4.5972376e-09 -7.6994149e-09 1.2292704e-08 -1.8385002e-08 -409.7837 0 Loop time of 1.11879 on 1 procs for 829 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.780929654 -409.783699048 -409.783699048 Force two-norm initial, final = 0.700602 2.01975e-11 Force max component initial, final = 0.659364 1.57634e-11 Final line search alpha, max atom move = 1 1.57634e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93442 | 0.93442 | 0.93442 | 0.0 | 83.52 Neigh | 0.039991 | 0.039991 | 0.039991 | 0.0 | 3.57 Comm | 0.039684 | 0.039684 | 0.039684 | 0.0 | 3.55 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.013548 | 0.013548 | 0.013548 | 0.0 | 1.21 Other | | 0.09101 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201968 -409.85538 -409.85538 -240.84023 168.70302 -7.3178422 -883.90588 -409.85538 0 202000 -409.85885 -409.85885 -182.13852 -158.26627 -338.77214 -49.377134 -409.85885 0 202100 -409.8591 -409.8591 -1.0370393 -1.4182647 -0.40582729 -1.2870261 -409.8591 0 202200 -409.85911 -409.85911 -0.13665011 -0.33057018 -0.13518173 0.055801593 -409.85911 0 202300 -409.85911 -409.85911 0.31444588 0.014022498 0.41515954 0.5141556 -409.85911 0 202398 -409.85911 -409.85911 0.015247856 0.0018226343 0.0060657121 0.037855221 -409.85911 0 Loop time of 0.62329 on 1 procs for 430 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855375406 -409.859105284 -409.859105284 Force two-norm initial, final = 0.804689 3.31789e-05 Force max component initial, final = 0.757611 3.24507e-05 Final line search alpha, max atom move = 1 3.24507e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51803 | 0.51803 | 0.51803 | 0.0 | 83.11 Neigh | 0.024185 | 0.024185 | 0.024185 | 0.0 | 3.88 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 4.32 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.05364 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202398 -409.94053 -409.94053 -382.07242 95.449795 -109.14935 -1132.5177 -409.94053 0 202400 -409.94091 -409.94091 -102.75441 -172.48967 -178.66422 42.89067 -409.94091 0 202500 -409.94632 -409.94632 -23.536844 -21.346845 -44.758241 -4.5054449 -409.94632 0 202600 -409.94632 -409.94632 0.10135465 0.096904337 0.12457177 0.08258786 -409.94632 0 202700 -409.94632 -409.94632 -0.083924465 -0.010063189 -0.49079642 0.24908621 -409.94632 0 202800 -409.94632 -409.94632 0.74494221 1.1984893 0.57517853 0.4611588 -409.94632 0 202900 -409.94632 -409.94632 0.0022710408 0.0022362695 0.0036001264 0.00097672654 -409.94632 0 203000 -409.94632 -409.94632 -0.00011646796 -0.0001355157 0.00013692982 -0.00035081801 -409.94632 0 203100 -409.94632 -409.94632 4.592358e-06 3.9976953e-06 3.7304332e-06 6.0489455e-06 -409.94632 0 203163 -409.94632 -409.94632 4.7945324e-07 5.3710141e-07 4.416024e-07 4.5965591e-07 -409.94632 0 Loop time of 1.06682 on 1 procs for 765 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940534917 -409.946324887 -409.946324887 Force two-norm initial, final = 1.01659 7.41073e-10 Force max component initial, final = 0.970445 4.59961e-10 Final line search alpha, max atom move = 1 4.59961e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87956 | 0.87956 | 0.87956 | 0.0 | 82.45 Neigh | 0.068442 | 0.068442 | 0.068442 | 0.0 | 6.42 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 1.78 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.07 Other | | 0.09884 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203163 -410.03814 -410.03814 -314.78243 133.41921 -2.981267 -1074.7852 -410.03814 0 203200 -410.04358 -410.04358 -11.418304 -16.905126 -21.989629 4.6398441 -410.04358 0 203300 -410.04383 -410.04383 -4.1660882 -0.10489879 -4.9584043 -7.4349615 -410.04383 0 203400 -410.04383 -410.04383 -0.38879661 -0.37524558 -0.19408732 -0.59705692 -410.04383 0 203500 -410.04383 -410.04383 0.035127994 0.26533987 -0.048331795 -0.11162409 -410.04383 0 203600 -410.04383 -410.04383 0.0040330187 0.01776792 0.002139245 -0.0078081089 -410.04383 0 203700 -410.04383 -410.04383 0.023851437 0.024144836 0.035308853 0.012100621 -410.04383 0 203800 -410.04383 -410.04383 0.00094411234 0.0010000942 0.00075094464 0.0010812981 -410.04383 0 203900 -410.04383 -410.04383 1.3506553e-06 5.6530115e-05 6.032336e-05 -0.00011280151 -410.04383 0 203936 -410.04383 -410.04383 1.2668021e-08 2.2350719e-08 1.1150222e-08 4.5031233e-09 -410.04383 0 Loop time of 0.567727 on 1 procs for 773 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.038143354 -410.043830708 -410.043830708 Force two-norm initial, final = 0.970407 2.27115e-11 Force max component initial, final = 0.920592 1.91341e-11 Final line search alpha, max atom move = 1 1.91341e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44218 | 0.44218 | 0.44218 | 0.0 | 77.89 Neigh | 0.039049 | 0.039049 | 0.039049 | 0.0 | 6.88 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.44 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.14 Other | | 0.06605 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203936 -410.1393 -410.1393 -303.96297 146.66738 35.890165 -1094.4465 -410.1393 0 204000 -410.1451 -410.1451 -48.991752 -115.51997 -12.296788 -19.158499 -410.1451 0 204100 -410.14528 -410.14528 2.2893884 6.6280966 -3.5847753 3.8248438 -410.14528 0 204200 -410.14528 -410.14528 0.013616445 -0.13115774 -0.018852553 0.19085962 -410.14528 0 204300 -410.14528 -410.14528 -0.0043525567 -0.020761827 -0.012475628 0.020179785 -410.14528 0 204400 -410.14528 -410.14528 -0.00052872221 -0.00069068922 -0.00060079778 -0.00029467964 -410.14528 0 204500 -410.14528 -410.14528 -9.9015477e-09 -1.6780713e-08 8.2188516e-09 -2.1142782e-08 -410.14528 0 204600 -410.14528 -410.14528 -1.5096527e-08 -2.112612e-08 1.0698679e-09 -2.5233328e-08 -410.14528 0 204667 -410.14528 -410.14528 4.59839e-10 3.0607918e-09 -7.3665839e-10 -9.4461643e-10 -410.14528 0 Loop time of 0.557354 on 1 procs for 731 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.139304036 -410.145279486 -410.145279486 Force two-norm initial, final = 0.989845 3.39757e-12 Force max component initial, final = 0.937135 2.61944e-12 Final line search alpha, max atom move = 1 2.61944e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44998 | 0.44998 | 0.44998 | 0.0 | 80.74 Neigh | 0.024143 | 0.024143 | 0.024143 | 0.0 | 4.33 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 3.75 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.14 Other | | 0.06139 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204667 -410.23977 -410.23977 -252.296 139.91772 68.635586 -965.44131 -410.23977 0 204700 -410.24501 -410.24501 -22.668969 12.871942 -45.68213 -35.196718 -410.24501 0 204800 -410.24538 -410.24538 5.4687109 -3.932315 8.396269 11.942179 -410.24538 0 204900 -410.24539 -410.24539 0.89115636 0.42464313 0.34140321 1.9074228 -410.24539 0 205000 -410.24539 -410.24539 1.9269958 2.3561928 0.15102349 3.2737711 -410.24539 0 205100 -410.24539 -410.24539 1.1405339 0.97478729 1.3531275 1.093687 -410.24539 0 205200 -410.24539 -410.24539 -0.0058261546 0.12815475 0.21386969 -0.3595029 -410.24539 0 205300 -410.24539 -410.24539 0.25718458 0.042039584 0.44085812 0.28865603 -410.24539 0 205400 -410.24539 -410.24539 -0.029564409 0.12976803 -0.13910144 -0.079359814 -410.24539 0 205414 -410.24539 -410.24539 0.11361816 0.023030142 0.22376277 0.09406157 -410.24539 0 Loop time of 0.706554 on 1 procs for 747 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239765456 -410.245387167 -410.245387167 Force two-norm initial, final = 0.88271 0.000216054 Force max component initial, final = 0.826426 0.000191486 Final line search alpha, max atom move = 1 0.000191486 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55742 | 0.55742 | 0.55742 | 0.0 | 78.89 Neigh | 0.035914 | 0.035914 | 0.035914 | 0.0 | 5.08 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 2.73 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.10 Other | | 0.09306 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205414 -410.33438 -410.33438 -279.29687 12.214196 63.595348 -913.70016 -410.33438 0 205500 -410.33905 -410.33905 13.443655 19.205413 27.207567 -6.0820154 -410.33905 0 205600 -410.33911 -410.33911 -1.0397302 -0.70431891 -1.6472079 -0.76766378 -410.33911 0 205700 -410.33911 -410.33911 -0.2441518 -1.0261285 0.21135163 0.082321436 -410.33911 0 205800 -410.33911 -410.33911 -0.074448078 0.11696412 0.12832835 -0.4686367 -410.33911 0 205880 -410.33911 -410.33911 -0.0028661492 0.0027231951 -0.0073058698 -0.0040157728 -410.33911 0 Loop time of 0.706395 on 1 procs for 466 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334383223 -410.339107483 -410.339107483 Force two-norm initial, final = 0.828189 7.55805e-06 Force max component initial, final = 0.781919 6.25038e-06 Final line search alpha, max atom move = 1 6.25038e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50834 | 0.50834 | 0.50834 | 0.0 | 71.96 Neigh | 0.077059 | 0.077059 | 0.077059 | 0.0 | 10.91 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 1.87 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.06 Other | | 0.1073 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205880 -410.4163 -410.4163 -191.99493 1.2482105 150.62022 -727.85324 -410.4163 0 205900 -410.41914 -410.41914 161.55946 127.01609 191.97801 165.68428 -410.41914 0 206000 -410.41953 -410.41953 -8.480005 -20.706223 -3.3819981 -1.3517935 -410.41953 0 206100 -410.41954 -410.41954 -0.020277021 -0.068920617 -0.22639657 0.23448612 -410.41954 0 206200 -410.41954 -410.41954 0.22884449 0.54905626 0.059865229 0.07761198 -410.41954 0 206300 -410.41954 -410.41954 -0.15954029 -0.2399775 -0.10297354 -0.13566983 -410.41954 0 206400 -410.41954 -410.41954 0.022380665 0.061257592 0.001927968 0.0039564345 -410.41954 0 206500 -410.41954 -410.41954 0.0027879998 0.0034953263 0.003915849 0.00095282399 -410.41954 0 206600 -410.41954 -410.41954 6.9258277e-06 -0.00056243933 0.000592654 -9.4371821e-06 -410.41954 0 206700 -410.41954 -410.41954 -2.9462312e-09 1.7729328e-08 -5.2275491e-08 2.570747e-08 -410.41954 0 206800 -410.41954 -410.41954 -4.3133123e-09 -7.5767196e-09 -1.1581e-09 -4.2051173e-09 -410.41954 0 206845 -410.41954 -410.41954 -2.7990703e-09 -2.391966e-09 -2.5073996e-09 -3.4978451e-09 -410.41954 0 Loop time of 1.2752 on 1 procs for 965 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416296753 -410.419544833 -410.419544833 Force two-norm initial, final = 0.672808 4.46901e-12 Force max component initial, final = 0.622724 2.99329e-12 Final line search alpha, max atom move = 1 2.99329e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94395 | 0.94395 | 0.94395 | 0.0 | 74.02 Neigh | 0.1089 | 0.1089 | 0.1089 | 0.0 | 8.54 Comm | 0.087116 | 0.087116 | 0.087116 | 0.0 | 6.83 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.07 Other | | 0.1341 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206845 -410.47842 -410.47842 -127.15855 -78.836656 201.72459 -504.36358 -410.47842 0 206900 -410.48004 -410.48004 -3.6838745 20.378932 -12.461603 -18.968952 -410.48004 0 207000 -410.48007 -410.48007 -0.72021621 -0.98593792 -0.60883358 -0.56587713 -410.48007 0 207100 -410.48007 -410.48007 -0.096406308 -0.42991864 -0.22916678 0.36986649 -410.48007 0 207200 -410.48007 -410.48007 0.20129052 0.18126966 0.22850088 0.19410101 -410.48007 0 207300 -410.48007 -410.48007 0.00026801877 -0.00070432154 0.0017926475 -0.00028426962 -410.48007 0 207400 -410.48007 -410.48007 9.6927899e-05 0.00026914542 2.6254725e-05 -4.6164436e-06 -410.48007 0 207500 -410.48007 -410.48007 3.6412727e-06 4.1265966e-07 5.0051649e-06 5.5059936e-06 -410.48007 0 207600 -410.48007 -410.48007 -3.6510546e-08 -1.9467436e-07 1.6147007e-07 -7.6327347e-08 -410.48007 0 207670 -410.48007 -410.48007 -1.493527e-09 4.8051556e-10 -2.834254e-09 -2.1268425e-09 -410.48007 0 Loop time of 0.906018 on 1 procs for 825 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47841784 -410.48007184 -410.48007184 Force two-norm initial, final = 0.496884 4.43023e-12 Force max component initial, final = 0.431426 2.42375e-12 Final line search alpha, max atom move = 1 2.42375e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74098 | 0.74098 | 0.74098 | 0.0 | 81.78 Neigh | 0.059084 | 0.059084 | 0.059084 | 0.0 | 6.52 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 2.08 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Other | | 0.08615 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207670 -410.51542 -410.51542 -107.23779 -206.73324 248.28589 -363.26602 -410.51542 0 207700 -410.51611 -410.51611 -15.573522 -77.689652 -0.72723224 31.69632 -410.51611 0 207800 -410.51616 -410.51616 -0.06883811 -2.7397017 2.6990235 -0.16583613 -410.51616 0 207900 -410.51616 -410.51616 -0.28853336 1.3087976 -1.915011 -0.25938668 -410.51616 0 208000 -410.51616 -410.51616 -0.34060847 -0.46628669 -0.049599149 -0.50593957 -410.51616 0 208100 -410.51616 -410.51616 0.0011164887 0.0024260304 0.007846726 -0.0069232903 -410.51616 0 208106 -410.51616 -410.51616 0.0061227649 -0.011289073 0.018189161 0.011468207 -410.51616 0 Loop time of 0.654497 on 1 procs for 436 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515416062 -410.516160353 -410.516160353 Force two-norm initial, final = 0.428258 2.08837e-05 Force max component initial, final = 0.310701 1.55523e-05 Final line search alpha, max atom move = 1 1.55523e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51423 | 0.51423 | 0.51423 | 0.0 | 78.57 Neigh | 0.078201 | 0.078201 | 0.078201 | 0.0 | 11.95 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 1.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.07 Other | | 0.04959 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208106 -410.52681 -410.52681 -33.39826 -282.54376 287.17709 -104.82812 -410.52681 0 208200 -410.52695 -410.52695 1.281589 -1.089992 3.4793967 1.4553624 -410.52695 0 208300 -410.52695 -410.52695 0.75813067 -0.10746008 1.4526062 0.92924588 -410.52695 0 208400 -410.52695 -410.52695 0.42358387 0.56654983 0.43931646 0.26488532 -410.52695 0 208500 -410.52695 -410.52695 0.24516067 0.48412678 0.56880641 -0.31745119 -410.52695 0 208600 -410.52695 -410.52695 -0.35840152 -0.7949156 0.15750099 -0.43778994 -410.52695 0 208700 -410.52695 -410.52695 -0.016058587 -0.099393215 -0.12566998 0.17688743 -410.52695 0 208800 -410.52695 -410.52695 -0.227512 -0.1941716 -0.35961409 -0.12875031 -410.52695 0 208900 -410.52695 -410.52695 -0.00065715415 0.0049265832 0.0046086468 -0.011506692 -410.52695 0 208990 -410.52695 -410.52695 3.3846686e-05 -8.0260719e-06 4.3145555e-05 6.6420574e-05 -410.52695 0 Loop time of 1.00326 on 1 procs for 884 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526809292 -410.526949262 -410.526949262 Force two-norm initial, final = 0.357734 7.70341e-08 Force max component initial, final = 0.245601 5.68061e-08 Final line search alpha, max atom move = 1 5.68061e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85188 | 0.85188 | 0.85188 | 0.0 | 84.91 Neigh | 0.01962 | 0.01962 | 0.01962 | 0.0 | 1.96 Comm | 0.032312 | 0.032312 | 0.032312 | 0.0 | 3.22 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.09 Other | | 0.0984 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208990 -410.515 -410.515 33.964332 -336.72394 310.78739 127.82954 -410.515 0 209000 -410.51515 -410.51515 20.320453 17.734063 21.561799 21.665498 -410.51515 0 209100 -410.51518 -410.51518 -0.32925129 -0.33756394 -0.49136638 -0.15882353 -410.51518 0 209200 -410.51518 -410.51518 -0.079391406 -0.052878176 -0.038252591 -0.14704345 -410.51518 0 209225 -410.51518 -410.51518 -0.071433555 -0.080208359 -0.1089429 -0.025149409 -410.51518 0 Loop time of 0.161767 on 1 procs for 235 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515000128 -410.515180083 -410.515180083 Force two-norm initial, final = 0.408788 0.00017782 Force max component initial, final = 0.287968 9.31469e-05 Final line search alpha, max atom move = 1 9.31469e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12625 | 0.12625 | 0.12625 | 0.0 | 78.04 Neigh | 0.012279 | 0.012279 | 0.012279 | 0.0 | 7.59 Comm | 0.0061285 | 0.0061285 | 0.0061285 | 0.0 | 3.79 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.13 Other | | 0.01685 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209225 -410.48007 -410.48007 105.41738 15.363545 -59.399462 360.28806 -410.48007 0 209300 -410.48071 -410.48071 9.618195 1.4260424 13.837246 13.591297 -410.48071 0 209400 -410.48072 -410.48072 -0.062686702 -0.12372043 -0.090570808 0.026231134 -410.48072 0 209500 -410.48072 -410.48072 -0.093763719 -0.11942694 -0.10265991 -0.059204307 -410.48072 0 209600 -410.48072 -410.48072 0.0055175539 0.034011524 0.040083173 -0.057542035 -410.48072 0 209700 -410.48072 -410.48072 -5.7962683e-05 -5.4128368e-05 -6.9778484e-05 -4.9981198e-05 -410.48072 0 209800 -410.48072 -410.48072 -1.1492735e-09 -2.8445035e-08 8.1451124e-09 1.6852102e-08 -410.48072 0 209839 -410.48072 -410.48072 5.7266842e-09 1.3716351e-08 5.8015877e-09 -2.3378863e-09 -410.48072 0 Loop time of 0.64111 on 1 procs for 614 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480068945 -410.480720429 -410.480720429 Force two-norm initial, final = 0.328319 1.37175e-11 Force max component initial, final = 0.308128 1.17318e-11 Final line search alpha, max atom move = 1 1.17318e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5345 | 0.5345 | 0.5345 | 0.0 | 83.37 Neigh | 0.017439 | 0.017439 | 0.017439 | 0.0 | 2.72 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 2.33 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.09 Other | | 0.07354 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209839 -410.44491 -410.44491 71.407683 -356.79007 267.92042 303.09269 -410.44491 0 209900 -410.44566 -410.44566 11.856739 7.7363654 14.364597 13.469255 -410.44566 0 210000 -410.44567 -410.44567 0.88853987 1.7594287 -0.71806404 1.6242549 -410.44567 0 210100 -410.44568 -410.44568 -0.038116842 -0.10578613 0.051506946 -0.06007134 -410.44568 0 210200 -410.44568 -410.44568 0.018270601 0.017663843 0.01658954 0.020558421 -410.44568 0 210300 -410.44568 -410.44568 -7.6561688e-08 -6.725246e-07 -8.5358182e-07 1.2964214e-06 -410.44568 0 210400 -410.44568 -410.44568 -2.2440348e-08 -4.9404233e-08 -2.3410571e-08 5.4937605e-09 -410.44568 0 210418 -410.44568 -410.44568 -2.1230363e-09 -2.1844079e-09 -9.2511913e-09 5.0664903e-09 -410.44568 0 Loop time of 0.524921 on 1 procs for 579 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444913106 -410.445675169 -410.445675169 Force two-norm initial, final = 0.472121 1.1641e-11 Force max component initial, final = 0.305161 7.91146e-12 Final line search alpha, max atom move = 1 7.91146e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42448 | 0.42448 | 0.42448 | 0.0 | 80.87 Neigh | 0.026368 | 0.026368 | 0.026368 | 0.0 | 5.02 Comm | 0.027839 | 0.027839 | 0.027839 | 0.0 | 5.30 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.11 Other | | 0.04553 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210418 -410.40049 -410.40049 92.408194 -355.0555 249.50254 382.77755 -410.40049 0 210500 -410.40145 -410.40145 -0.33051376 -0.52024118 9.774514 -10.245814 -410.40145 0 210600 -410.40146 -410.40146 -0.41184759 0.56304882 -2.3753939 0.57680236 -410.40146 0 210700 -410.40146 -410.40146 0.1844138 -1.3264841 1.375486 0.50423949 -410.40146 0 210800 -410.40146 -410.40146 -0.18487223 -0.076658358 -0.33054273 -0.14741561 -410.40146 0 210900 -410.40146 -410.40146 -0.39427071 -0.35013783 -0.42173194 -0.41094237 -410.40146 0 210975 -410.40146 -410.40146 0.0093292159 0.010089225 0.008870928 0.0090274949 -410.40146 0 Loop time of 0.502146 on 1 procs for 557 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400489558 -410.401458723 -410.401458723 Force two-norm initial, final = 0.510772 1.72198e-05 Force max component initial, final = 0.327414 8.63312e-06 Final line search alpha, max atom move = 1 8.63312e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39654 | 0.39654 | 0.39654 | 0.0 | 78.97 Neigh | 0.015929 | 0.015929 | 0.015929 | 0.0 | 3.17 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 2.94 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.07419 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210975 -410.353 -410.353 101.98194 -330.40818 222.83561 413.51839 -410.353 0 211000 -410.35403 -410.35403 97.669245 112.03499 73.129822 107.84292 -410.35403 0 211100 -410.35414 -410.35414 -2.2383597 -16.342346 31.297392 -21.670124 -410.35414 0 211200 -410.35415 -410.35415 0.42233204 0.096383069 0.072702189 1.0979109 -410.35415 0 211300 -410.35415 -410.35415 -0.19091179 -0.69456498 0.15655239 -0.034722772 -410.35415 0 211400 -410.35415 -410.35415 -0.00545229 -0.013655284 -0.0071638763 0.0044622902 -410.35415 0 211500 -410.35415 -410.35415 -1.1245198e-05 8.6189638e-06 -2.3573363e-05 -1.8781194e-05 -410.35415 0 211600 -410.35415 -410.35415 4.3820429e-09 1.8500181e-09 -2.4599749e-08 3.5895859e-08 -410.35415 0 211700 -410.35415 -410.35415 2.3266136e-08 8.5663127e-09 3.0609734e-08 3.0622362e-08 -410.35415 0 211724 -410.35415 -410.35415 4.7277072e-09 1.0187724e-09 6.1657752e-09 6.9985741e-09 -410.35415 0 Loop time of 0.648101 on 1 procs for 749 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353003126 -410.354151386 -410.354151386 Force two-norm initial, final = 0.509633 8.40149e-12 Force max component initial, final = 0.353733 5.98597e-12 Final line search alpha, max atom move = 1 5.98597e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4937 | 0.4937 | 0.4937 | 0.0 | 76.18 Neigh | 0.055031 | 0.055031 | 0.055031 | 0.0 | 8.49 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 3.11 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.12 Other | | 0.07824 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211724 -410.30803 -410.30803 97.540382 -284.66562 186.27282 391.01394 -410.30803 0 211800 -410.30899 -410.30899 4.6743903 1.4979897 2.7920672 9.7331141 -410.30899 0 211900 -410.309 -410.309 -0.6299565 -1.4559408 0.023415101 -0.45734384 -410.309 0 212000 -410.309 -410.309 -0.13562641 -0.20399949 -0.054975482 -0.14790426 -410.309 0 212100 -410.309 -410.309 -0.069527251 -0.69183134 1.0480505 -0.56480094 -410.309 0 212200 -410.309 -410.309 -0.05043949 -0.038571415 -0.037007485 -0.075739569 -410.309 0 212300 -410.309 -410.309 0.0032519367 0.0065249784 0.0036635 -0.00043266833 -410.309 0 212400 -410.309 -410.309 -0.014472391 -0.017729873 -0.012391941 -0.013295358 -410.309 0 212500 -410.309 -410.309 -0.00037556988 -0.00044416042 -0.00045540563 -0.00022714357 -410.309 0 212600 -410.309 -410.309 -5.1401177e-08 2.3815747e-08 -5.0039142e-08 -1.2798014e-07 -410.309 0 212700 -410.309 -410.309 6.4949325e-10 7.0187167e-10 7.7040926e-10 4.7619881e-10 -410.309 0 212754 -410.309 -410.309 1.3019575e-09 2.8834125e-09 1.1735654e-09 -1.5110548e-10 -410.309 0 Loop time of 1.22433 on 1 procs for 1030 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.308026133 -410.308995933 -410.308995933 Force two-norm initial, final = 0.461529 3.13163e-12 Force max component initial, final = 0.334523 2.46757e-12 Final line search alpha, max atom move = 1 2.46757e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0255 | 1.0255 | 1.0255 | 0.0 | 83.76 Neigh | 0.015303 | 0.015303 | 0.015303 | 0.0 | 1.25 Comm | 0.040858 | 0.040858 | 0.040858 | 0.0 | 3.34 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.09 Other | | 0.1414 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212754 -410.26893 -410.26893 147.23599 -175.35121 178.65151 438.40767 -410.26893 0 212800 -410.2698 -410.2698 38.444448 0.54950711 61.024885 53.758952 -410.2698 0 212900 -410.26984 -410.26984 1.5874711 0.66289986 -0.81576051 4.915274 -410.26984 0 213000 -410.26985 -410.26985 -0.14423468 -1.7608649 0.16361882 1.1645421 -410.26985 0 213100 -410.26985 -410.26985 -0.1281146 -0.92608905 0.015901902 0.52584334 -410.26985 0 213200 -410.26985 -410.26985 -0.24432291 -0.28487162 -0.20789753 -0.24019959 -410.26985 0 213300 -410.26985 -410.26985 0.0020352034 0.00093881783 0.0075901973 -0.0024234048 -410.26985 0 213400 -410.26985 -410.26985 -1.7778283e-05 0.00081766172 -0.00090506361 3.4067036e-05 -410.26985 0 213500 -410.26985 -410.26985 -1.1579746e-05 -1.4507189e-05 -6.3683143e-06 -1.3863736e-05 -410.26985 0 213600 -410.26985 -410.26985 8.6072093e-08 3.1789664e-08 1.4725231e-07 7.9174301e-08 -410.26985 0 213646 -410.26985 -410.26985 1.691839e-08 1.894721e-08 1.0542751e-08 2.1265207e-08 -410.26985 0 Loop time of 0.808508 on 1 procs for 892 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268929716 -410.269845979 -410.269845979 Force two-norm initial, final = 0.448238 3.0007e-11 Force max component initial, final = 0.3751 1.81931e-11 Final line search alpha, max atom move = 1 1.81931e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64204 | 0.64204 | 0.64204 | 0.0 | 79.41 Neigh | 0.026392 | 0.026392 | 0.026392 | 0.0 | 3.26 Comm | 0.035131 | 0.035131 | 0.035131 | 0.0 | 4.35 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.11 Other | | 0.1039 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213646 -410.2398 -410.2398 116.47406 -118.6186 130.38551 337.65525 -410.2398 0 213700 -410.24033 -410.24033 -24.80433 -68.33017 40.332755 -46.415574 -410.24033 0 213800 -410.24034 -410.24034 -1.1224701 -0.89081799 -0.82158677 -1.6550057 -410.24034 0 213900 -410.24035 -410.24035 -1.5721022 -1.2316097 -2.1147618 -1.369935 -410.24035 0 214000 -410.24035 -410.24035 -3.4872329 -0.50926535 -4.8762164 -5.0762168 -410.24035 0 214100 -410.24035 -410.24035 -0.076978888 -0.42815916 -0.67074957 0.86797206 -410.24035 0 214200 -410.24035 -410.24035 0.24196575 0.44513974 0.28551066 -0.0047531497 -410.24035 0 214300 -410.24035 -410.24035 -0.039890917 -0.054073527 -0.10847743 0.042878204 -410.24035 0 214400 -410.24035 -410.24035 0.014444529 -0.07083212 -0.012834118 0.12699982 -410.24035 0 214403 -410.24035 -410.24035 -0.0014369977 0.027234946 -0.03632865 0.0047827116 -410.24035 0 Loop time of 0.630508 on 1 procs for 757 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239801201 -410.240346555 -410.240346555 Force two-norm initial, final = 0.338698 4.53974e-05 Force max component initial, final = 0.288932 3.10881e-05 Final line search alpha, max atom move = 1 3.10881e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50261 | 0.50261 | 0.50261 | 0.0 | 79.72 Neigh | 0.014807 | 0.014807 | 0.014807 | 0.0 | 2.35 Comm | 0.018954 | 0.018954 | 0.018954 | 0.0 | 3.01 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.12 Other | | 0.0932 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214403 -410.22106 -410.22106 83.802646 -46.434319 77.450242 220.39202 -410.22106 0 214500 -410.22128 -410.22128 -0.46722991 3.4061892 -0.31081738 -4.4970616 -410.22128 0 214600 -410.22128 -410.22128 -0.10075503 -0.42544686 -0.17531437 0.29849612 -410.22128 0 214700 -410.22128 -410.22128 -0.059351741 -0.15436266 -0.00065763787 -0.023034926 -410.22128 0 214800 -410.22128 -410.22128 -0.02094631 -0.027608831 -0.018942906 -0.016287193 -410.22128 0 214900 -410.22128 -410.22128 -0.00022821217 -0.00015035947 -0.00031494501 -0.00021933202 -410.22128 0 215000 -410.22128 -410.22128 -5.4913373e-06 -2.2706547e-05 1.1561095e-05 -5.3285602e-06 -410.22128 0 215100 -410.22128 -410.22128 -3.8262799e-07 -1.3918747e-06 1.0569063e-07 1.3830008e-07 -410.22128 0 215200 -410.22128 -410.22128 6.1777315e-09 3.5459828e-09 4.1126042e-09 1.0874608e-08 -410.22128 0 215234 -410.22128 -410.22128 -3.7862863e-11 -3.3557523e-09 -1.0445205e-09 4.2866842e-09 -410.22128 0 Loop time of 0.818888 on 1 procs for 831 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221058821 -410.221284356 -410.221284356 Force two-norm initial, final = 0.212153 5.04383e-12 Force max component initial, final = 0.188608 3.66838e-12 Final line search alpha, max atom move = 1 3.66838e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69303 | 0.69303 | 0.69303 | 0.0 | 84.63 Neigh | 0.022866 | 0.022866 | 0.022866 | 0.0 | 2.79 Comm | 0.020613 | 0.020613 | 0.020613 | 0.0 | 2.52 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.11 Other | | 0.08135 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215234 -410.21423 -410.21423 45.559301 16.703404 28.850102 91.124398 -410.21423 0 215300 -410.21428 -410.21428 -0.61367645 -1.5570599 -0.2704206 -0.013548816 -410.21428 0 215400 -410.21428 -410.21428 -1.2168705 0.24376806 -1.1637791 -2.7306006 -410.21428 0 215500 -410.21428 -410.21428 -0.63658204 0.082328904 -1.6304 -0.36167505 -410.21428 0 215600 -410.21428 -410.21428 0.027248202 0.12652875 0.20084526 -0.24562941 -410.21428 0 215666 -410.21428 -410.21428 -0.023679981 -0.0099182543 -0.055375441 -0.005746247 -410.21428 0 Loop time of 0.318399 on 1 procs for 432 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21423047 -410.214277645 -410.214277645 Force two-norm initial, final = 0.0871883 5.97036e-05 Force max component initial, final = 0.0779881 4.73946e-05 Final line search alpha, max atom move = 1 4.73946e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26496 | 0.26496 | 0.26496 | 0.0 | 83.22 Neigh | 0.0068808 | 0.0068808 | 0.0068808 | 0.0 | 2.16 Comm | 0.01082 | 0.01082 | 0.01082 | 0.0 | 3.40 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.14 Other | | 0.03523 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215666 -410.21868 -410.21868 -34.435068 -14.773738 -24.518918 -64.01255 -410.21868 0 215700 -410.21871 -410.21871 -0.27692021 -2.5297107 2.9744179 -1.2754678 -410.21871 0 215800 -410.21871 -410.21871 -0.28093058 -0.71226955 -0.082965229 -0.047556967 -410.21871 0 215900 -410.21871 -410.21871 -0.47760366 -0.37123076 -0.94532392 -0.1162563 -410.21871 0 216000 -410.21871 -410.21871 -0.010870642 -0.0049276464 0.024807981 -0.05249226 -410.21871 0 216100 -410.21871 -410.21871 3.1006762e-05 0.00016353187 -2.00865e-05 -5.042508e-05 -410.21871 0 216200 -410.21871 -410.21871 6.9610336e-05 6.6894473e-05 9.1065956e-06 0.00013282994 -410.21871 0 216300 -410.21871 -410.21871 8.4373047e-07 -2.4120238e-07 1.8454208e-06 9.2697304e-07 -410.21871 0 216400 -410.21871 -410.21871 4.5634889e-09 3.4122582e-09 5.0342343e-09 5.2439741e-09 -410.21871 0 216435 -410.21871 -410.21871 -1.6918002e-09 -3.0050858e-09 -2.3600281e-09 2.897133e-10 -410.21871 0 Loop time of 0.675658 on 1 procs for 769 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218679103 -410.218714595 -410.218714595 Force two-norm initial, final = 0.0646781 3.96976e-12 Force max component initial, final = 0.0547866 2.57192e-12 Final line search alpha, max atom move = 1 2.57192e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59635 | 0.59635 | 0.59635 | 0.0 | 88.26 Neigh | 0.0025151 | 0.0025151 | 0.0025151 | 0.0 | 0.37 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 2.62 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.11 Other | | 0.05816 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216435 -410.23496 -410.23496 -71.730485 46.292282 -71.655146 -189.82859 -410.23496 0 216500 -410.23515 -410.23515 -3.159083 -18.302191 -0.29262719 9.117569 -410.23515 0 216600 -410.23516 -410.23516 -0.032329009 -0.65816741 0.36828656 0.19289383 -410.23516 0 216700 -410.23516 -410.23516 0.080607206 0.050013434 0.098943312 0.092864873 -410.23516 0 216800 -410.23516 -410.23516 0.0029706671 -0.0019394646 -0.0048193667 0.015670832 -410.23516 0 216900 -410.23516 -410.23516 2.1300999e-06 9.6329745e-06 9.1093877e-06 -1.2352063e-05 -410.23516 0 216911 -410.23516 -410.23516 -1.6363475e-06 -1.6427576e-06 -1.6984926e-06 -1.5677923e-06 -410.23516 0 Loop time of 0.415601 on 1 procs for 476 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.234964974 -410.235156965 -410.235156965 Force two-norm initial, final = 0.186429 2.92904e-09 Force max component initial, final = 0.162465 1.45359e-09 Final line search alpha, max atom move = 1 1.45359e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3371 | 0.3371 | 0.3371 | 0.0 | 81.11 Neigh | 0.010253 | 0.010253 | 0.010253 | 0.0 | 2.47 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 2.67 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.05659 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216911 -410.26147 -410.26147 -102.53996 114.89769 -121.71558 -300.80199 -410.26147 0 217000 -410.26194 -410.26194 1.6789441 0.20808265 -0.6010112 5.4297608 -410.26194 0 217100 -410.26195 -410.26195 1.8820494 0.075044799 2.0678297 3.5032736 -410.26195 0 217200 -410.26195 -410.26195 1.4156451 1.6110579 1.1255248 1.5103526 -410.26195 0 217300 -410.26195 -410.26195 -1.5811964 -1.8250212 0.039656367 -2.9582243 -410.26195 0 217400 -410.26195 -410.26195 -0.2971711 0.23038657 -0.55877027 -0.56312962 -410.26195 0 217500 -410.26195 -410.26195 -0.025987747 -0.048253812 -0.029444364 -0.00026506364 -410.26195 0 217600 -410.26195 -410.26195 -0.10070713 -0.029338756 -0.058532009 -0.21425064 -410.26195 0 217700 -410.26195 -410.26195 -0.001581915 -0.014878483 0.01074025 -0.00060751266 -410.26195 0 217731 -410.26195 -410.26195 9.1385174e-05 0.00056637576 -0.00020871735 -8.3502886e-05 -410.26195 0 Loop time of 0.662478 on 1 procs for 820 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26146535 -410.261950195 -410.261950195 Force two-norm initial, final = 0.307006 5.23505e-07 Force max component initial, final = 0.257426 4.84614e-07 Final line search alpha, max atom move = 1 4.84614e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51685 | 0.51685 | 0.51685 | 0.0 | 78.02 Neigh | 0.031379 | 0.031379 | 0.031379 | 0.0 | 4.74 Comm | 0.034483 | 0.034483 | 0.034483 | 0.0 | 5.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.07884 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217731 -410.29745 -410.29745 -130.94346 166.18467 -166.12451 -392.89054 -410.29745 0 217800 -410.29825 -410.29825 4.9085099 -3.9399131 10.494048 8.1713948 -410.29825 0 217900 -410.29828 -410.29828 -2.4269196 -0.76783909 -6.819856 0.30693625 -410.29828 0 218000 -410.29828 -410.29828 0.45939982 -0.42392766 1.4308405 0.37128664 -410.29828 0 218100 -410.29828 -410.29828 0.022470764 0.0048492501 0.039459693 0.023103349 -410.29828 0 218200 -410.29828 -410.29828 0.035886147 0.034843671 0.015037666 0.057777104 -410.29828 0 218300 -410.29828 -410.29828 -0.0034259514 -0.0034257755 -0.0012788117 -0.0055732668 -410.29828 0 218347 -410.29828 -410.29828 2.4217855e-06 0.00010664468 5.7656253e-05 -0.00015703558 -410.29828 0 Loop time of 0.495499 on 1 procs for 616 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297454843 -410.298276712 -410.298276712 Force two-norm initial, final = 0.407412 4.12974e-07 Force max component initial, final = 0.336205 1.34388e-07 Final line search alpha, max atom move = 1 1.34388e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40328 | 0.40328 | 0.40328 | 0.0 | 81.39 Neigh | 0.024988 | 0.024988 | 0.024988 | 0.0 | 5.04 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 3.60 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.12 Other | | 0.04866 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218347 -410.33944 -410.33944 -117.37584 266.77022 -196.62888 -422.26886 -410.33944 0 218400 -410.34048 -410.34048 50.597326 47.157447 58.553497 46.081032 -410.34048 0 218500 -410.34051 -410.34051 3.8232336 3.6726478 4.251383 3.54567 -410.34051 0 218600 -410.34051 -410.34051 -0.0061422987 -0.15115523 -0.010240769 0.1429691 -410.34051 0 218700 -410.34051 -410.34051 -8.6981582e-07 -0.00012260572 0.0001291448 -9.1485326e-06 -410.34051 0 218800 -410.34051 -410.34051 1.2368713e-07 1.0958585e-07 1.4263889e-07 1.1883664e-07 -410.34051 0 218834 -410.34051 -410.34051 1.5035254e-09 5.2242596e-09 3.0408557e-09 -3.7545391e-09 -410.34051 0 Loop time of 0.518577 on 1 procs for 487 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339435345 -410.340512497 -410.340512497 Force two-norm initial, final = 0.475898 1.39115e-11 Force max component initial, final = 0.361305 4.46854e-12 Final line search alpha, max atom move = 1 4.46854e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37753 | 0.37753 | 0.37753 | 0.0 | 72.80 Neigh | 0.052495 | 0.052495 | 0.052495 | 0.0 | 10.12 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 2.63 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.07428 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218834 -410.38407 -410.38407 -139.68637 289.38834 -225.68051 -482.76693 -410.38407 0 218900 -410.38524 -410.38524 2.3618998 0.85641775 -12.129172 18.358454 -410.38524 0 219000 -410.38527 -410.38527 0.18896631 -0.91297665 0.88632783 0.59354774 -410.38527 0 219100 -410.38527 -410.38527 -0.45828365 -1.0290563 -0.64084746 0.29505281 -410.38527 0 219200 -410.38527 -410.38527 0.00416275 0.0034058941 0.0032008815 0.0058814744 -410.38527 0 219300 -410.38527 -410.38527 -0.0041001476 -0.0037988627 -0.0042430539 -0.0042585262 -410.38527 0 219400 -410.38527 -410.38527 -3.9174142e-07 -4.283223e-07 -3.7310461e-07 -3.7379734e-07 -410.38527 0 219500 -410.38527 -410.38527 4.647268e-09 -1.1501042e-08 7.6688514e-09 1.7773995e-08 -410.38527 0 219567 -410.38527 -410.38527 -1.6538468e-08 -2.4757447e-08 -2.2144564e-08 -2.7133921e-09 -410.38527 0 Loop time of 0.637751 on 1 procs for 733 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384071669 -410.38526604 -410.38526604 Force two-norm initial, final = 0.535805 2.86491e-11 Force max component initial, final = 0.413024 2.1173e-11 Final line search alpha, max atom move = 1 2.1173e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53584 | 0.53584 | 0.53584 | 0.0 | 84.02 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 3.84 Comm | 0.018804 | 0.018804 | 0.018804 | 0.0 | 2.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.12 Other | | 0.05775 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219567 -410.42727 -410.42727 -133.9279 313.62702 -251.29775 -464.11296 -410.42727 0 219600 -410.42835 -410.42835 20.11252 14.984715 54.310455 -8.9576115 -410.42835 0 219700 -410.4284 -410.4284 -0.083906167 0.10962361 -0.30082342 -0.060518688 -410.4284 0 219800 -410.4284 -410.4284 0.023785873 -0.075060443 0.11679313 0.02962493 -410.4284 0 219900 -410.4284 -410.4284 0.010294991 -0.0038609208 0.06289815 -0.028152256 -410.4284 0 220000 -410.4284 -410.4284 0.0013491641 0.00099241446 0.003535825 -0.0004807471 -410.4284 0 220048 -410.4284 -410.4284 -0.00021880567 0.00059871552 -0.0013805803 0.0001254478 -410.4284 0 Loop time of 0.41663 on 1 procs for 481 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427269172 -410.428395762 -410.428395762 Force two-norm initial, final = 0.540338 1.29554e-06 Force max component initial, final = 0.397022 1.18109e-06 Final line search alpha, max atom move = 1 1.18109e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32811 | 0.32811 | 0.32811 | 0.0 | 78.75 Neigh | 0.038311 | 0.038311 | 0.038311 | 0.0 | 9.20 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 3.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.0371 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220048 -410.46285 -410.46285 -103.39852 331.67695 -274.04507 -367.82743 -410.46285 0 220100 -410.46359 -410.46359 2.9390037 32.758575 -29.246432 5.3048676 -410.46359 0 220200 -410.46362 -410.46362 -1.7927755 4.4152145 -5.8120164 -3.9815246 -410.46362 0 220300 -410.46363 -410.46363 0.78643535 2.6627416 -0.087661243 -0.21577429 -410.46363 0 220400 -410.46363 -410.46363 -0.11628927 0.051729536 -0.357505 -0.043092358 -410.46363 0 220500 -410.46363 -410.46363 -0.17666898 -0.1753203 -0.12835773 -0.22632891 -410.46363 0 220600 -410.46363 -410.46363 0.013980575 -0.065333876 0.14499489 -0.03771929 -410.46363 0 220700 -410.46363 -410.46363 0.0018056564 0.0017731601 0.00096075667 0.0026830525 -410.46363 0 220800 -410.46363 -410.46363 2.1961449e-05 1.8665294e-05 3.3451638e-05 1.3767415e-05 -410.46363 0 220900 -410.46363 -410.46363 -9.4876891e-10 8.4193187e-09 -2.8424425e-08 1.71588e-08 -410.46363 0 220950 -410.46363 -410.46363 -5.5806382e-09 -9.4234614e-10 -9.1121585e-09 -6.68741e-09 -410.46363 0 Loop time of 0.643471 on 1 procs for 902 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462850805 -410.463625532 -410.463625532 Force two-norm initial, final = 0.494863 1.14055e-11 Force max component initial, final = 0.314623 7.7951e-12 Final line search alpha, max atom move = 1 7.7951e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52291 | 0.52291 | 0.52291 | 0.0 | 81.26 Neigh | 0.029441 | 0.029441 | 0.029441 | 0.0 | 4.58 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 3.48 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.14 Other | | 0.06761 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220950 -410.48283 -410.48283 -55.712855 313.6209 -274.96003 -205.79944 -410.48283 0 221000 -410.48313 -410.48313 3.2489399 5.7596614 5.3335914 -1.3464331 -410.48313 0 221100 -410.48314 -410.48314 -0.23126189 0.25516968 -1.1861827 0.23722736 -410.48314 0 221200 -410.48314 -410.48314 -0.014952972 -0.075249539 0.18034729 -0.14995667 -410.48314 0 221300 -410.48314 -410.48314 0.00049704207 -0.0025743786 -0.0016852054 0.0057507102 -410.48314 0 221311 -410.48314 -410.48314 -7.8964512e-06 -0.00030040682 -0.00028534129 0.00056205876 -410.48314 0 Loop time of 0.445205 on 1 procs for 361 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482830549 -410.483135838 -410.483135838 Force two-norm initial, final = 0.402273 1.13194e-06 Force max component initial, final = 0.268235 4.80751e-07 Final line search alpha, max atom move = 1 4.80751e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35978 | 0.35978 | 0.35978 | 0.0 | 80.81 Neigh | 0.012106 | 0.012106 | 0.012106 | 0.0 | 2.72 Comm | 0.0093901 | 0.0093901 | 0.0093901 | 0.0 | 2.11 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.08 Other | | 0.06349 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221311 -410.48194 -410.48194 -30.376016 252.43914 -273.85524 -69.711944 -410.48194 0 221400 -410.48201 -410.48201 0.21744804 0.17439031 0.19792963 0.28002417 -410.48201 0 221500 -410.48201 -410.48201 -0.42706683 -0.39380187 -0.2391665 -0.64823212 -410.48201 0 221600 -410.48201 -410.48201 -0.084509481 0.043296043 -0.13768386 -0.15914063 -410.48201 0 221700 -410.48201 -410.48201 0.012364651 0.010269111 0.01023792 0.016586923 -410.48201 0 221766 -410.48201 -410.48201 0.00029938433 0.0011169505 0.00096759563 -0.0011863931 -410.48201 0 Loop time of 0.349032 on 1 procs for 455 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.481939013 -410.482008836 -410.482008836 Force two-norm initial, final = 0.324467 2.33429e-06 Force max component initial, final = 0.234214 1.01467e-06 Final line search alpha, max atom move = 1 1.01467e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29315 | 0.29315 | 0.29315 | 0.0 | 83.99 Neigh | 0.0035126 | 0.0035126 | 0.0035126 | 0.0 | 1.01 Comm | 0.011881 | 0.011881 | 0.011881 | 0.0 | 3.40 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.15 Other | | 0.03985 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221766 -410.45714 -410.45714 63.624223 203.4345 -243.55751 230.99568 -410.45714 0 221800 -410.45762 -410.45762 -56.212968 -27.661817 -87.382043 -53.595042 -410.45762 0 221900 -410.45766 -410.45766 8.8949421 6.3260051 13.555378 6.8034427 -410.45766 0 222000 -410.45766 -410.45766 -1.1562378 0.54399403 -2.801449 -1.2112583 -410.45766 0 222100 -410.45766 -410.45766 0.81866299 -0.35958566 1.2853813 1.5301934 -410.45766 0 222200 -410.45766 -410.45766 0.15281651 0.034101257 0.22644154 0.19790675 -410.45766 0 222300 -410.45766 -410.45766 0.00071432909 -0.0052340346 4.0457793e-05 0.0073365641 -410.45766 0 222400 -410.45766 -410.45766 -3.5814321e-05 -0.00017463134 -0.00053958204 0.00060677042 -410.45766 0 222500 -410.45766 -410.45766 -0.00010947268 -0.00010604641 -0.00018407551 -3.8296124e-05 -410.45766 0 222600 -410.45766 -410.45766 -1.3942466e-08 4.0224296e-09 -5.4586521e-08 8.7366924e-09 -410.45766 0 222637 -410.45766 -410.45766 -1.5458876e-08 -1.285979e-08 -1.7364011e-08 -1.6152827e-08 -410.45766 0 Loop time of 0.637911 on 1 procs for 871 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457139926 -410.457662934 -410.457662934 Force two-norm initial, final = 0.345779 2.32213e-11 Force max component initial, final = 0.208296 1.48539e-11 Final line search alpha, max atom move = 1 1.48539e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.517 | 0.517 | 0.517 | 0.0 | 81.05 Neigh | 0.026891 | 0.026891 | 0.026891 | 0.0 | 4.22 Comm | 0.022329 | 0.022329 | 0.022329 | 0.0 | 3.50 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.15 Other | | 0.07059 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222637 -410.40761 -410.40761 198.60907 154.4255 -187.83484 629.23656 -410.40761 0 222700 -410.40931 -410.40931 3.7015444 -10.476322 12.47866 9.102295 -410.40931 0 222800 -410.40934 -410.40934 -1.422227 -1.477095 -2.0660394 -0.72354675 -410.40934 0 222900 -410.40934 -410.40934 0.27960358 0.30195677 0.4105708 0.12628318 -410.40934 0 223000 -410.40934 -410.40934 -0.00064059882 0.0027369625 -0.004257412 -0.00040134688 -410.40934 0 223036 -410.40934 -410.40934 -0.00098246268 -0.0012990181 -0.00088573645 -0.00076263345 -410.40934 0 Loop time of 0.490959 on 1 procs for 399 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40761107 -410.409339217 -410.409339217 Force two-norm initial, final = 0.598695 1.73683e-06 Force max component initial, final = 0.538164 1.11115e-06 Final line search alpha, max atom move = 1 1.11115e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36505 | 0.36505 | 0.36505 | 0.0 | 74.35 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 4.51 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 2.34 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.09176 | | | 18.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223036 -410.33623 -410.33623 214.61694 23.632733 -148.56683 768.78491 -410.33623 0 223100 -410.33918 -410.33918 -1.0418321 -22.315451 -2.115725 21.30568 -410.33918 0 223200 -410.33923 -410.33923 -2.0070356 -0.96190944 1.8412504 -6.9004478 -410.33923 0 223300 -410.33923 -410.33923 0.50106871 -1.2418281 2.247523 0.49751123 -410.33923 0 223400 -410.33923 -410.33923 0.0054872695 -0.020791724 -0.017803129 0.055056662 -410.33923 0 223500 -410.33923 -410.33923 1.656816e-06 -6.814871e-06 -2.4460035e-05 3.6245355e-05 -410.33923 0 223600 -410.33923 -410.33923 -6.6761889e-09 -1.5912072e-07 1.0639954e-07 3.2692617e-08 -410.33923 0 223700 -410.33923 -410.33923 -1.4990146e-08 1.9576198e-08 -2.9346772e-08 -3.5199862e-08 -410.33923 0 223775 -410.33923 -410.33923 -1.3182307e-09 -2.1433504e-09 3.6398729e-10 -2.1753289e-09 -410.33923 0 Loop time of 1.14767 on 1 procs for 739 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336228297 -410.339233174 -410.339233174 Force two-norm initial, final = 0.705267 2.89158e-12 Force max component initial, final = 0.657613 1.86043e-12 Final line search alpha, max atom move = 1 1.86043e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91653 | 0.91653 | 0.91653 | 0.0 | 79.86 Neigh | 0.056496 | 0.056496 | 0.056496 | 0.0 | 4.92 Comm | 0.054481 | 0.054481 | 0.054481 | 0.0 | 4.75 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.07 Other | | 0.1193 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223775 -410.24955 -410.24955 290.74313 -27.926181 -81.966685 982.12227 -410.24955 0 223800 -410.25388 -410.25388 22.758253 14.223168 34.465223 19.586369 -410.25388 0 223900 -410.25412 -410.25412 2.4720727 3.450901 2.9112238 1.0540934 -410.25412 0 224000 -410.25413 -410.25413 0.98193983 0.9824524 1.7068138 0.25655328 -410.25413 0 224100 -410.25413 -410.25413 -0.00062379272 0.31720916 0.18754855 -0.50662909 -410.25413 0 224200 -410.25413 -410.25413 -0.015059277 0.00053402751 -0.07382914 0.028117283 -410.25413 0 224300 -410.25413 -410.25413 -0.0010795099 0.00017488987 -0.0010068721 -0.0024065476 -410.25413 0 224353 -410.25413 -410.25413 0.00052611558 -0.00056540538 0.0012714125 0.00087233958 -410.25413 0 Loop time of 0.502803 on 1 procs for 578 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24955027 -410.254127756 -410.254127756 Force two-norm initial, final = 0.887356 1.57569e-06 Force max component initial, final = 0.840258 1.08807e-06 Final line search alpha, max atom move = 1 1.08807e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39623 | 0.39623 | 0.39623 | 0.0 | 78.80 Neigh | 0.0404 | 0.0404 | 0.0404 | 0.0 | 8.03 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 3.29 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.0489 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224353 -410.15443 -410.15443 303.01799 -126.93594 -64.182191 1100.1721 -410.15443 0 224400 -410.15982 -410.15982 -74.083957 -45.639272 -108.77145 -67.841146 -410.15982 0 224500 -410.15998 -410.15998 1.958398 4.4630637 -3.1280273 4.5401576 -410.15998 0 224600 -410.15998 -410.15998 -2.7041184 -1.9257139 -2.8306411 -3.3560001 -410.15998 0 224700 -410.15998 -410.15998 -0.86288674 -0.84763487 -0.88823362 -0.85279172 -410.15998 0 224800 -410.15998 -410.15998 1.3782775 2.1208947 0.45423135 1.5597065 -410.15998 0 224875 -410.15998 -410.15998 -0.053422426 -0.043914088 -0.075711354 -0.040641838 -410.15998 0 Loop time of 0.567215 on 1 procs for 522 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.154432647 -410.159978029 -410.159978029 Force two-norm initial, final = 0.996726 0.000100545 Force max component initial, final = 0.941478 6.48079e-05 Final line search alpha, max atom move = 1 6.48079e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44298 | 0.44298 | 0.44298 | 0.0 | 78.10 Neigh | 0.068893 | 0.068893 | 0.068893 | 0.0 | 12.15 Comm | 0.014552 | 0.014552 | 0.014552 | 0.0 | 2.57 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.04017 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224875 -410.0569 -410.0569 318.64965 -171.86844 -30.603201 1158.4206 -410.0569 0 224900 -410.06229 -410.06229 127.3968 255.21803 -36.365961 163.33832 -410.06229 0 225000 -410.06285 -410.06285 3.1796402 9.5391147 1.3033306 -1.3035247 -410.06285 0 225100 -410.06286 -410.06286 -2.434437 -0.089005961 -3.1153668 -4.0989382 -410.06286 0 225200 -410.06286 -410.06286 0.57316198 2.682198 -0.68622114 -0.27649092 -410.06286 0 225300 -410.06286 -410.06286 0.039568898 0.044893147 0.033494467 0.040319082 -410.06286 0 225390 -410.06286 -410.06286 9.4465553e-05 -0.00014936139 5.6085587e-05 0.00037667247 -410.06286 0 Loop time of 0.385267 on 1 procs for 515 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.056896614 -410.062861387 -410.062861387 Force two-norm initial, final = 1.05112 1.89088e-06 Force max component initial, final = 0.991579 4.90812e-07 Final line search alpha, max atom move = 1 4.90812e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30124 | 0.30124 | 0.30124 | 0.0 | 78.19 Neigh | 0.030029 | 0.030029 | 0.030029 | 0.0 | 7.79 Comm | 0.013826 | 0.013826 | 0.013826 | 0.0 | 3.59 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.13 Other | | 0.03956 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225390 -409.96256 -409.96256 329.83258 -189.57116 33.81651 1145.2524 -409.96256 0 225400 -409.96754 -409.96754 5.9889851 -168.85826 347.74024 -160.91503 -409.96754 0 225500 -409.96877 -409.96877 7.6332263 10.63486 5.3137409 6.9510774 -409.96877 0 225600 -409.96881 -409.96881 0.02565004 0.15992514 -0.097137184 0.014162162 -409.96881 0 225700 -409.96881 -409.96881 0.38281198 0.75203869 0.32606759 0.070329659 -409.96881 0 225800 -409.96881 -409.96881 0.18979371 0.0050548152 0.29732662 0.26699969 -409.96881 0 225900 -409.96881 -409.96881 0.038606521 -0.2741861 0.039495041 0.35051062 -409.96881 0 226000 -409.96881 -409.96881 -0.016324133 -0.017742216 -0.0010489611 -0.030181221 -409.96881 0 226100 -409.96881 -409.96881 -0.00047495091 -0.00048627422 -0.00043745242 -0.0005011261 -409.96881 0 226200 -409.96881 -409.96881 -6.7621123e-07 -5.0263617e-07 -3.5840515e-07 -1.1675924e-06 -409.96881 0 226255 -409.96881 -409.96881 5.03872e-08 5.5103681e-08 4.4091657e-08 5.1966261e-08 -409.96881 0 Loop time of 1.05947 on 1 procs for 865 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.962556203 -409.968811999 -409.968811999 Force two-norm initial, final = 1.04171 8.3442e-11 Force max component initial, final = 0.980584 4.72092e-11 Final line search alpha, max atom move = 1 4.72092e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87281 | 0.87281 | 0.87281 | 0.0 | 82.38 Neigh | 0.033529 | 0.033529 | 0.033529 | 0.0 | 3.16 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 2.15 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.09 Other | | 0.1293 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226255 -409.87801 -409.87801 393.4632 -112.56863 84.295275 1208.6629 -409.87801 0 226300 -409.88361 -409.88361 23.467242 31.009717 15.639929 23.75208 -409.88361 0 226400 -409.88381 -409.88381 -1.7591192 1.2174703 -2.9997879 -3.49504 -409.88381 0 226500 -409.88382 -409.88382 0.20634596 1.2554399 -0.52849984 -0.10790222 -409.88382 0 226600 -409.88382 -409.88382 -0.30485155 -0.65274315 0.0091558914 -0.27096738 -409.88382 0 226700 -409.88382 -409.88382 -0.00058307554 -0.0042463973 0.00044068887 0.0020564818 -409.88382 0 226800 -409.88382 -409.88382 0.00032930195 -0.00082429003 -0.0021215213 0.0039337172 -409.88382 0 226900 -409.88382 -409.88382 7.4288707e-05 -0.00020945021 -0.0003687628 0.00080107913 -409.88382 0 227000 -409.88382 -409.88382 -1.4395189e-05 -1.3633324e-05 -1.5222217e-05 -1.4330027e-05 -409.88382 0 227100 -409.88382 -409.88382 -1.5481323e-09 4.6833328e-08 -5.2866791e-08 1.3890656e-09 -409.88382 0 227200 -409.88382 -409.88382 3.6279341e-09 2.6253742e-09 6.1649362e-09 2.0934919e-09 -409.88382 0 227272 -409.88382 -409.88382 1.8228529e-09 -4.8348056e-10 2.3874458e-09 3.5645934e-09 -409.88382 0 Loop time of 0.722242 on 1 procs for 1017 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.878007313 -409.883815788 -409.883815788 Force two-norm initial, final = 1.08495 3.92095e-12 Force max component initial, final = 1.03524 3.05274e-12 Final line search alpha, max atom move = 1 3.05274e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59275 | 0.59275 | 0.59275 | 0.0 | 82.07 Neigh | 0.023459 | 0.023459 | 0.023459 | 0.0 | 3.25 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 3.52 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.14 Other | | 0.07941 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 61 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227272 -409.80473 -409.80473 258.31774 -190.95859 11.004128 954.90769 -409.80473 0 227300 -409.80831 -409.80831 -1.3688866 -57.075711 14.575642 38.393409 -409.80831 0 227400 -409.80863 -409.80863 -15.024712 -15.995339 -9.0794122 -19.999384 -409.80863 0 227500 -409.80863 -409.80863 0.5974628 1.2946937 0.78415883 -0.28646415 -409.80863 0 227600 -409.80863 -409.80863 -0.0096507541 0.002397937 0.080065736 -0.11141594 -409.80863 0 227700 -409.80863 -409.80863 -0.0040768116 -0.0040919636 -0.004105736 -0.0040327353 -409.80863 0 227800 -409.80863 -409.80863 -1.3244507e-07 7.3205932e-08 -2.8559285e-07 -1.8494829e-07 -409.80863 0 227869 -409.80863 -409.80863 -6.3580714e-09 -1.0005772e-08 -4.6266463e-09 -4.4417953e-09 -409.80863 0 Loop time of 0.512821 on 1 procs for 597 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.804727729 -409.808631762 -409.808631762 Force two-norm initial, final = 0.871231 2.47493e-11 Force max component initial, final = 0.818185 8.57684e-12 Final line search alpha, max atom move = 1 8.57684e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38837 | 0.38837 | 0.38837 | 0.0 | 75.73 Neigh | 0.038368 | 0.038368 | 0.038368 | 0.0 | 7.48 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 3.50 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.13 Other | | 0.06729 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227869 -409.74117 -409.74117 198.9157 -189.17319 -21.639806 807.56011 -409.74117 0 227900 -409.74381 -409.74381 -5.2725858 50.260183 -62.998501 -3.0794389 -409.74381 0 228000 -409.744 -409.744 -0.24124255 -6.4070594 2.4162688 3.267063 -409.744 0 228100 -409.744 -409.744 1.684652 2.1881422 1.2746395 1.5911742 -409.744 0 228200 -409.744 -409.744 0.44103646 0.80117941 -0.36810913 0.89003908 -409.744 0 228300 -409.744 -409.744 -0.070669744 -0.054078901 0.047498696 -0.20542903 -409.744 0 228400 -409.744 -409.744 -0.0052666812 -0.002107486 -0.017340512 0.0036479547 -409.744 0 228500 -409.744 -409.744 -0.0001941122 0.00018701958 -0.0019574146 0.0011880585 -409.744 0 228600 -409.744 -409.744 -1.1151666e-07 1.4059724e-07 -1.8991031e-06 1.4239559e-06 -409.744 0 228630 -409.744 -409.744 3.8772053e-07 4.0297778e-07 4.1019745e-07 3.4998636e-07 -409.744 0 Loop time of 0.583052 on 1 procs for 761 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.741165163 -409.744004204 -409.744004204 Force two-norm initial, final = 0.741483 7.40345e-10 Force max component initial, final = 0.692113 3.51626e-10 Final line search alpha, max atom move = 1 3.51626e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44793 | 0.44793 | 0.44793 | 0.0 | 76.82 Neigh | 0.046417 | 0.046417 | 0.046417 | 0.0 | 7.96 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 4.98 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.05873 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 121 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228630 -409.68989 -409.68989 137.68112 -175.28335 -54.357249 642.68395 -409.68989 0 228700 -409.69163 -409.69163 -26.321413 -30.103969 -2.8021735 -46.058097 -409.69163 0 228800 -409.69165 -409.69165 -0.40767327 -0.19232139 -0.63837584 -0.39232257 -409.69165 0 228900 -409.69165 -409.69165 -0.016160197 -0.20831772 0.22308142 -0.063244297 -409.69165 0 229000 -409.69165 -409.69165 -0.00068701768 -0.00093699667 -4.628285e-06 -0.0011194281 -409.69165 0 229100 -409.69165 -409.69165 -1.5445023e-06 -1.6772854e-06 -9.1049242e-07 -2.0457291e-06 -409.69165 0 229200 -409.69165 -409.69165 2.1604986e-08 2.3872138e-08 7.3053188e-08 -3.2110368e-08 -409.69165 0 229279 -409.69165 -409.69165 5.8554293e-09 1.0462459e-08 5.1826298e-09 1.9211996e-09 -409.69165 0 Loop time of 0.447085 on 1 procs for 649 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.689889447 -409.691652338 -409.691652338 Force two-norm initial, final = 0.596426 1.02106e-11 Force max component initial, final = 0.550934 8.97125e-12 Final line search alpha, max atom move = 1 8.97125e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36038 | 0.36038 | 0.36038 | 0.0 | 80.61 Neigh | 0.022916 | 0.022916 | 0.022916 | 0.0 | 5.13 Comm | 0.015852 | 0.015852 | 0.015852 | 0.0 | 3.55 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.14 Other | | 0.04722 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229279 -409.65086 -409.65086 138.79666 -103.87119 9.1351941 511.12598 -409.65086 0 229300 -409.65186 -409.65186 33.541123 35.237646 22.21505 43.170674 -409.65186 0 229400 -409.65197 -409.65197 0.40520412 0.49409437 0.32532597 0.39619203 -409.65197 0 229500 -409.65197 -409.65197 0.057942525 0.22351029 0.075133444 -0.12481616 -409.65197 0 229600 -409.65197 -409.65197 -0.0015536757 -0.014523643 0.0012886404 0.0085739756 -409.65197 0 229700 -409.65197 -409.65197 0.0026126858 0.0086660402 -0.0021876139 0.0013596313 -409.65197 0 229800 -409.65197 -409.65197 2.5849279e-05 1.0129019e-05 1.8608974e-05 4.8809843e-05 -409.65197 0 229900 -409.65197 -409.65197 -3.8604913e-09 -8.4062104e-09 1.0464475e-08 -1.3639739e-08 -409.65197 0 229949 -409.65197 -409.65197 2.224034e-09 1.1441184e-08 -2.864371e-08 2.3874628e-08 -409.65197 0 Loop time of 0.48865 on 1 procs for 670 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.650857355 -409.651974215 -409.651974215 Force two-norm initial, final = 0.466098 3.71507e-11 Force max component initial, final = 0.438227 2.45617e-11 Final line search alpha, max atom move = 1 2.45617e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39457 | 0.39457 | 0.39457 | 0.0 | 80.75 Neigh | 0.023159 | 0.023159 | 0.023159 | 0.0 | 4.74 Comm | 0.017302 | 0.017302 | 0.017302 | 0.0 | 3.54 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.14 Other | | 0.05276 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229949 -409.62444 -409.62444 95.011139 -64.702825 6.4067531 343.32949 -409.62444 0 230000 -409.62494 -409.62494 5.5667326 18.239017 -8.2870457 6.7482263 -409.62494 0 230100 -409.62496 -409.62496 0.39120517 0.57934076 -0.090578256 0.68485302 -409.62496 0 230200 -409.62496 -409.62496 -0.8189781 -0.51844251 -0.95151653 -0.98697527 -409.62496 0 230300 -409.62496 -409.62496 -0.28209896 -0.32932402 -0.22661486 -0.290358 -409.62496 0 230400 -409.62496 -409.62496 0.0046115257 0.013140421 0.00054303336 0.00015112303 -409.62496 0 230500 -409.62496 -409.62496 0.00049473517 -0.00047355657 -0.00013797301 0.0020957351 -409.62496 0 230600 -409.62496 -409.62496 -1.3517779e-05 -1.1939805e-05 -1.4921638e-05 -1.3691895e-05 -409.62496 0 230661 -409.62496 -409.62496 -1.9691483e-07 -1.7656223e-06 1.5130207e-06 -3.3814284e-07 -409.62496 0 Loop time of 0.58885 on 1 procs for 712 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624444084 -409.624956536 -409.624956536 Force two-norm initial, final = 0.312367 2.10643e-09 Force max component initial, final = 0.294406 1.51425e-09 Final line search alpha, max atom move = 1 1.51425e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46952 | 0.46952 | 0.46952 | 0.0 | 79.73 Neigh | 0.01394 | 0.01394 | 0.01394 | 0.0 | 2.37 Comm | 0.033467 | 0.033467 | 0.033467 | 0.0 | 5.68 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.12 Other | | 0.07106 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230661 -409.61132 -409.61132 92.320817 72.426278 2.9097702 201.6264 -409.61132 0 230700 -409.61149 -409.61149 1.1099573 0.079385788 0.87578771 2.3746984 -409.61149 0 230800 -409.6115 -409.6115 -0.8801172 -0.84764729 -0.56776879 -1.2249355 -409.6115 0 230900 -409.6115 -409.6115 -0.19592497 -0.19319768 -0.36621566 -0.02836158 -409.6115 0 231000 -409.6115 -409.6115 -0.033300534 -0.0097689522 -0.023295971 -0.066836678 -409.6115 0 231100 -409.6115 -409.6115 -0.0016224592 0.032919616 0.01413265 -0.051919644 -409.6115 0 231200 -409.6115 -409.6115 0.0010371267 0.0023824701 0.00030226678 0.00042664331 -409.6115 0 231215 -409.6115 -409.6115 0.0042036761 0.0070979676 0.0034870477 0.002026013 -409.6115 0 Loop time of 0.484798 on 1 procs for 554 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.611317812 -409.611504391 -409.611504391 Force two-norm initial, final = 0.191189 7.14387e-06 Force max component initial, final = 0.172913 6.08745e-06 Final line search alpha, max atom move = 1 6.08745e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40718 | 0.40718 | 0.40718 | 0.0 | 83.99 Neigh | 0.0086768 | 0.0086768 | 0.0086768 | 0.0 | 1.79 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 2.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.12 Other | | 0.05494 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231215 -409.61156 -409.61156 -0.096070217 2.5779402 -2.1751193 -0.69103159 -409.61156 0 231300 -409.61157 -409.61157 0.37418454 0.85677989 0.99240696 -0.72663323 -409.61157 0 231400 -409.61157 -409.61157 -0.22033214 -0.053286291 -0.14641591 -0.46129421 -409.61157 0 231500 -409.61157 -409.61157 -0.15359014 -0.36915676 -0.75606698 0.66445331 -409.61157 0 231600 -409.61157 -409.61157 0.41212367 0.49542069 0.72618773 0.014762605 -409.61157 0 231700 -409.61157 -409.61157 0.015025353 0.06043175 0.00099383977 -0.016349531 -409.61157 0 231800 -409.61157 -409.61157 0.015127552 0.0140011 0.031737217 -0.00035566058 -409.61157 0 231900 -409.61157 -409.61157 0.066827328 0.10575955 0.026270778 0.068451652 -409.61157 0 232000 -409.61157 -409.61157 -4.4700957e-05 3.64672e-05 -0.00012266757 -4.7902504e-05 -409.61157 0 232100 -409.61157 -409.61157 -9.6830574e-09 -9.700201e-09 -1.34764e-08 -5.8725707e-09 -409.61157 0 232137 -409.61157 -409.61157 5.6252401e-09 5.2745599e-09 3.1922822e-09 8.4088783e-09 -409.61157 0 Loop time of 0.752873 on 1 procs for 922 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.611557363 -409.611566802 -409.611566802 Force two-norm initial, final = 0.012179 1.02079e-11 Force max component initial, final = 0.00419394 7.21204e-12 Final line search alpha, max atom move = 1 7.21204e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64259 | 0.64259 | 0.64259 | 0.0 | 85.35 Neigh | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.08 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 2.90 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.13 Other | | 0.0866 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232137 -409.62495 -409.62495 -91.524473 -67.681284 -7.2438604 -199.64828 -409.62495 0 232200 -409.62513 -409.62513 -1.7932993 -15.848812 2.7903577 7.6785561 -409.62513 0 232300 -409.62514 -409.62514 1.2460261 0.78340164 0.84130775 2.1133688 -409.62514 0 232400 -409.62514 -409.62514 -0.048349703 0.0072662436 0.17761712 -0.32993247 -409.62514 0 232500 -409.62514 -409.62514 0.0018737485 0.029322367 0.018268309 -0.041969431 -409.62514 0 232600 -409.62514 -409.62514 -0.00038439937 -0.00051168396 -0.00030707248 -0.00033444168 -409.62514 0 232700 -409.62514 -409.62514 -6.0811648e-09 2.1300786e-06 6.1428201e-07 -2.7626041e-06 -409.62514 0 232800 -409.62514 -409.62514 -3.8466796e-07 -1.1950943e-07 -6.2762638e-07 -4.0686805e-07 -409.62514 0 232893 -409.62514 -409.62514 -3.5533624e-09 -1.9370164e-11 -6.8891598e-09 -3.7515573e-09 -409.62514 0 Loop time of 0.532625 on 1 procs for 756 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624950808 -409.625136447 -409.625136447 Force two-norm initial, final = 0.188203 7.78768e-12 Force max component initial, final = 0.171232 5.90799e-12 Final line search alpha, max atom move = 1 5.90799e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43592 | 0.43592 | 0.43592 | 0.0 | 81.84 Neigh | 0.0085433 | 0.0085433 | 0.0085433 | 0.0 | 1.60 Comm | 0.029986 | 0.029986 | 0.029986 | 0.0 | 5.63 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.14 Other | | 0.0573 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232893 -409.65174 -409.65174 -92.455543 66.649405 -10.571875 -333.44416 -409.65174 0 232900 -409.6521 -409.6521 -12.375545 -30.481356 -11.457872 4.8125927 -409.6521 0 233000 -409.65224 -409.65224 -3.4347533 -1.8822217 -4.5237702 -3.8982679 -409.65224 0 233100 -409.65224 -409.65224 -0.20685061 0.582801 -0.96862855 -0.23472428 -409.65224 0 233200 -409.65224 -409.65224 0.20520415 0.57958232 -0.37567371 0.41170384 -409.65224 0 233300 -409.65224 -409.65224 0.11741203 0.20782802 -0.12293598 0.26734406 -409.65224 0 233400 -409.65224 -409.65224 -0.0087234277 0.03974601 -0.11744722 0.051530923 -409.65224 0 233500 -409.65224 -409.65224 -0.10949851 -0.089391958 -0.034388944 -0.20471462 -409.65224 0 233600 -409.65224 -409.65224 -0.0014664002 -0.052263096 0.099354303 -0.051490407 -409.65224 0 233700 -409.65224 -409.65224 1.1942332e-06 4.2152672e-05 3.4332927e-05 -7.29029e-05 -409.65224 0 233800 -409.65224 -409.65224 7.4375104e-07 6.1042156e-07 1.1585518e-06 4.6227978e-07 -409.65224 0 233838 -409.65224 -409.65224 -3.4208217e-09 -1.3709775e-08 -2.0513731e-08 2.396104e-08 -409.65224 0 Loop time of 0.817048 on 1 procs for 945 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.651742092 -409.652244989 -409.652244989 Force two-norm initial, final = 0.303939 6.44272e-11 Force max component initial, final = 0.285959 2.05495e-11 Final line search alpha, max atom move = 1 2.05495e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64292 | 0.64292 | 0.64292 | 0.0 | 78.69 Neigh | 0.049237 | 0.049237 | 0.049237 | 0.0 | 6.03 Comm | 0.046955 | 0.046955 | 0.046955 | 0.0 | 5.75 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.12 Other | | 0.07676 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233838 -409.69088 -409.69088 -136.83367 98.953718 -18.943024 -490.5117 -409.69088 0 233900 -409.69195 -409.69195 -0.64014407 -1.8206224 0.52684394 -0.62665375 -409.69195 0 234000 -409.69197 -409.69197 -0.0024611307 -0.31942615 -0.065747538 0.3777903 -409.69197 0 234100 -409.69197 -409.69197 -0.023415131 -0.035729273 -0.021306399 -0.01320972 -409.69197 0 234200 -409.69197 -409.69197 -0.076137776 -0.055434287 -0.033879105 -0.13909993 -409.69197 0 234300 -409.69197 -409.69197 2.0162918e-05 0.00025923559 2.7181571e-05 -0.00022592841 -409.69197 0 234400 -409.69197 -409.69197 -1.1108549e-05 -1.1708815e-05 -1.7003378e-05 -4.6134541e-06 -409.69197 0 234500 -409.69197 -409.69197 1.7088454e-08 1.1941512e-08 1.6877558e-07 -1.2945173e-07 -409.69197 0 234554 -409.69197 -409.69197 3.0538005e-09 3.331738e-09 5.3054151e-09 5.2424825e-10 -409.69197 0 Loop time of 0.55079 on 1 procs for 716 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690883771 -409.691970093 -409.691970093 Force two-norm initial, final = 0.447278 5.75231e-12 Force max component initial, final = 0.420615 4.54882e-12 Final line search alpha, max atom move = 1 4.54882e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4308 | 0.4308 | 0.4308 | 0.0 | 78.21 Neigh | 0.046913 | 0.046913 | 0.046913 | 0.0 | 8.52 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 3.12 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.13 Other | | 0.05506 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234554 -409.74262 -409.74262 -128.95342 168.3166 48.930097 -604.10695 -409.74262 0 234600 -409.74425 -409.74425 -20.93746 3.2728351 -25.180232 -40.904983 -409.74425 0 234700 -409.7443 -409.7443 -6.7449967 0.74453942 -19.208577 -1.7709523 -409.7443 0 234800 -409.7443 -409.7443 -0.29372817 -0.52486986 -0.11551244 -0.24080221 -409.7443 0 234900 -409.7443 -409.7443 -0.01673556 -0.0041693661 -0.014869999 -0.031167314 -409.7443 0 235000 -409.7443 -409.7443 -1.3150575e-05 -1.4117296e-05 -1.3485335e-05 -1.1849094e-05 -409.7443 0 235100 -409.7443 -409.7443 8.4941026e-10 8.2830825e-09 9.3093151e-09 -1.5044167e-08 -409.7443 0 235139 -409.7443 -409.7443 1.3180515e-08 2.4855448e-08 2.7112225e-08 -1.2426129e-08 -409.7443 0 Loop time of 0.53831 on 1 procs for 585 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742618107 -409.744303974 -409.744303974 Force two-norm initial, final = 0.561079 3.36727e-11 Force max component initial, final = 0.517946 2.32416e-11 Final line search alpha, max atom move = 1 2.32416e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40628 | 0.40628 | 0.40628 | 0.0 | 75.47 Neigh | 0.02564 | 0.02564 | 0.02564 | 0.0 | 4.76 Comm | 0.03914 | 0.03914 | 0.03914 | 0.0 | 7.27 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.016777 | 0.016777 | 0.016777 | 0.0 | 3.12 Other | | 0.05033 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235139 -409.80608 -409.80608 -209.21543 156.38076 -20.607697 -763.41935 -409.80608 0 235200 -409.80875 -409.80875 -12.155618 -9.1880892 -15.027005 -12.251759 -409.80875 0 235300 -409.80882 -409.80882 6.2952006 9.1683758 3.9457006 5.7715255 -409.80882 0 235400 -409.80882 -409.80882 -0.046601876 0.11463131 -0.35262693 0.098189988 -409.80882 0 235500 -409.80882 -409.80882 0.011587904 0.016816275 0.00808038 0.0098670559 -409.80882 0 235583 -409.80882 -409.80882 -8.7956258e-07 5.3930217e-06 3.1809807e-05 -3.9841517e-05 -409.80882 0 Loop time of 0.563368 on 1 procs for 444 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806081841 -409.808821535 -409.808821535 Force two-norm initial, final = 0.696692 5.53202e-08 Force max component initial, final = 0.654433 3.41573e-08 Final line search alpha, max atom move = 1 3.41573e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49411 | 0.49411 | 0.49411 | 0.0 | 87.71 Neigh | 0.022433 | 0.022433 | 0.022433 | 0.0 | 3.98 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 2.12 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.09 Other | | 0.03431 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235583 -409.88011 -409.88011 -238.14213 174.22244 -15.119349 -873.52947 -409.88011 0 235600 -409.88333 -409.88333 16.629667 23.094637 33.508879 -6.7145164 -409.88333 0 235700 -409.88382 -409.88382 -27.188576 -40.098901 -22.145703 -19.321126 -409.88382 0 235800 -409.88383 -409.88383 8.1186072 3.525848 10.78694 10.043034 -409.88383 0 235900 -409.88383 -409.88383 0.15140096 -0.92777137 0.81593344 0.56604082 -409.88383 0 236000 -409.88383 -409.88383 0.11133787 0.18964582 -0.71301806 0.85738585 -409.88383 0 236100 -409.88383 -409.88383 -0.065284566 -0.057236599 -0.054921883 -0.083695216 -409.88383 0 236200 -409.88383 -409.88383 -0.07345638 -0.062617817 -0.097606116 -0.060145207 -409.88383 0 236300 -409.88383 -409.88383 -0.0013583214 -0.0067428592 -0.0024414636 0.0051093587 -409.88383 0 236400 -409.88383 -409.88383 -0.00018543829 0.0011062057 0.0019994966 -0.0036620172 -409.88383 0 236409 -409.88383 -409.88383 7.5149288e-05 0.00013921799 0.00011923514 -3.3005271e-05 -409.88383 0 Loop time of 1.08385 on 1 procs for 826 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880114612 -409.883831264 -409.883831264 Force two-norm initial, final = 0.79667 2.57621e-07 Force max component initial, final = 0.748651 1.1926e-07 Final line search alpha, max atom move = 1 1.1926e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88456 | 0.88456 | 0.88456 | 0.0 | 81.61 Neigh | 0.06801 | 0.06801 | 0.06801 | 0.0 | 6.27 Comm | 0.032253 | 0.032253 | 0.032253 | 0.0 | 2.98 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.07 Other | | 0.09812 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236409 -409.96498 -409.96498 -283.75077 144.60527 -19.223152 -976.63442 -409.96498 0 236500 -409.96989 -409.96989 -9.9543046 -27.377809 -14.325741 11.840636 -409.96989 0 236600 -409.96996 -409.96996 0.60977399 2.2729561 0.77089595 -1.2145301 -409.96996 0 236700 -409.96996 -409.96996 -0.62865768 -0.58895884 0.66628335 -1.9632976 -409.96996 0 236800 -409.96996 -409.96996 0.00050347771 0.0095217001 0.046352136 -0.054363403 -409.96996 0 236858 -409.96996 -409.96996 -0.16277072 -0.080772892 -0.20486715 -0.2026721 -409.96996 0 Loop time of 0.712752 on 1 procs for 449 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.964980185 -409.969956857 -409.969956857 Force two-norm initial, final = 0.884489 0.000263929 Force max component initial, final = 0.836767 0.000175471 Final line search alpha, max atom move = 1 0.000175471 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52921 | 0.52921 | 0.52921 | 0.0 | 74.25 Neigh | 0.075559 | 0.075559 | 0.075559 | 0.0 | 10.60 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 1.86 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.06 Other | | 0.09418 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 113 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236858 -410.06001 -410.06001 -320.86909 165.2682 -66.970946 -1060.9045 -410.06001 0 236900 -410.06531 -410.06531 31.815047 41.31378 51.96066 2.1707003 -410.06531 0 237000 -410.06554 -410.06554 -0.98561717 -1.7362581 0.8810909 -2.1016843 -410.06554 0 237100 -410.06554 -410.06554 -0.045899022 -0.21428878 -0.53807957 0.61467128 -410.06554 0 237200 -410.06554 -410.06554 0.016473501 0.020184738 0.016366481 0.012869284 -410.06554 0 237300 -410.06554 -410.06554 -8.3533147e-06 -3.9596936e-06 -5.0278049e-06 -1.6072446e-05 -410.06554 0 237400 -410.06554 -410.06554 -2.6091491e-08 -9.5590886e-09 -2.5687171e-08 -4.3028213e-08 -410.06554 0 237500 -410.06554 -410.06554 -8.3567419e-09 -1.099598e-08 -4.2013092e-09 -9.8729361e-09 -410.06554 0 237552 -410.06554 -410.06554 7.7530529e-09 3.0606018e-09 8.1664295e-09 1.2032127e-08 -410.06554 0 Loop time of 0.778714 on 1 procs for 694 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060006076 -410.065537751 -410.065537751 Force two-norm initial, final = 0.963272 1.64469e-11 Force max component initial, final = 0.908641 1.0307e-11 Final line search alpha, max atom move = 1 1.0307e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64685 | 0.64685 | 0.64685 | 0.0 | 83.07 Neigh | 0.050585 | 0.050585 | 0.050585 | 0.0 | 6.50 Comm | 0.019676 | 0.019676 | 0.019676 | 0.0 | 2.53 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.10 Other | | 0.06067 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237552 -410.15837 -410.15837 -294.39168 150.9257 23.791818 -1057.8926 -410.15837 0 237600 -410.16375 -410.16375 16.607712 22.631753 15.800165 11.391218 -410.16375 0 237700 -410.16398 -410.16398 -2.3952926 -3.7903621 -0.35135814 -3.0441574 -410.16398 0 237800 -410.16398 -410.16398 -0.16442822 -0.20340984 0.034664833 -0.32453964 -410.16398 0 237900 -410.16398 -410.16398 -0.0037789847 -0.018839371 0.012653042 -0.0051506257 -410.16398 0 237938 -410.16398 -410.16398 -0.064608768 -0.091422578 -0.047101279 -0.055302448 -410.16398 0 Loop time of 0.416387 on 1 procs for 386 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.158372988 -410.163983236 -410.163983236 Force two-norm initial, final = 0.957807 0.000100244 Force max component initial, final = 0.905777 7.82358e-05 Final line search alpha, max atom move = 1 7.82358e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31627 | 0.31627 | 0.31627 | 0.0 | 75.96 Neigh | 0.033766 | 0.033766 | 0.033766 | 0.0 | 8.11 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 3.13 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.11 Other | | 0.05276 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237938 -410.25454 -410.25454 -238.93801 143.29283 56.467184 -916.57404 -410.25454 0 238000 -410.25949 -410.25949 61.196132 91.16188 25.395953 67.030563 -410.25949 0 238100 -410.25966 -410.25966 -1.4345837 -0.96057072 1.6756233 -5.0188037 -410.25966 0 238200 -410.25966 -410.25966 -2.2262497 -1.9291196 -2.2427754 -2.5068541 -410.25966 0 238300 -410.25966 -410.25966 1.0260819 0.27125506 2.2439866 0.56300421 -410.25966 0 238400 -410.25966 -410.25966 -0.059799276 -0.010412813 0.012203785 -0.1811888 -410.25966 0 238500 -410.25966 -410.25966 -0.048082872 -0.090529858 -0.03365551 -0.020063246 -410.25966 0 238600 -410.25966 -410.25966 -0.0016109741 0.0024018139 0.0035637233 -0.01079846 -410.25966 0 238610 -410.25966 -410.25966 -0.038619432 -0.038069505 -0.017938376 -0.059850415 -410.25966 0 Loop time of 0.576377 on 1 procs for 672 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.254539416 -410.259659299 -410.259659299 Force two-norm initial, final = 0.839349 6.34517e-05 Force max component initial, final = 0.784554 5.1242e-05 Final line search alpha, max atom move = 1 5.1242e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43127 | 0.43127 | 0.43127 | 0.0 | 74.82 Neigh | 0.061826 | 0.061826 | 0.061826 | 0.0 | 10.73 Comm | 0.021065 | 0.021065 | 0.021065 | 0.0 | 3.65 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.13 Other | | 0.0613 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238610 -410.34275 -410.34275 -238.51984 49.407246 72.566015 -837.53278 -410.34275 0 238700 -410.34673 -410.34673 -13.876518 -15.574212 -16.474057 -9.581286 -410.34673 0 238800 -410.34675 -410.34675 -0.65860551 -0.32012649 -0.9165904 -0.73909965 -410.34675 0 238900 -410.34675 -410.34675 -0.46492954 -0.9685385 -0.29927022 -0.1269799 -410.34675 0 239000 -410.34675 -410.34675 0.068809973 0.074982443 0.075207778 0.056239697 -410.34675 0 239100 -410.34675 -410.34675 0.0078436981 -0.0068749383 0.0022248416 0.028181191 -410.34675 0 239200 -410.34675 -410.34675 -0.00014932967 -0.00013704142 -0.00027550381 -3.5443773e-05 -410.34675 0 239300 -410.34675 -410.34675 -1.9026984e-06 -1.525459e-06 1.1250054e-06 -5.3076414e-06 -410.34675 0 239400 -410.34675 -410.34675 -1.787854e-08 -2.4822807e-08 1.3726208e-07 -1.6607489e-07 -410.34675 0 239500 -410.34675 -410.34675 -2.0201735e-09 -2.6513952e-08 -8.7062124e-09 2.9159644e-08 -410.34675 0 239600 -410.34675 -410.34675 7.2230655e-09 1.4568759e-08 2.1667534e-08 -1.4567097e-08 -410.34675 0 239700 -410.34675 -410.34675 9.6010268e-09 3.5696793e-09 1.0042651e-08 1.519075e-08 -410.34675 0 239715 -410.34675 -410.34675 -3.2958646e-09 -2.2631108e-09 -5.39561e-09 -2.2288729e-09 -410.34675 0 Loop time of 0.889695 on 1 procs for 1105 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342751692 -410.346747355 -410.346747355 Force two-norm initial, final = 0.761631 8.93157e-12 Force max component initial, final = 0.71671 4.6161e-12 Final line search alpha, max atom move = 1 4.6161e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72441 | 0.72441 | 0.72441 | 0.0 | 81.42 Neigh | 0.032237 | 0.032237 | 0.032237 | 0.0 | 3.62 Comm | 0.031132 | 0.031132 | 0.031132 | 0.0 | 3.50 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.13 Other | | 0.1005 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239715 -410.41677 -410.41677 -191.99385 -27.238149 113.39977 -662.14317 -410.41677 0 239800 -410.41937 -410.41937 34.139612 16.816009 27.873535 57.729291 -410.41937 0 239900 -410.41941 -410.41941 -0.076016312 -1.0816817 3.657211 -2.8035782 -410.41941 0 240000 -410.41942 -410.41942 -1.1690576 -1.4402267 0.33500932 -2.4019556 -410.41942 0 240100 -410.41942 -410.41942 -0.011187466 -0.039495212 -0.096245433 0.10217825 -410.41942 0 240200 -410.41942 -410.41942 0.0039813442 0.021917726 -0.034915467 0.024941773 -410.41942 0 240300 -410.41942 -410.41942 0.00030012295 0.00062248393 -0.00076871973 0.0010466046 -410.41942 0 240320 -410.41942 -410.41942 5.997397e-05 0.0010593003 -0.00050522393 -0.00037415443 -410.41942 0 Loop time of 0.482981 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416770253 -410.419415819 -410.419415819 Force two-norm initial, final = 0.60967 1.0926e-06 Force max component initial, final = 0.566504 9.06047e-07 Final line search alpha, max atom move = 1 9.06047e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37649 | 0.37649 | 0.37649 | 0.0 | 77.95 Neigh | 0.034966 | 0.034966 | 0.034966 | 0.0 | 7.24 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 3.69 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.14 Other | | 0.05292 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240320 -410.46993 -410.46993 -112.63599 -83.858053 184.08238 -438.13231 -410.46993 0 240400 -410.47114 -410.47114 2.2691553 2.6262741 1.5941475 2.5870442 -410.47114 0 240500 -410.47115 -410.47115 0.12115091 -0.50827123 2.3373055 -1.4655815 -410.47115 0 240600 -410.47115 -410.47115 -0.0092702726 -0.0065689892 -0.013188382 -0.0080534465 -410.47115 0 240700 -410.47115 -410.47115 -0.00011127099 -6.7463808e-05 -0.00022173862 -4.4610525e-05 -410.47115 0 240800 -410.47115 -410.47115 -9.4145934e-09 -1.4062741e-08 -1.8483744e-08 4.3027047e-09 -410.47115 0 240895 -410.47115 -410.47115 -3.1243405e-09 -6.1196247e-10 -2.8485911e-09 -5.9124679e-09 -410.47115 0 Loop time of 0.443989 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469926107 -410.471145838 -410.471145838 Force two-norm initial, final = 0.435721 6.38565e-12 Force max component initial, final = 0.374776 5.0582e-12 Final line search alpha, max atom move = 1 5.0582e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3607 | 0.3607 | 0.3607 | 0.0 | 81.24 Neigh | 0.016449 | 0.016449 | 0.016449 | 0.0 | 3.70 Comm | 0.015771 | 0.015771 | 0.015771 | 0.0 | 3.55 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.15 Other | | 0.05032 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240895 -410.49745 -410.49745 -80.621646 -201.47651 228.08647 -268.47489 -410.49745 0 240900 -410.49775 -410.49775 75.560843 -10.340642 192.45092 44.572249 -410.49775 0 241000 -410.49787 -410.49787 0.94542989 -1.2619124 -8.6531825 12.751385 -410.49787 0 241100 -410.49788 -410.49788 -0.18248346 0.0031325334 -0.10351956 -0.44706337 -410.49788 0 241200 -410.49788 -410.49788 -0.016291207 -0.013130973 -0.03668944 0.00094679075 -410.49788 0 241300 -410.49788 -410.49788 0.0002427135 0.00020890143 0.00029228176 0.00022695731 -410.49788 0 241400 -410.49788 -410.49788 1.1718732e-09 8.4230946e-11 1.241729e-09 2.1896598e-09 -410.49788 0 241425 -410.49788 -410.49788 -6.0202883e-09 1.5126846e-09 -2.1610755e-08 2.0372052e-09 -410.49788 0 Loop time of 0.411944 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497449442 -410.497876042 -410.497876042 Force two-norm initial, final = 0.355487 1.87568e-11 Force max component initial, final = 0.229631 1.84791e-11 Final line search alpha, max atom move = 1 1.84791e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33039 | 0.33039 | 0.33039 | 0.0 | 80.20 Neigh | 0.020253 | 0.020253 | 0.020253 | 0.0 | 4.92 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 3.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.15 Other | | 0.04583 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241425 -410.49961 -410.49961 -7.3272401 -274.52754 264.00198 -11.456155 -410.49961 0 241500 -410.49969 -410.49969 0.81221497 0.99165286 -0.10391499 1.548907 -410.49969 0 241600 -410.49969 -410.49969 0.14198067 0.054059673 -0.25097774 0.62286006 -410.49969 0 241700 -410.49969 -410.49969 0.31177403 0.28454588 0.5670315 0.083744705 -410.49969 0 241800 -410.49969 -410.49969 -0.44231028 0.77630748 -0.61105483 -1.4921835 -410.49969 0 241900 -410.49969 -410.49969 -0.47649228 -0.32129303 -0.40148639 -0.70669742 -410.49969 0 242000 -410.49969 -410.49969 -0.054561209 -0.028149445 -0.068238784 -0.067295398 -410.49969 0 242100 -410.49969 -410.49969 0.039523508 0.056847476 0.023907665 0.037815382 -410.49969 0 242169 -410.49969 -410.49969 0.012402776 -0.025162026 0.0094962146 0.052874139 -410.49969 0 Loop time of 0.537794 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499611457 -410.499689844 -410.499689844 Force two-norm initial, final = 0.326486 5.09046e-05 Force max component initial, final = 0.234793 4.52212e-05 Final line search alpha, max atom move = 1 4.52212e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45333 | 0.45333 | 0.45333 | 0.0 | 84.29 Neigh | 0.0026541 | 0.0026541 | 0.0026541 | 0.0 | 0.49 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 3.41 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.15 Other | | 0.0625 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242169 -410.47974 -410.47974 57.46637 -325.6898 285.11256 212.97635 -410.47974 0 242200 -410.48004 -410.48004 2.2928965 -3.9159994 8.3758679 2.4188209 -410.48004 0 242300 -410.48006 -410.48006 -2.0050538 -2.2316753 -2.9599434 -0.82354273 -410.48006 0 242400 -410.48006 -410.48006 -2.1520849 -1.7391869 -2.4973353 -2.2197324 -410.48006 0 242500 -410.48006 -410.48006 -0.58935053 -0.46072086 -0.098726934 -1.2086038 -410.48006 0 242600 -410.48006 -410.48006 -0.56371534 -0.62430131 -0.5303905 -0.53645423 -410.48006 0 242700 -410.48006 -410.48006 -0.030837833 0.20435892 0.39786783 -0.69474025 -410.48006 0 242785 -410.48006 -410.48006 0.0080328054 0.04083468 0.054416045 -0.07115231 -410.48006 0 Loop time of 0.504643 on 1 procs for 616 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479744755 -410.480061187 -410.480061187 Force two-norm initial, final = 0.41721 8.6683e-05 Force max component initial, final = 0.278549 6.08496e-05 Final line search alpha, max atom move = 1 6.08496e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3941 | 0.3941 | 0.3941 | 0.0 | 78.09 Neigh | 0.0074289 | 0.0074289 | 0.0074289 | 0.0 | 1.47 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 3.20 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.13 Other | | 0.08615 | | | 17.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242785 -410.44096 -410.44096 91.54452 11.29853 -83.675323 347.01035 -410.44096 0 242800 -410.44167 -410.44167 -89.668593 -50.626847 -146.99265 -71.386283 -410.44167 0 242900 -410.44176 -410.44176 0.94031671 0.57427614 -0.75998068 3.0066547 -410.44176 0 243000 -410.44176 -410.44176 -0.96064718 -0.81098179 -0.50668295 -1.5642768 -410.44176 0 243100 -410.44176 -410.44176 0.11149666 0.66964718 0.15684016 -0.49199735 -410.44176 0 243200 -410.44176 -410.44176 0.0018453921 -0.017988091 -0.0064962422 0.03002051 -410.44176 0 243300 -410.44176 -410.44176 0.00054204296 -7.7759923e-05 -0.0053152005 0.0070190893 -410.44176 0 243400 -410.44176 -410.44176 -6.3638884e-06 6.2424585e-06 -0.00013187286 0.00010653873 -410.44176 0 243500 -410.44176 -410.44176 -6.7650749e-08 8.7492469e-07 -1.1745537e-06 9.6676741e-08 -410.44176 0 243547 -410.44176 -410.44176 -9.0222452e-09 -4.0194603e-09 6.9306178e-09 -2.9977893e-08 -410.44176 0 Loop time of 0.597203 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440960848 -410.441763876 -410.441763876 Force two-norm initial, final = 0.324011 5.63087e-11 Force max component initial, final = 0.296796 2.56372e-11 Final line search alpha, max atom move = 1 2.56372e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4881 | 0.4881 | 0.4881 | 0.0 | 81.73 Neigh | 0.017856 | 0.017856 | 0.017856 | 0.0 | 2.99 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 3.53 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.15 Other | | 0.06908 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243547 -410.39946 -410.39946 82.40461 -344.15413 234.0608 357.30716 -410.39946 0 243600 -410.40031 -410.40031 10.568341 11.389945 17.100855 3.214222 -410.40031 0 243700 -410.40033 -410.40033 -1.5851199 -3.0121256 -2.6647808 0.92154676 -410.40033 0 243800 -410.40033 -410.40033 -0.33802531 0.28314894 -1.5262584 0.2290335 -410.40033 0 243894 -410.40033 -410.40033 -0.012227177 -0.012653891 0.029227264 -0.053254903 -410.40033 0 Loop time of 0.284039 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39945741 -410.400327833 -410.400327833 Force two-norm initial, final = 0.484183 5.41994e-05 Force max component initial, final = 0.305631 4.55477e-05 Final line search alpha, max atom move = 1 4.55477e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22453 | 0.22453 | 0.22453 | 0.0 | 79.05 Neigh | 0.016918 | 0.016918 | 0.016918 | 0.0 | 5.96 Comm | 0.010345 | 0.010345 | 0.010345 | 0.0 | 3.64 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.14 Other | | 0.03178 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243894 -410.35014 -410.35014 105.10617 -341.89267 221.33848 435.87271 -410.35014 0 243900 -410.35107 -410.35107 20.014964 -54.940982 84.673333 30.312541 -410.35107 0 244000 -410.3514 -410.3514 5.2791585 11.644321 4.3445085 -0.15135405 -410.3514 0 244100 -410.3514 -410.3514 -0.13026656 -0.24599425 -0.26730157 0.12249614 -410.3514 0 244200 -410.3514 -410.3514 -0.60759542 -0.84371194 -0.31102405 -0.66805028 -410.3514 0 244300 -410.3514 -410.3514 -0.037816832 -0.17132178 -0.12229241 0.18016369 -410.3514 0 244400 -410.3514 -410.3514 -0.010713004 -0.013201821 -0.027584782 0.0086475896 -410.3514 0 244500 -410.3514 -410.3514 0.010526163 0.0068854718 -0.00019491 0.024887927 -410.3514 0 244600 -410.3514 -410.3514 -0.0045544219 -0.0043861693 -0.004057191 -0.0052199056 -410.3514 0 244700 -410.3514 -410.3514 -1.4003644e-06 -1.4858151e-06 -1.3363127e-06 -1.3789653e-06 -410.3514 0 244800 -410.3514 -410.3514 8.8188418e-09 8.5792247e-09 7.6486133e-09 1.0228688e-08 -410.3514 0 244831 -410.3514 -410.3514 -3.368439e-09 -2.166498e-09 -4.2249627e-09 -3.7138564e-09 -410.3514 0 Loop time of 0.698048 on 1 procs for 937 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35013953 -410.351403819 -410.351403819 Force two-norm initial, final = 0.529896 6.75766e-12 Force max component initial, final = 0.372857 3.61402e-12 Final line search alpha, max atom move = 1 3.61402e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5757 | 0.5757 | 0.5757 | 0.0 | 82.47 Neigh | 0.016721 | 0.016721 | 0.016721 | 0.0 | 2.40 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 3.49 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.15 Other | | 0.08001 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244831 -410.29977 -410.29977 112.877 -314.24201 197.21937 455.65364 -410.29977 0 244900 -410.30103 -410.30103 -9.8273389 -14.497744 -7.493689 -7.4905838 -410.30103 0 245000 -410.30105 -410.30105 -1.5495791 -0.47814505 -3.33583 -0.83476228 -410.30105 0 245100 -410.30105 -410.30105 -0.97944315 -0.76787374 -2.5534671 0.38301135 -410.30105 0 245200 -410.30105 -410.30105 1.4444569 0.36641465 2.2575457 1.7094103 -410.30105 0 245300 -410.30105 -410.30105 0.21141425 0.36810371 -0.10129041 0.36742946 -410.30105 0 245400 -410.30105 -410.30105 0.17623624 0.15624363 0.47700864 -0.10454355 -410.30105 0 245500 -410.30105 -410.30105 0.37522731 0.46765887 0.13514893 0.52287413 -410.30105 0 245600 -410.30105 -410.30105 -0.0053125352 0.00094688655 0.0037370228 -0.020621515 -410.30105 0 245700 -410.30105 -410.30105 0.0006054556 0.00072667875 0.00086088906 0.000228799 -410.30105 0 245800 -410.30105 -410.30105 -1.2894122e-06 0.00010333623 -0.00022492319 0.00011771873 -410.30105 0 245900 -410.30105 -410.30105 7.9662008e-08 1.2308183e-06 -1.3005338e-06 3.0870149e-07 -410.30105 0 246000 -410.30105 -410.30105 4.5179857e-08 7.5600355e-08 5.401998e-08 5.9192344e-09 -410.30105 0 246100 -410.30105 -410.30105 2.9847164e-09 4.0183986e-09 5.7085206e-09 -7.7276991e-10 -410.30105 0 246193 -410.30105 -410.30105 2.7784685e-09 2.9907123e-09 2.5552953e-09 2.7893978e-09 -410.30105 0 Loop time of 1.051 on 1 procs for 1362 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.299774513 -410.301049474 -410.301049474 Force two-norm initial, final = 0.523599 4.29689e-12 Force max component initial, final = 0.389827 2.55954e-12 Final line search alpha, max atom move = 1 2.55954e-12 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86926 | 0.86926 | 0.86926 | 0.0 | 82.71 Neigh | 0.021083 | 0.021083 | 0.021083 | 0.0 | 2.01 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 3.48 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.03 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.15 Other | | 0.1222 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246193 -410.25249 -410.25249 149.62334 -263.2672 191.29251 520.8447 -410.25249 0 246200 -410.25342 -410.25342 -15.203057 -38.913384 -37.677952 30.982165 -410.25342 0 246300 -410.25378 -410.25378 -11.251207 4.5445512 -29.537169 -8.761002 -410.25378 0 246400 -410.25379 -410.25379 -0.047708043 -0.055712692 -0.00010972266 -0.087301715 -410.25379 0 246500 -410.25379 -410.25379 -0.008441262 -0.058005568 0.040368506 -0.0076867242 -410.25379 0 246600 -410.25379 -410.25379 0.00010560671 0.00010808282 0.00010545144 0.00010328587 -410.25379 0 246700 -410.25379 -410.25379 -9.1823082e-09 -2.8260894e-08 -3.9891635e-08 4.0605605e-08 -410.25379 0 246800 -410.25379 -410.25379 -1.6467744e-09 -2.12533e-09 -3.2888079e-09 4.7381461e-10 -410.25379 0 246809 -410.25379 -410.25379 6.58483e-09 1.1507673e-08 5.5335646e-09 2.7132519e-09 -410.25379 0 Loop time of 0.491647 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.252487125 -410.253789053 -410.253789053 Force two-norm initial, final = 0.544592 1.12408e-11 Force max component initial, final = 0.445642 9.84946e-12 Final line search alpha, max atom move = 1 9.84946e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39494 | 0.39494 | 0.39494 | 0.0 | 80.33 Neigh | 0.022594 | 0.022594 | 0.022594 | 0.0 | 4.60 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 3.61 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.14 Other | | 0.0555 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246809 -410.21271 -410.21271 149.14418 -167.78321 159.08197 456.13378 -410.21271 0 246900 -410.2137 -410.2137 1.7968373 23.179221 5.2363678 -23.025077 -410.2137 0 247000 -410.21371 -410.21371 0.14365778 -0.24998795 0.33392997 0.34703133 -410.21371 0 247100 -410.21371 -410.21371 0.44806744 -0.028080426 0.87527609 0.49700665 -410.21371 0 247200 -410.21371 -410.21371 0.30959285 0.15548362 0.40790745 0.36538747 -410.21371 0 247300 -410.21371 -410.21371 0.027097908 0.021685296 0.026099222 0.033509207 -410.21371 0 247396 -410.21371 -410.21371 -5.1670452e-06 -0.00017848263 -6.4368243e-05 0.00022734974 -410.21371 0 Loop time of 0.393749 on 1 procs for 587 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21271394 -410.213709343 -410.213709343 Force two-norm initial, final = 0.45486 2.54492e-07 Force max component initial, final = 0.390324 1.94537e-07 Final line search alpha, max atom move = 1 1.94537e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31924 | 0.31924 | 0.31924 | 0.0 | 81.08 Neigh | 0.019749 | 0.019749 | 0.019749 | 0.0 | 5.02 Comm | 0.01378 | 0.01378 | 0.01378 | 0.0 | 3.50 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.14 Other | | 0.04035 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247396 -410.18331 -410.18331 95.919605 -156.79771 108.89288 335.66365 -410.18331 0 247400 -410.18344 -410.18344 -298.32219 -333.79454 -508.88419 -52.287839 -410.18344 0 247500 -410.18384 -410.18384 -2.9329873 -5.7523181 2.0403631 -5.0870069 -410.18384 0 247600 -410.18384 -410.18384 -0.20933269 0.53481854 -0.088814576 -1.074002 -410.18384 0 247700 -410.18384 -410.18384 0.0032845765 -0.3883862 0.001147428 0.39709251 -410.18384 0 247800 -410.18384 -410.18384 0.015334088 -0.017700709 -0.060257914 0.12396089 -410.18384 0 247900 -410.18384 -410.18384 -3.6233592e-05 0.00085942861 0.00022357623 -0.0011917056 -410.18384 0 248000 -410.18384 -410.18384 -4.7074934e-07 1.0581864e-05 2.983606e-05 -4.1830172e-05 -410.18384 0 248100 -410.18384 -410.18384 -3.7298338e-08 -2.0337499e-07 1.1694091e-07 -2.5460936e-08 -410.18384 0 248130 -410.18384 -410.18384 1.5982482e-08 9.7411468e-08 6.6015538e-09 -5.6065575e-08 -410.18384 0 Loop time of 0.474861 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.183307979 -410.183837964 -410.183837964 Force two-norm initial, final = 0.342651 1.00555e-10 Force max component initial, final = 0.287276 8.33857e-11 Final line search alpha, max atom move = 1 8.33857e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39523 | 0.39523 | 0.39523 | 0.0 | 83.23 Neigh | 0.01087 | 0.01087 | 0.01087 | 0.0 | 2.29 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 3.46 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.14 Other | | 0.05147 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248130 -410.16433 -410.16433 84.802358 -39.159711 68.094287 225.4725 -410.16433 0 248200 -410.16456 -410.16456 1.2562609 1.0435653 2.7999933 -0.074775797 -410.16456 0 248300 -410.16457 -410.16457 0.93969804 1.5039989 1.8402727 -0.52517742 -410.16457 0 248400 -410.16457 -410.16457 0.012725904 0.0083607227 0.020599454 0.0092175352 -410.16457 0 248457 -410.16457 -410.16457 -0.00027417037 -0.0010996178 0.00010828878 0.00016881792 -410.16457 0 Loop time of 0.201212 on 1 procs for 327 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164334114 -410.164567257 -410.164567257 Force two-norm initial, final = 0.212971 9.86107e-07 Force max component initial, final = 0.192985 9.4128e-07 Final line search alpha, max atom move = 1 9.4128e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16271 | 0.16271 | 0.16271 | 0.0 | 80.86 Neigh | 0.010832 | 0.010832 | 0.010832 | 0.0 | 5.38 Comm | 0.007091 | 0.007091 | 0.007091 | 0.0 | 3.52 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.15 Other | | 0.02024 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248457 -410.15766 -410.15766 45.176451 20.415672 24.702876 90.410803 -410.15766 0 248500 -410.15771 -410.15771 -0.75038609 -2.8149738 3.0867407 -2.5229252 -410.15771 0 248600 -410.15771 -410.15771 1.8423418 1.6195593 3.6527288 0.25473735 -410.15771 0 248700 -410.15771 -410.15771 -0.32761692 -1.7610162 0.68402457 0.094140851 -410.15771 0 248800 -410.15771 -410.15771 -0.01029672 -0.26480018 0.14199229 0.091917733 -410.15771 0 248900 -410.15771 -410.15771 0.002286747 0.0013389139 0.0021589429 0.0033623841 -410.15771 0 249000 -410.15771 -410.15771 0.0007031927 0.00087691639 0.00050658008 0.00072608162 -410.15771 0 249081 -410.15771 -410.15771 -1.3305413e-06 1.8766553e-05 -6.9447713e-06 -1.5813405e-05 -410.15771 0 Loop time of 0.374841 on 1 procs for 624 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.157661978 -410.157708985 -410.157708985 Force two-norm initial, final = 0.0862913 2.42728e-08 Force max component initial, final = 0.0773895 1.60642e-08 Final line search alpha, max atom move = 1 1.60642e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31609 | 0.31609 | 0.31609 | 0.0 | 84.33 Neigh | 0.0055635 | 0.0055635 | 0.0055635 | 0.0 | 1.48 Comm | 0.012683 | 0.012683 | 0.012683 | 0.0 | 3.38 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.15 Other | | 0.03981 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249081 -410.16262 -410.16262 -36.284174 -15.521816 -22.895309 -70.435395 -410.16262 0 249100 -410.16266 -410.16266 -4.0090607 -10.401085 -5.5674824 3.9413857 -410.16266 0 249200 -410.16266 -410.16266 -0.68355807 -0.10752798 -0.8691318 -1.0740144 -410.16266 0 249300 -410.16266 -410.16266 -1.2404617 -2.1168088 -0.77444675 -0.83012953 -410.16266 0 249400 -410.16266 -410.16266 -0.27742608 -0.56690684 -0.22155557 -0.04381584 -410.16266 0 249500 -410.16267 -410.16267 -0.15323475 0.34875557 -0.10187111 -0.70658871 -410.16267 0 249600 -410.16267 -410.16267 -0.10540102 -0.099576756 -0.15918516 -0.057441139 -410.16267 0 249700 -410.16267 -410.16267 -0.040330888 -0.021915774 -0.060199173 -0.038877718 -410.16267 0 249800 -410.16267 -410.16267 8.5129764e-05 0.0005131958 -0.00082944809 0.00057164158 -410.16267 0 249867 -410.16267 -410.16267 8.0520294e-06 -1.4623634e-05 -4.7451832e-06 4.3524905e-05 -410.16267 0 Loop time of 0.597338 on 1 procs for 786 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162624948 -410.1626651 -410.1626651 Force two-norm initial, final = 0.0696362 5.06132e-08 Force max component initial, final = 0.0602933 3.72575e-08 Final line search alpha, max atom move = 1 3.72575e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5067 | 0.5067 | 0.5067 | 0.0 | 84.83 Neigh | 0.0041201 | 0.0041201 | 0.0041201 | 0.0 | 0.69 Comm | 0.016593 | 0.016593 | 0.016593 | 0.0 | 2.78 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.12 Other | | 0.06907 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249867 -410.17976 -410.17976 -74.854974 41.832336 -64.924002 -201.47326 -410.17976 0 249900 -410.17995 -410.17995 -0.55368944 -22.966055 10.107181 11.197805 -410.17995 0 250000 -410.17997 -410.17997 0.064941233 -0.12067651 0.39082434 -0.075324129 -410.17997 0 250100 -410.17997 -410.17997 0.02460599 0.080032986 0.0065273858 -0.012742402 -410.17997 0 250200 -410.17997 -410.17997 0.010182691 0.0099771625 0.013434363 0.0071365465 -410.17997 0 250243 -410.17997 -410.17997 -0.00075440377 0.0004112917 -0.00270118 2.6677007e-05 -410.17997 0 Loop time of 0.266615 on 1 procs for 376 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.17975706 -410.179968639 -410.179968639 Force two-norm initial, final = 0.193501 2.35211e-06 Force max component initial, final = 0.172457 2.31205e-06 Final line search alpha, max atom move = 1 2.31205e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21568 | 0.21568 | 0.21568 | 0.0 | 80.90 Neigh | 0.012639 | 0.012639 | 0.012639 | 0.0 | 4.74 Comm | 0.0094113 | 0.0094113 | 0.0094113 | 0.0 | 3.53 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.14 Other | | 0.02844 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250243 -410.20723 -410.20723 -84.162192 155.38705 -103.30671 -304.56692 -410.20723 0 250300 -410.20771 -410.20771 19.1877 11.7756 21.835484 23.952017 -410.20771 0 250400 -410.20772 -410.20772 -0.31307384 -0.44449168 -0.19106032 -0.3036695 -410.20772 0 250500 -410.20772 -410.20772 -0.061400899 -0.048911685 -0.11729876 -0.017992247 -410.20772 0 250580 -410.20772 -410.20772 0.0018829599 0.047570273 -0.047563341 0.0056419476 -410.20772 0 Loop time of 0.228752 on 1 procs for 337 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207228376 -410.207720658 -410.207720658 Force two-norm initial, final = 0.317646 6.02491e-05 Force max component initial, final = 0.260687 4.0709e-05 Final line search alpha, max atom move = 1 4.0709e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18596 | 0.18596 | 0.18596 | 0.0 | 81.29 Neigh | 0.010562 | 0.010562 | 0.010562 | 0.0 | 4.62 Comm | 0.0080116 | 0.0080116 | 0.0080116 | 0.0 | 3.50 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.14 Other | | 0.02386 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250580 -410.24462 -410.24462 -99.602285 162.05614 -138.25198 -322.61102 -410.24462 0 250600 -410.24538 -410.24538 -26.811333 23.531712 -103.72747 -0.23824477 -410.24538 0 250700 -410.24549 -410.24549 3.8623531 8.8570272 -3.870393 6.6004253 -410.24549 0 250800 -410.24549 -410.24549 0.017520997 0.042428427 -0.10244524 0.1125798 -410.24549 0 250900 -410.24549 -410.24549 -0.0022903951 -0.0014601089 0.0040667716 -0.0094778479 -410.24549 0 251000 -410.24549 -410.24549 7.369703e-07 6.1924427e-05 6.9167539e-05 -0.00012888106 -410.24549 0 251100 -410.24549 -410.24549 4.294013e-09 -2.76979e-09 7.4489621e-09 8.202867e-09 -410.24549 0 251116 -410.24549 -410.24549 2.6836784e-08 3.1503495e-08 3.8297847e-08 1.0709009e-08 -410.24549 0 Loop time of 0.417966 on 1 procs for 536 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244624539 -410.245493021 -410.245493021 Force two-norm initial, final = 0.349299 4.39449e-11 Force max component initial, final = 0.276107 3.2775e-11 Final line search alpha, max atom move = 1 3.2775e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31276 | 0.31276 | 0.31276 | 0.0 | 74.83 Neigh | 0.023888 | 0.023888 | 0.023888 | 0.0 | 5.72 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 6.10 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.13 Other | | 0.05516 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251116 -410.28961 -410.28961 -91.295249 270.85735 -164.82915 -379.91395 -410.28961 0 251200 -410.29058 -410.29058 3.7316936 3.0116257 -2.1026216 10.286077 -410.29058 0 251300 -410.29059 -410.29059 -1.2618023 -3.3263652 0.05698543 -0.51602722 -410.29059 0 251400 -410.29059 -410.29059 -1.2561411 0.07573762 0.055783822 -3.8999448 -410.29059 0 251500 -410.29059 -410.29059 -0.055051215 -0.054125371 -0.062808188 -0.048220086 -410.29059 0 251600 -410.29059 -410.29059 -0.00081896708 -0.0025843378 -0.0010433424 0.001170779 -410.29059 0 251700 -410.29059 -410.29059 -1.7811363e-06 -2.4649371e-06 -1.8732449e-06 -1.0052268e-06 -410.29059 0 251773 -410.29059 -410.29059 4.3727182e-06 4.0217068e-06 5.0428184e-06 4.0536296e-06 -410.29059 0 Loop time of 0.441477 on 1 procs for 657 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289605301 -410.290588913 -410.290588913 Force two-norm initial, final = 0.442295 6.53305e-09 Force max component initial, final = 0.325108 4.31549e-09 Final line search alpha, max atom move = 1 4.31549e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36833 | 0.36833 | 0.36833 | 0.0 | 83.43 Neigh | 0.013062 | 0.013062 | 0.013062 | 0.0 | 2.96 Comm | 0.014652 | 0.014652 | 0.014652 | 0.0 | 3.32 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.14 Other | | 0.04472 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251773 -410.33769 -410.33769 -146.19142 275.85026 -199.05936 -515.36517 -410.33769 0 251800 -410.33906 -410.33906 116.27282 127.63345 180.05274 41.132259 -410.33906 0 251900 -410.33917 -410.33917 4.0862154 3.7324879 4.5383519 3.9878064 -410.33917 0 252000 -410.33918 -410.33918 0.42330031 1.9258665 -1.4596231 0.80365754 -410.33918 0 252100 -410.33918 -410.33918 0.36069855 0.39291119 0.69098851 -0.0018040528 -410.33918 0 252200 -410.33918 -410.33918 0.0031016933 0.10226534 -0.039838131 -0.053122124 -410.33918 0 252273 -410.33918 -410.33918 -0.00070037275 -0.0061804298 -0.0018534885 0.0059328 -410.33918 0 Loop time of 0.353609 on 1 procs for 500 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337688725 -410.339177306 -410.339177306 Force two-norm initial, final = 0.547794 1.10649e-05 Force max component initial, final = 0.440984 5.28646e-06 Final line search alpha, max atom move = 1 5.28646e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28551 | 0.28551 | 0.28551 | 0.0 | 80.74 Neigh | 0.017623 | 0.017623 | 0.017623 | 0.0 | 4.98 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 3.53 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.15 Other | | 0.03736 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252273 -410.38571 -410.38571 -184.17721 280.44554 -235.72669 -597.25049 -410.38571 0 252300 -410.3872 -410.3872 100.79321 83.657537 87.812607 130.90948 -410.3872 0 252400 -410.38738 -410.38738 2.3343956 0.93981879 4.1880458 1.8753223 -410.38738 0 252500 -410.38738 -410.38738 -0.75481969 1.6856008 0.19111351 -4.1411734 -410.38738 0 252600 -410.38738 -410.38738 0.10976878 1.9955069 -0.1472753 -1.5189253 -410.38738 0 252700 -410.38738 -410.38738 -0.035598973 -0.018042651 -0.055348628 -0.03340564 -410.38738 0 252800 -410.38738 -410.38738 -0.00018370121 -0.0003879046 -5.0403341e-06 -0.0001581587 -410.38738 0 252900 -410.38738 -410.38738 -2.6795719e-06 2.0825805e-06 -1.3767912e-05 3.6466162e-06 -410.38738 0 253000 -410.38738 -410.38738 -8.5402804e-07 6.8117483e-07 -2.5201192e-06 -7.2313976e-07 -410.38738 0 253057 -410.38738 -410.38738 -9.0049135e-09 -3.1926048e-08 5.191009e-09 -2.7970106e-10 -410.38738 0 Loop time of 0.496886 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385713759 -410.387377323 -410.387377323 Force two-norm initial, final = 0.617129 2.776e-11 Force max component initial, final = 0.510988 2.7303e-11 Final line search alpha, max atom move = 1 2.7303e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40746 | 0.40746 | 0.40746 | 0.0 | 82.00 Neigh | 0.020645 | 0.020645 | 0.020645 | 0.0 | 4.15 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 3.44 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.14 Other | | 0.05085 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253057 -410.42764 -410.42764 -121.24551 315.38689 -245.18224 -433.94117 -410.42764 0 253100 -410.4286 -410.4286 12.887469 35.774656 -43.036306 45.924056 -410.4286 0 253200 -410.42867 -410.42867 0.17251104 -0.2850294 0.91598108 -0.11341856 -410.42867 0 253300 -410.42867 -410.42867 0.32891337 1.1467143 -0.40722023 0.24724609 -410.42867 0 253400 -410.42867 -410.42867 0.074345564 0.03538033 0.094763745 0.092892617 -410.42867 0 253500 -410.42867 -410.42867 0.00075740939 0.00032070351 0.0014399828 0.00051154188 -410.42867 0 253600 -410.42867 -410.42867 1.0681014e-06 -2.1734677e-06 -2.2694408e-06 7.6472128e-06 -410.42867 0 253700 -410.42867 -410.42867 -4.8304699e-07 -1.4889441e-06 -1.1008264e-06 1.1406295e-06 -410.42867 0 253800 -410.42867 -410.42867 7.0056502e-09 8.5130207e-09 7.4367602e-09 5.0671697e-09 -410.42867 0 253900 -410.42867 -410.42867 2.2127375e-09 1.9554244e-09 4.3021056e-09 3.8068246e-10 -410.42867 0 253914 -410.42867 -410.42867 8.6311225e-10 -3.9338228e-10 2.1703763e-09 8.1234269e-10 -410.42867 0 Loop time of 0.730605 on 1 procs for 857 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42763791 -410.42867028 -410.42867028 Force two-norm initial, final = 0.51863 2.26897e-12 Force max component initial, final = 0.37121 1.85678e-12 Final line search alpha, max atom move = 1 1.85678e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60028 | 0.60028 | 0.60028 | 0.0 | 82.16 Neigh | 0.039843 | 0.039843 | 0.039843 | 0.0 | 5.45 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 2.70 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.11 Other | | 0.06979 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253914 -410.45517 -410.45517 -77.58489 298.00946 -245.46952 -285.29461 -410.45517 0 254000 -410.45567 -410.45567 -4.5455808 -5.7497467 0.50739598 -8.3943916 -410.45567 0 254100 -410.45567 -410.45567 0.13733404 0.13373444 -0.0041590938 0.28242677 -410.45567 0 254200 -410.45567 -410.45567 0.16575998 -0.22249963 0.28136326 0.43841632 -410.45567 0 254300 -410.45567 -410.45567 -0.0048597495 0.026806823 0.0015010593 -0.04288713 -410.45567 0 254400 -410.45567 -410.45567 -2.690268e-05 -0.0011308967 -0.00041202378 0.0014622124 -410.45567 0 254419 -410.45567 -410.45567 -0.0018927694 -0.002151726 -0.0019167994 -0.0016097828 -410.45567 0 Loop time of 0.445611 on 1 procs for 505 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.455172392 -410.455669829 -410.455669829 Force two-norm initial, final = 0.418554 2.86857e-06 Force max component initial, final = 0.254903 1.83984e-06 Final line search alpha, max atom move = 1 1.83984e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37952 | 0.37952 | 0.37952 | 0.0 | 85.17 Neigh | 0.0148 | 0.0148 | 0.0148 | 0.0 | 3.32 Comm | 0.01238 | 0.01238 | 0.01238 | 0.0 | 2.78 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.11 Other | | 0.03831 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254419 -410.46252 -410.46252 -67.814004 229.41438 -247.08311 -185.77329 -410.46252 0 254500 -410.46268 -410.46268 -1.2254146 -3.3313164 0.87741094 -1.2223382 -410.46268 0 254600 -410.46268 -410.46268 -0.3939244 -0.35655482 0.037909387 -0.86312778 -410.46268 0 254700 -410.46268 -410.46268 -0.83607117 -0.30304191 -1.1755436 -1.029628 -410.46268 0 254800 -410.46268 -410.46268 0.054653406 0.14118317 0.19288821 -0.17011116 -410.46268 0 254900 -410.46268 -410.46268 0.050318273 0.033795121 0.026826443 0.090333255 -410.46268 0 255000 -410.46268 -410.46268 -0.010311668 -0.0034017676 -0.050426798 0.022893561 -410.46268 0 255100 -410.46268 -410.46268 0.0012528786 0.026881808 -0.0031068743 -0.020016298 -410.46268 0 255200 -410.46268 -410.46268 8.6619971e-07 -9.9434749e-08 -4.9243398e-07 3.1904679e-06 -410.46268 0 255300 -410.46268 -410.46268 -3.1086428e-07 -9.1287543e-07 -2.3158034e-07 2.1186294e-07 -410.46268 0 255400 -410.46268 -410.46268 2.8501876e-08 -7.8911926e-08 5.3129602e-08 1.1128795e-07 -410.46268 0 255431 -410.46268 -410.46268 -1.2135505e-09 3.2024395e-09 2.0461089e-09 -8.8891999e-09 -410.46268 0 Loop time of 0.935617 on 1 procs for 1012 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462524287 -410.462677934 -410.462677934 Force two-norm initial, final = 0.33098 9.91918e-12 Force max component initial, final = 0.21133 7.60324e-12 Final line search alpha, max atom move = 1 7.60324e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79737 | 0.79737 | 0.79737 | 0.0 | 85.22 Neigh | 0.0077446 | 0.0077446 | 0.0077446 | 0.0 | 0.83 Comm | 0.041956 | 0.041956 | 0.041956 | 0.0 | 4.48 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.12 Other | | 0.08719 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255431 -410.44649 -410.44649 45.887808 200.01538 -218.13519 155.78324 -410.44649 0 255500 -410.44683 -410.44683 -8.9710533 8.9987701 -21.866374 -14.045556 -410.44683 0 255600 -410.44684 -410.44684 -1.3007675 -1.2030987 -1.9401342 -0.75906957 -410.44684 0 255700 -410.44685 -410.44685 0.62766133 -0.13899245 0.50076357 1.5212129 -410.44685 0 255800 -410.44685 -410.44685 0.0091421863 -0.76360294 0.40182885 0.38920065 -410.44685 0 255900 -410.44685 -410.44685 0.020004905 0.022062662 0.01891077 0.019041283 -410.44685 0 256000 -410.44685 -410.44685 0.0002523727 -7.896158e-05 0.0026448028 -0.0018087231 -410.44685 0 256100 -410.44685 -410.44685 7.7429926e-05 0.0009916619 -0.00043407468 -0.00032529744 -410.44685 0 256200 -410.44685 -410.44685 -5.6820205e-07 -6.1360277e-07 -6.4889926e-07 -4.4210413e-07 -410.44685 0 256267 -410.44685 -410.44685 -3.1679144e-09 -3.7780095e-08 -1.0623392e-09 2.9338691e-08 -410.44685 0 Loop time of 0.78814 on 1 procs for 836 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446493082 -410.446845526 -410.446845526 Force two-norm initial, final = 0.292633 4.70815e-11 Force max component initial, final = 0.186561 3.23082e-11 Final line search alpha, max atom move = 1 3.23082e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63443 | 0.63443 | 0.63443 | 0.0 | 80.50 Neigh | 0.021235 | 0.021235 | 0.021235 | 0.0 | 2.69 Comm | 0.036747 | 0.036747 | 0.036747 | 0.0 | 4.66 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.12 Other | | 0.09461 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256267 -410.40599 -410.40599 168.40155 141.72348 -162.57176 526.05293 -410.40599 0 256300 -410.40712 -410.40712 -39.249865 3.9882614 -67.204332 -54.533525 -410.40712 0 256400 -410.40718 -410.40718 3.1640971 4.4148483 6.2688397 -1.1913966 -410.40718 0 256500 -410.40718 -410.40718 0.048732308 -0.68027009 0.62552074 0.20094627 -410.40718 0 256600 -410.40718 -410.40718 0.066967933 -0.069107303 0.32383316 -0.053822057 -410.40718 0 256667 -410.40718 -410.40718 0.00021788582 0.0026558273 -0.0024019108 0.00039974097 -410.40718 0 Loop time of 0.312815 on 1 procs for 400 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405987906 -410.407184842 -410.407184842 Force two-norm initial, final = 0.503891 1.0013e-05 Force max component initial, final = 0.449927 2.27173e-06 Final line search alpha, max atom move = 1 2.27173e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24739 | 0.24739 | 0.24739 | 0.0 | 79.08 Neigh | 0.019652 | 0.019652 | 0.019652 | 0.0 | 6.28 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 3.60 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.14 Other | | 0.03397 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256667 -410.34288 -410.34288 211.90352 47.24276 -102.43964 690.90744 -410.34288 0 256700 -410.34517 -410.34517 -33.009348 11.999014 -73.309375 -37.717683 -410.34517 0 256800 -410.34528 -410.34528 -0.95201841 -1.1182465 -0.88275672 -0.85505204 -410.34528 0 256900 -410.34528 -410.34528 -1.9971833 -0.57131794 -1.7621784 -3.6580536 -410.34528 0 257000 -410.34528 -410.34528 -1.6897696 -2.2958506 -0.9339495 -1.8395087 -410.34528 0 257100 -410.34528 -410.34528 -0.077907108 -0.70154082 0.07930118 0.38851831 -410.34528 0 257200 -410.34528 -410.34528 0.10917801 0.14180401 0.043265437 0.14246459 -410.34528 0 257300 -410.34528 -410.34528 -0.0064376424 -0.0025846119 -0.011440015 -0.0052883005 -410.34528 0 257400 -410.34528 -410.34528 -0.0022968228 -0.0013696459 -0.00087102076 -0.0046498017 -410.34528 0 257500 -410.34528 -410.34528 -1.5522047e-08 6.0851374e-08 2.586871e-08 -1.3328623e-07 -410.34528 0 257600 -410.34528 -410.34528 -3.9187103e-09 1.727256e-09 -9.7659608e-09 -3.7174259e-09 -410.34528 0 257693 -410.34528 -410.34528 1.098157e-09 6.373158e-10 3.6330231e-09 -9.7586779e-10 -410.34528 0 Loop time of 0.825772 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342877365 -410.345282419 -410.345282419 Force two-norm initial, final = 0.630945 3.55275e-12 Force max component initial, final = 0.591001 3.10845e-12 Final line search alpha, max atom move = 1 3.10845e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67042 | 0.67042 | 0.67042 | 0.0 | 81.19 Neigh | 0.031094 | 0.031094 | 0.031094 | 0.0 | 3.77 Comm | 0.029708 | 0.029708 | 0.029708 | 0.0 | 3.60 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.14 Other | | 0.09317 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257693 -410.26301 -410.26301 270.53492 -33.612661 -59.186414 904.40384 -410.26301 0 257700 -410.26583 -410.26583 31.120883 -72.693926 -50.426299 216.48287 -410.26583 0 257800 -410.26693 -410.26693 1.234546 1.9971074 0.47516638 1.2313641 -410.26693 0 257900 -410.26693 -410.26693 0.283323 0.52264071 0.25193905 0.07538923 -410.26693 0 258000 -410.26693 -410.26693 0.60642594 0.030079354 0.95710914 0.83208934 -410.26693 0 258100 -410.26693 -410.26693 -0.066485953 -0.055181629 -0.090090442 -0.054185788 -410.26693 0 258200 -410.26693 -410.26693 0.0075707985 0.0068541965 0.0068733542 0.0089848449 -410.26693 0 258300 -410.26693 -410.26693 6.773117e-05 0.0003577699 -0.00010165598 -5.2920413e-05 -410.26693 0 258320 -410.26693 -410.26693 -2.5763337e-06 1.4015677e-07 1.3488397e-06 -9.2179975e-06 -410.26693 0 Loop time of 0.505226 on 1 procs for 627 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263014643 -410.266931061 -410.266931061 Force two-norm initial, final = 0.816518 1.25678e-08 Force max component initial, final = 0.773753 7.88481e-09 Final line search alpha, max atom move = 1 7.88481e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40685 | 0.40685 | 0.40685 | 0.0 | 80.53 Neigh | 0.023511 | 0.023511 | 0.023511 | 0.0 | 4.65 Comm | 0.017888 | 0.017888 | 0.017888 | 0.0 | 3.54 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.14 Other | | 0.05613 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258320 -410.17273 -410.17273 285.51597 -133.68949 -45.512366 1035.7498 -410.17273 0 258400 -410.17762 -410.17762 -3.3974042 0.26343716 -6.4059108 -4.049739 -410.17762 0 258500 -410.17769 -410.17769 0.069459927 -1.0218313 0.61855574 0.61165536 -410.17769 0 258600 -410.17769 -410.17769 -0.29153151 0.12725927 -1.1926745 0.19082067 -410.17769 0 258700 -410.17769 -410.17769 0.10566184 0.037514213 0.07788926 0.20158203 -410.17769 0 258800 -410.17769 -410.17769 0.0025970359 0.0044171022 0.0037558193 -0.00038181397 -410.17769 0 258900 -410.17769 -410.17769 0.00022775472 0.00038351169 -0.00016221822 0.00046197068 -410.17769 0 259000 -410.17769 -410.17769 2.4119583e-05 -2.0159995e-05 0.00015543506 -6.2916313e-05 -410.17769 0 259100 -410.17769 -410.17769 2.3141442e-07 2.3973216e-07 2.9692943e-07 1.5758166e-07 -410.17769 0 259175 -410.17769 -410.17769 -1.1165495e-09 -1.7310653e-09 -1.5949599e-09 -2.3623271e-11 -410.17769 0 Loop time of 0.66917 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.172727705 -410.177688867 -410.177688867 Force two-norm initial, final = 0.939331 2.7621e-12 Force max component initial, final = 0.886318 1.48201e-12 Final line search alpha, max atom move = 1 1.48201e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53992 | 0.53992 | 0.53992 | 0.0 | 80.68 Neigh | 0.029898 | 0.029898 | 0.029898 | 0.0 | 4.47 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 3.56 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.14 Other | | 0.07445 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259175 -410.07877 -410.07877 323.58906 -173.49842 25.452369 1118.8132 -410.07877 0 259200 -410.08404 -410.08404 -178.58324 -161.0288 -48.632467 -326.08846 -410.08404 0 259300 -410.08443 -410.08443 19.450365 22.567932 9.5225443 26.260619 -410.08443 0 259400 -410.08444 -410.08444 -2.4580672 1.8755091 -4.9819167 -4.2677939 -410.08444 0 259500 -410.08444 -410.08444 -0.10191467 -0.079029743 -0.072399234 -0.15431503 -410.08444 0 259600 -410.08444 -410.08444 -0.0030646484 -0.0018621338 -0.0032217948 -0.0041100166 -410.08444 0 259700 -410.08444 -410.08444 -3.873877e-06 -1.3243377e-05 1.7365706e-05 -1.5743959e-05 -410.08444 0 259800 -410.08444 -410.08444 2.9512748e-07 2.8077844e-07 2.9374526e-07 3.1085875e-07 -410.08444 0 259900 -410.08444 -410.08444 -2.8109223e-08 -4.0052939e-08 -3.1678955e-08 -1.2595775e-08 -410.08444 0 259964 -410.08444 -410.08444 1.1335952e-09 2.8247698e-09 3.8203241e-09 -3.2443082e-09 -410.08444 0 Loop time of 0.633353 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078774691 -410.084438541 -410.084438541 Force two-norm initial, final = 1.01623 5.38322e-12 Force max component initial, final = 0.957629 3.27068e-12 Final line search alpha, max atom move = 1 3.27068e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51168 | 0.51168 | 0.51168 | 0.0 | 80.79 Neigh | 0.027314 | 0.027314 | 0.027314 | 0.0 | 4.31 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 3.57 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.14 Other | | 0.07071 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259964 -409.98768 -409.98768 303.28189 -200.19338 3.1001193 1106.9389 -409.98768 0 260000 -409.99285 -409.99285 -29.259248 -116.64631 26.727201 2.1413704 -409.99285 0 260100 -409.99305 -409.99305 1.0045518 2.8476481 1.9438492 -1.777842 -409.99305 0 260200 -409.99305 -409.99305 0.33773574 -0.52796018 0.79142141 0.749746 -409.99305 0 260300 -409.99305 -409.99305 0.10814942 0.18051933 0.062775805 0.08115314 -409.99305 0 260400 -409.99305 -409.99305 -9.5711987e-06 -0.0049239123 0.0054954981 -0.00060029941 -409.99305 0 260500 -409.99305 -409.99305 6.7418656e-06 6.3510173e-06 4.5446025e-06 9.329977e-06 -409.99305 0 260600 -409.99305 -409.99305 7.6343866e-09 9.477126e-08 -2.6206871e-08 -4.5661228e-08 -409.99305 0 260611 -409.99305 -409.99305 4.2297274e-09 2.67147e-08 -2.9904425e-08 1.5878907e-08 -409.99305 0 Loop time of 0.531704 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98768242 -409.993052588 -409.993052588 Force two-norm initial, final = 1.00806 3.80996e-11 Force max component initial, final = 0.947751 2.56102e-11 Final line search alpha, max atom move = 1 2.56102e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42156 | 0.42156 | 0.42156 | 0.0 | 79.28 Neigh | 0.031182 | 0.031182 | 0.031182 | 0.0 | 5.86 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 3.62 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.14 Other | | 0.05886 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260611 -409.90292 -409.90292 353.4299 -162.46227 55.943038 1166.8089 -409.90292 0 260700 -409.90821 -409.90821 9.3698212 17.84276 22.264435 -11.997731 -409.90821 0 260800 -409.90829 -409.90829 1.8158459 2.7195514 1.4707267 1.2572597 -409.90829 0 260900 -409.90829 -409.90829 -0.98750368 -0.52149788 -1.398502 -1.0425112 -409.90829 0 261000 -409.90829 -409.90829 -4.2718566 -3.7908067 -6.8138137 -2.2109493 -409.90829 0 261100 -409.90829 -409.90829 0.025274033 0.077412936 -0.066666442 0.065075605 -409.90829 0 261200 -409.90829 -409.90829 0.075202134 0.1740505 -0.050256638 0.10181254 -409.90829 0 261300 -409.90829 -409.90829 0.07287261 0.13359208 -0.062356786 0.14738253 -409.90829 0 261400 -409.90829 -409.90829 0.00054657413 0.0004962321 0.00069444984 0.00044904044 -409.90829 0 261500 -409.90829 -409.90829 1.3270433e-07 5.5340921e-09 5.6834607e-08 3.357443e-07 -409.90829 0 261600 -409.90829 -409.90829 -5.4733982e-09 -1.0010539e-08 -2.9479034e-09 -3.4617523e-09 -409.90829 0 261646 -409.90829 -409.90829 -1.6662342e-08 -1.8636996e-08 -1.6112735e-08 -1.5237294e-08 -409.90829 0 Loop time of 0.851069 on 1 procs for 1035 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.902924461 -409.908289244 -409.908289244 Force two-norm initial, final = 1.05089 2.50137e-11 Force max component initial, final = 0.999288 1.59695e-11 Final line search alpha, max atom move = 1 1.59695e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68365 | 0.68365 | 0.68365 | 0.0 | 80.33 Neigh | 0.042059 | 0.042059 | 0.042059 | 0.0 | 4.94 Comm | 0.030145 | 0.030145 | 0.030145 | 0.0 | 3.54 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.14 Other | | 0.09383 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261646 -409.8298 -409.8298 298.03555 -184.96962 24.269719 1054.8065 -409.8298 0 261700 -409.83403 -409.83403 13.186189 15.160651 -17.051354 41.449269 -409.83403 0 261800 -409.83417 -409.83417 -4.443019 -3.8048641 3.3816637 -12.905857 -409.83417 0 261900 -409.83417 -409.83417 0.016383117 0.058638107 0.021202687 -0.030691441 -409.83417 0 262000 -409.83417 -409.83417 -0.0039993541 -0.0041911177 -0.0035469439 -0.0042600007 -409.83417 0 262100 -409.83417 -409.83417 4.8764473e-05 6.9642321e-05 3.5545426e-05 4.1105672e-05 -409.83417 0 262200 -409.83417 -409.83417 1.6045572e-08 5.5098567e-08 8.8546282e-08 -9.5508134e-08 -409.83417 0 262300 -409.83417 -409.83417 5.9859875e-09 1.2389049e-08 9.6853687e-09 -4.116455e-09 -409.83417 0 262308 -409.83417 -409.83417 2.5004085e-09 1.7500713e-09 2.759475e-11 5.7235595e-09 -409.83417 0 Loop time of 0.532255 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829799244 -409.834170832 -409.834170832 Force two-norm initial, final = 0.952768 6.09835e-12 Force max component initial, final = 0.903657 4.90275e-12 Final line search alpha, max atom move = 1 4.90275e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41995 | 0.41995 | 0.41995 | 0.0 | 78.90 Neigh | 0.033472 | 0.033472 | 0.033472 | 0.0 | 6.29 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 3.69 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.14 Other | | 0.05832 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262308 -409.76836 -409.76836 172.61357 -213.52375 -45.578797 776.94326 -409.76836 0 262400 -409.77094 -409.77094 0.97098121 5.084674 1.5470878 -3.7188182 -409.77094 0 262500 -409.77095 -409.77095 3.6634888 4.9900377 2.8996373 3.1007915 -409.77095 0 262600 -409.77095 -409.77095 -0.034191667 0.39789686 -0.31365306 -0.1868188 -409.77095 0 262700 -409.77095 -409.77095 -0.048935454 -0.10230054 -0.11783645 0.073330631 -409.77095 0 262800 -409.77095 -409.77095 0.036797429 0.070644662 0.018059339 0.021688285 -409.77095 0 262900 -409.77095 -409.77095 -2.8800327e-05 -8.8319561e-05 0.00011641684 -0.00011449826 -409.77095 0 262957 -409.77095 -409.77095 3.271053e-07 7.8421411e-07 4.3691093e-07 -2.3980915e-07 -409.77095 0 Loop time of 0.507073 on 1 procs for 649 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.768360192 -409.770950403 -409.770950403 Force two-norm initial, final = 0.720653 8.9384e-10 Force max component initial, final = 0.665814 6.72271e-10 Final line search alpha, max atom move = 1 6.72271e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41407 | 0.41407 | 0.41407 | 0.0 | 81.66 Neigh | 0.017135 | 0.017135 | 0.017135 | 0.0 | 3.38 Comm | 0.017907 | 0.017907 | 0.017907 | 0.0 | 3.53 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.15 Other | | 0.0571 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262957 -409.71763 -409.71763 177.87538 -143.86101 16.802464 660.68468 -409.71763 0 263000 -409.71942 -409.71942 -4.6121056 -37.29615 2.3802348 21.079599 -409.71942 0 263100 -409.71949 -409.71949 0.085584261 0.30908561 -1.2457828 1.1934499 -409.71949 0 263200 -409.7195 -409.7195 -0.16758358 -0.043510969 -0.63557826 0.17633851 -409.7195 0 263300 -409.7195 -409.7195 -0.10409905 -0.14819352 -0.13098582 -0.033117825 -409.7195 0 263400 -409.7195 -409.7195 0.00025046179 0.00030798991 0.00030588565 0.00013750981 -409.7195 0 263500 -409.7195 -409.7195 1.819817e-07 5.1615307e-06 -4.449248e-06 -1.6633765e-07 -409.7195 0 263600 -409.7195 -409.7195 1.0096048e-09 -2.0467831e-09 -2.3302673e-08 2.837827e-08 -409.7195 0 263696 -409.7195 -409.7195 4.9036791e-09 -2.8798762e-09 2.3899704e-08 -6.30879e-09 -409.7195 0 Loop time of 0.60542 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717632028 -409.719497805 -409.719497805 Force two-norm initial, final = 0.604444 2.3116e-11 Force max component initial, final = 0.56629 2.04884e-11 Final line search alpha, max atom move = 1 2.04884e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47681 | 0.47681 | 0.47681 | 0.0 | 78.76 Neigh | 0.03763 | 0.03763 | 0.03763 | 0.0 | 6.22 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 3.75 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.15 Other | | 0.06723 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 83 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263696 -409.67917 -409.67917 136.79623 -106.29209 14.529484 502.15128 -409.67917 0 263700 -409.6795 -409.6795 -370.10776 -485.27469 -736.13566 111.08708 -409.6795 0 263800 -409.68025 -409.68025 0.19222385 -12.055559 3.7550378 8.8771927 -409.68025 0 263900 -409.68026 -409.68026 -0.008588039 -0.42890995 0.95810055 -0.55495472 -409.68026 0 264000 -409.68026 -409.68026 0.17061763 0.021206929 -0.77806906 1.268715 -409.68026 0 264100 -409.68026 -409.68026 -0.02256582 -0.033646442 -0.025819271 -0.0082317479 -409.68026 0 264200 -409.68026 -409.68026 -4.9965396e-05 9.9016361e-05 0.00013188679 -0.00038079934 -409.68026 0 264300 -409.68026 -409.68026 -1.8665109e-05 -1.8018839e-05 -2.131691e-05 -1.6659579e-05 -409.68026 0 264400 -409.68026 -409.68026 -1.9986342e-08 2.4806704e-07 -8.4849808e-07 5.4047202e-07 -409.68026 0 264500 -409.68026 -409.68026 6.2426809e-09 7.8478651e-10 7.2837216e-09 1.0659535e-08 -409.68026 0 264560 -409.68026 -409.68026 -4.4495406e-09 -1.5255318e-09 -6.819816e-09 -5.003274e-09 -409.68026 0 Loop time of 0.685998 on 1 procs for 864 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679172896 -409.6802572 -409.6802572 Force two-norm initial, final = 0.458844 9.94822e-12 Force max component initial, final = 0.430488 5.84729e-12 Final line search alpha, max atom move = 1 5.84729e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56397 | 0.56397 | 0.56397 | 0.0 | 82.21 Neigh | 0.019238 | 0.019238 | 0.019238 | 0.0 | 2.80 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 3.49 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.14 Other | | 0.0777 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264560 -409.6531 -409.6531 93.178663 -66.177483 9.5178095 336.19566 -409.6531 0 264600 -409.65357 -409.65357 10.505665 7.6299166 9.1669476 14.720131 -409.65357 0 264700 -409.6536 -409.6536 -0.36396887 -0.7478673 0.08874416 -0.43278348 -409.6536 0 264800 -409.6536 -409.6536 0.2627361 0.18029436 0.29424629 0.31366766 -409.6536 0 264900 -409.6536 -409.6536 0.098621803 -0.16363318 0.15892625 0.30057234 -409.6536 0 265000 -409.6536 -409.6536 5.2079665e-06 -9.7618218e-06 4.5380851e-05 -1.999513e-05 -409.6536 0 265100 -409.6536 -409.6536 -8.0911499e-09 -5.7925662e-08 2.1031547e-07 -1.7666326e-07 -409.6536 0 265200 -409.6536 -409.6536 2.0057921e-08 3.4980105e-08 1.31986e-08 1.1995058e-08 -409.6536 0 265300 -409.6536 -409.6536 -4.2703955e-09 1.0766188e-09 -1.4571557e-08 6.8375128e-10 -409.6536 0 265336 -409.6536 -409.6536 1.7766067e-09 2.2057305e-09 2.2678044e-09 8.5628526e-10 -409.6536 0 Loop time of 0.603337 on 1 procs for 776 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.653103906 -409.653598266 -409.653598266 Force two-norm initial, final = 0.306463 3.2291e-12 Force max component initial, final = 0.288258 1.94462e-12 Final line search alpha, max atom move = 1 1.94462e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48603 | 0.48603 | 0.48603 | 0.0 | 80.56 Neigh | 0.018049 | 0.018049 | 0.018049 | 0.0 | 2.99 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 3.41 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.14 Other | | 0.07771 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265336 -409.64032 -409.64032 90.794461 71.966986 4.6010226 195.81538 -409.64032 0 265400 -409.64049 -409.64049 1.1095882 -0.54515408 4.1513858 -0.27746718 -409.64049 0 265500 -409.6405 -409.6405 -0.12815968 -0.26757769 -0.18106793 0.064166588 -409.6405 0 265600 -409.6405 -409.6405 -0.001277654 -0.004942715 -8.7815631e-05 0.0011975686 -409.6405 0 265700 -409.6405 -409.6405 0.00037417611 0.00039487717 0.00061768802 0.00010996315 -409.6405 0 265734 -409.6405 -409.6405 -0.000160864 -0.00011107599 -0.00021294822 -0.0001585678 -409.6405 0 Loop time of 0.428733 on 1 procs for 398 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640317658 -409.640495092 -409.640495092 Force two-norm initial, final = 0.186231 3.55895e-07 Force max component initial, final = 0.167911 1.82622e-07 Final line search alpha, max atom move = 1 1.82622e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32885 | 0.32885 | 0.32885 | 0.0 | 76.70 Neigh | 0.0093157 | 0.0093157 | 0.0093157 | 0.0 | 2.17 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 6.14 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.11 Other | | 0.06369 | | | 14.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265734 -409.64085 -409.64085 -1.127296 3.6619817 -2.269683 -4.7741865 -409.64085 0 265800 -409.64086 -409.64086 -0.05794423 -0.013306164 -0.065803575 -0.094722951 -409.64086 0 265900 -409.64086 -409.64086 -0.036492367 -0.017685233 -0.1432574 0.051465526 -409.64086 0 266000 -409.64086 -409.64086 -0.0018791631 -0.02419383 0.023949351 -0.0053930103 -409.64086 0 266019 -409.64086 -409.64086 0.0042300944 0.0050635927 0.0035470477 0.0040796429 -409.64086 0 Loop time of 0.194874 on 1 procs for 285 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.64085467 -409.640864089 -409.640864089 Force two-norm initial, final = 0.0130389 7.90776e-06 Force max component initial, final = 0.00452529 4.34238e-06 Final line search alpha, max atom move = 1 4.34238e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16548 | 0.16548 | 0.16548 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066521 | 0.0066521 | 0.0066521 | 0.0 | 3.41 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.04 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.14 Other | | 0.02238 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266019 -409.6546 -409.6546 -92.385391 -65.874031 -9.0063926 -202.27575 -409.6546 0 266100 -409.65479 -409.65479 0.24974182 0.2971771 -0.057779384 0.50982775 -409.65479 0 266200 -409.65479 -409.65479 -0.98647926 -0.82841653 -2.9942102 0.86318896 -409.65479 0 266300 -409.65479 -409.65479 -0.30554244 -0.32209347 0.13582754 -0.73036139 -409.65479 0 266400 -409.65479 -409.65479 0.016266117 0.15523022 -0.050166087 -0.056265781 -409.65479 0 266481 -409.65479 -409.65479 -0.0031313827 -0.0024948946 -0.0037209676 -0.003178286 -409.65479 0 Loop time of 0.335756 on 1 procs for 462 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.654602744 -409.654793356 -409.654793356 Force two-norm initial, final = 0.190043 5.69397e-06 Force max component initial, final = 0.173466 3.19066e-06 Final line search alpha, max atom move = 1 3.19066e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27968 | 0.27968 | 0.27968 | 0.0 | 83.30 Neigh | 0.005357 | 0.005357 | 0.005357 | 0.0 | 1.60 Comm | 0.011664 | 0.011664 | 0.011664 | 0.0 | 3.47 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.14 Other | | 0.03849 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266481 -409.68166 -409.68166 -92.723779 70.066849 -13.688011 -334.55018 -409.68166 0 266500 -409.68211 -409.68211 0.11687176 -22.37038 30.893931 -8.1729353 -409.68211 0 266600 -409.68217 -409.68217 -0.77618021 2.2755575 -1.343415 -3.2606831 -409.68217 0 266700 -409.68217 -409.68217 -0.28305978 -0.10414593 -0.47097676 -0.27405666 -409.68217 0 266800 -409.68217 -409.68217 -0.054565652 -0.025374453 -0.084585243 -0.05373726 -409.68217 0 266900 -409.68217 -409.68217 0.031269287 0.026398626 0.038175724 0.029233512 -409.68217 0 267000 -409.68217 -409.68217 -2.1924329e-05 -0.0008457625 0.00068531372 9.4675794e-05 -409.68217 0 267094 -409.68217 -409.68217 -3.819702e-07 -3.9092277e-06 9.4629297e-06 -6.6996126e-06 -409.68217 0 Loop time of 0.486115 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.681661691 -409.68216959 -409.68216959 Force two-norm initial, final = 0.305613 1.05151e-08 Force max component initial, final = 0.286875 8.11369e-09 Final line search alpha, max atom move = 1 8.11369e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39373 | 0.39373 | 0.39373 | 0.0 | 81.00 Neigh | 0.018642 | 0.018642 | 0.018642 | 0.0 | 3.83 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 3.58 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.15 Other | | 0.05548 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267094 -409.72099 -409.72099 -133.08026 106.21465 -18.297478 -487.15795 -409.72099 0 267100 -409.72176 -409.72176 69.313349 26.974031 94.053152 86.912864 -409.72176 0 267200 -409.72207 -409.72207 3.5872625 3.5144761 2.1913616 5.05595 -409.72207 0 267300 -409.72207 -409.72207 -1.613263 -3.4545344 -0.85043323 -0.53482128 -409.72207 0 267400 -409.72207 -409.72207 -0.021448617 -0.040944726 -0.0038528756 -0.019548248 -409.72207 0 267500 -409.72207 -409.72207 -0.0084629014 -0.032223091 -0.018220621 0.025055008 -409.72207 0 267543 -409.72207 -409.72207 0.00045699476 0.002095237 0.0020461416 -0.0027703943 -409.72207 0 Loop time of 0.348779 on 1 procs for 449 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.720990319 -409.722072991 -409.722072991 Force two-norm initial, final = 0.445613 7.11443e-06 Force max component initial, final = 0.417692 2.3755e-06 Final line search alpha, max atom move = 1 2.3755e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27317 | 0.27317 | 0.27317 | 0.0 | 78.32 Neigh | 0.024089 | 0.024089 | 0.024089 | 0.0 | 6.91 Comm | 0.012833 | 0.012833 | 0.012833 | 0.0 | 3.68 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.14 Other | | 0.03812 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267543 -409.77227 -409.77227 -174.28962 134.97276 -26.60578 -631.23585 -409.77227 0 267600 -409.77405 -409.77405 16.52127 21.242838 13.074102 15.24687 -409.77405 0 267700 -409.7741 -409.7741 0.055896966 0.050357211 0.078007353 0.039326334 -409.7741 0 267800 -409.7741 -409.7741 0.0070836786 0.06340348 -0.092609581 0.050457137 -409.7741 0 267895 -409.7741 -409.7741 -0.0018396117 -0.0043982188 -0.0040099171 0.0028893008 -409.7741 0 Loop time of 0.292531 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.772265672 -409.774100189 -409.774100189 Force two-norm initial, final = 0.57716 8.09462e-06 Force max component initial, final = 0.541145 3.76936e-06 Final line search alpha, max atom move = 1 3.76936e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22217 | 0.22217 | 0.22217 | 0.0 | 75.95 Neigh | 0.027251 | 0.027251 | 0.027251 | 0.0 | 9.32 Comm | 0.011183 | 0.011183 | 0.011183 | 0.0 | 3.82 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.14 Other | | 0.03146 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267895 -409.83531 -409.83531 -161.33532 202.40329 40.575987 -726.98523 -409.83531 0 267900 -409.83703 -409.83703 202.84041 245.69829 464.48657 -101.66363 -409.83703 0 268000 -409.83778 -409.83778 -5.0092859 -15.052599 1.3468699 -1.3221284 -409.83778 0 268100 -409.8378 -409.8378 2.9326725 2.796369 2.2455856 3.7560628 -409.8378 0 268200 -409.8378 -409.8378 -0.11689077 -0.1410596 -0.16817772 -0.041434975 -409.8378 0 268300 -409.8378 -409.8378 -0.0018688904 -0.0019781035 -0.0018294801 -0.0017990875 -409.8378 0 268400 -409.8378 -409.8378 9.0834964e-07 7.3552474e-07 1.0344135e-06 9.5511071e-07 -409.8378 0 268500 -409.8378 -409.8378 2.3219746e-09 1.0229516e-08 3.4917574e-09 -6.7553493e-09 -409.8378 0 268566 -409.8378 -409.8378 -3.8073127e-09 -4.8282564e-09 -2.9693132e-09 -3.6243684e-09 -409.8378 0 Loop time of 0.531409 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835306657 -409.83780148 -409.83780148 Force two-norm initial, final = 0.674559 5.9791e-12 Force max component initial, final = 0.623112 4.13696e-12 Final line search alpha, max atom move = 1 4.13696e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41729 | 0.41729 | 0.41729 | 0.0 | 78.52 Neigh | 0.035069 | 0.035069 | 0.035069 | 0.0 | 6.60 Comm | 0.019575 | 0.019575 | 0.019575 | 0.0 | 3.68 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.14 Other | | 0.05858 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268566 -409.90851 -409.90851 -234.60467 180.75819 -24.539447 -860.03275 -409.90851 0 268600 -409.91196 -409.91196 -121.13808 81.094166 -189.50624 -255.00216 -409.91196 0 268700 -409.9123 -409.9123 2.1602454 2.0642554 1.8742235 2.5422572 -409.9123 0 268800 -409.91231 -409.91231 -2.3986296 -2.3930793 -3.8591951 -0.94361441 -409.91231 0 268900 -409.91231 -409.91231 0.072644495 0.1681343 -0.1529013 0.20270048 -409.91231 0 269000 -409.91231 -409.91231 -0.13728098 -0.29511015 0.011908298 -0.12864108 -409.91231 0 269100 -409.91231 -409.91231 -0.05757052 -0.12010501 -0.0055947795 -0.047011772 -409.91231 0 269200 -409.91231 -409.91231 -0.089046682 -0.050252217 -0.10761157 -0.10927625 -409.91231 0 269300 -409.91231 -409.91231 0.034744608 -0.37389119 0.12548724 0.35263777 -409.91231 0 269400 -409.91231 -409.91231 0.0020231892 -0.0048363252 0.013848652 -0.0029427588 -409.91231 0 269408 -409.91231 -409.91231 0.020674122 0.016341071 0.031602918 0.014078376 -409.91231 0 Loop time of 0.638123 on 1 procs for 842 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90850885 -409.912307615 -409.912307615 Force two-norm initial, final = 0.786252 3.29122e-05 Force max component initial, final = 0.73701 2.70746e-05 Final line search alpha, max atom move = 1 2.70746e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5115 | 0.5115 | 0.5115 | 0.0 | 80.16 Neigh | 0.030988 | 0.030988 | 0.030988 | 0.0 | 4.86 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 3.62 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.15 Other | | 0.07144 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269408 -409.99301 -409.99301 -279.81677 151.33023 -29.097909 -961.68263 -409.99301 0 269500 -409.99773 -409.99773 -10.94216 -8.5299567 -6.6126691 -17.683854 -409.99773 0 269600 -409.99781 -409.99781 2.2011599 2.0255376 2.3215612 2.2563809 -409.99781 0 269700 -409.99781 -409.99781 -0.42418943 0.26865006 -0.13063869 -1.4105797 -409.99781 0 269800 -409.99781 -409.99781 0.039433027 0.090251118 0.017574052 0.010473909 -409.99781 0 269900 -409.99781 -409.99781 0.018424544 0.023798454 0.025738298 0.0057368814 -409.99781 0 270000 -409.99781 -409.99781 -0.00013606329 -0.0001812426 -0.00036145856 0.00013451128 -409.99781 0 270100 -409.99781 -409.99781 -5.6979398e-07 2.4333654e-06 -1.4727326e-06 -2.6700148e-06 -409.99781 0 270200 -409.99781 -409.99781 -1.7458731e-10 3.4172055e-09 -1.1119773e-09 -2.8289902e-09 -409.99781 0 270208 -409.99781 -409.99781 3.8091479e-09 -9.4119965e-09 -2.5091133e-09 2.3348553e-08 -409.99781 0 Loop time of 0.616123 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993005868 -409.997809771 -409.997809771 Force two-norm initial, final = 0.872152 2.18178e-11 Force max component initial, final = 0.823864 2.00057e-11 Final line search alpha, max atom move = 1 2.00057e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48313 | 0.48313 | 0.48313 | 0.0 | 78.41 Neigh | 0.041501 | 0.041501 | 0.041501 | 0.0 | 6.74 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 3.70 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.14 Other | | 0.06768 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270208 -410.08537 -410.08537 -281.92842 175.54489 -4.1737966 -1017.1563 -410.08537 0 270300 -410.09042 -410.09042 -2.9993329 -3.2677521 -9.019796 3.2895494 -410.09042 0 270400 -410.09044 -410.09044 -4.3659641 -6.1009833 -4.3258898 -2.6710192 -410.09044 0 270500 -410.09044 -410.09044 -0.26521709 0.15095351 -0.63516192 -0.31144287 -410.09044 0 270600 -410.09044 -410.09044 0.038503837 0.021559951 0.047294984 0.046656578 -410.09044 0 270700 -410.09044 -410.09044 -2.0558179e-05 6.8322833e-05 9.348454e-05 -0.00022348191 -410.09044 0 270775 -410.09044 -410.09044 5.8904042e-07 4.0193265e-07 6.0283237e-07 7.6235624e-07 -410.09044 0 Loop time of 0.449024 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0853697 -410.090443203 -410.090443203 Force two-norm initial, final = 0.923822 1.65134e-09 Force max component initial, final = 0.871108 6.53024e-10 Final line search alpha, max atom move = 1 6.53024e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35527 | 0.35527 | 0.35527 | 0.0 | 79.12 Neigh | 0.026012 | 0.026012 | 0.026012 | 0.0 | 5.79 Comm | 0.016561 | 0.016561 | 0.016561 | 0.0 | 3.69 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.15 Other | | 0.05039 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270775 -410.17949 -410.17949 -324.15715 144.83986 -80.126359 -1037.185 -410.17949 0 270800 -410.1845 -410.1845 31.316414 8.0046461 104.04651 -18.101912 -410.1845 0 270900 -410.18492 -410.18492 -3.0239306 -1.0423063 13.958987 -21.988472 -410.18492 0 271000 -410.18493 -410.18493 3.4215922 3.5213357 6.8862932 -0.14285238 -410.18493 0 271100 -410.18493 -410.18493 0.25266147 0.35775632 0.45642666 -0.05619858 -410.18493 0 271200 -410.18493 -410.18493 -0.00091868566 0.045770178 -0.018484298 -0.030041937 -410.18493 0 271300 -410.18493 -410.18493 -1.6064143e-05 -4.213601e-05 6.0897818e-05 -6.6954237e-05 -410.18493 0 271400 -410.18493 -410.18493 1.9945825e-08 2.0446834e-08 1.9729065e-08 1.9661575e-08 -410.18493 0 271500 -410.18493 -410.18493 1.3792184e-09 1.8039276e-09 3.0446056e-09 -7.1087792e-10 -410.18493 0 271560 -410.18493 -410.18493 3.5522858e-09 -1.8141019e-10 3.648001e-09 7.1902666e-09 -410.18493 0 Loop time of 0.635643 on 1 procs for 785 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179491653 -410.184930847 -410.184930847 Force two-norm initial, final = 0.941255 6.96112e-12 Force max component initial, final = 0.888012 6.15727e-12 Final line search alpha, max atom move = 1 6.15727e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50031 | 0.50031 | 0.50031 | 0.0 | 78.71 Neigh | 0.039827 | 0.039827 | 0.039827 | 0.0 | 6.27 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 3.70 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.14 Other | | 0.07094 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271560 -410.27071 -410.27071 -223.35419 147.63744 40.737707 -858.43773 -410.27071 0 271600 -410.27508 -410.27508 13.876564 20.567691 -0.39987971 21.461881 -410.27508 0 271700 -410.27526 -410.27526 -0.60348908 -3.0741246 2.1795759 -0.91591857 -410.27526 0 271800 -410.27526 -410.27526 -0.10569687 0.0044847078 0.042478289 -0.3640536 -410.27526 0 271900 -410.27526 -410.27526 0.034663372 0.03409251 -0.054243512 0.12414112 -410.27526 0 272000 -410.27526 -410.27526 5.2774082e-06 3.0989529e-05 1.6337491e-05 -3.1494795e-05 -410.27526 0 272100 -410.27526 -410.27526 1.9095651e-06 2.4618066e-06 2.8767122e-06 3.9017654e-07 -410.27526 0 272200 -410.27526 -410.27526 1.6185988e-08 1.2672686e-08 1.9839088e-09 3.3901369e-08 -410.27526 0 272263 -410.27526 -410.27526 -1.3013969e-09 -7.5527783e-10 -7.8327811e-10 -2.3656347e-09 -410.27526 0 Loop time of 0.537616 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270713578 -410.275264682 -410.275264682 Force two-norm initial, final = 0.787981 3.42633e-12 Force max component initial, final = 0.734749 2.02524e-12 Final line search alpha, max atom move = 1 2.02524e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4328 | 0.4328 | 0.4328 | 0.0 | 80.50 Neigh | 0.023401 | 0.023401 | 0.023401 | 0.0 | 4.35 Comm | 0.019563 | 0.019563 | 0.019563 | 0.0 | 3.64 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.14 Other | | 0.06094 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272263 -410.3516 -410.3516 -207.26319 68.64361 67.715271 -758.14845 -410.3516 0 272300 -410.35479 -410.35479 23.142884 28.0102 26.30571 15.112741 -410.35479 0 272400 -410.35494 -410.35494 -0.24414069 2.2856808 -1.193809 -1.8242939 -410.35494 0 272500 -410.35494 -410.35494 0.024484714 -0.99651892 -0.13022458 1.2001976 -410.35494 0 272600 -410.35494 -410.35494 -0.031081193 0.025947383 -0.12386076 0.0046698016 -410.35494 0 272700 -410.35494 -410.35494 0.00205567 0.0010530168 0.0030772383 0.0020367549 -410.35494 0 272723 -410.35494 -410.35494 -6.6167824e-05 0.0001776784 0.00011691986 -0.00049310173 -410.35494 0 Loop time of 0.367649 on 1 procs for 460 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351595637 -410.35494141 -410.35494141 Force two-norm initial, final = 0.691656 4.64318e-07 Force max component initial, final = 0.648752 4.22029e-07 Final line search alpha, max atom move = 1 4.22029e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28111 | 0.28111 | 0.28111 | 0.0 | 76.46 Neigh | 0.032012 | 0.032012 | 0.032012 | 0.0 | 8.71 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.82 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.14 Other | | 0.03986 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272723 -410.4165 -410.4165 -162.25473 -16.706825 100.02891 -570.08626 -410.4165 0 272800 -410.41845 -410.41845 -7.795975 -44.529667 -2.836903 23.978645 -410.41845 0 272900 -410.41848 -410.41848 -0.037588989 -0.63674005 0.079201829 0.44477125 -410.41848 0 273000 -410.41849 -410.41849 -0.97518153 -0.95355476 -0.41351656 -1.5584733 -410.41849 0 273100 -410.41849 -410.41849 0.1544597 0.56956464 0.040596737 -0.14678227 -410.41849 0 273200 -410.41849 -410.41849 0.0226924 -0.021189821 0.023370903 0.065896117 -410.41849 0 273300 -410.41849 -410.41849 0.028084301 0.02456835 0.037587638 0.022096913 -410.41849 0 273400 -410.41849 -410.41849 0.0091473861 0.041503494 0.013174165 -0.027235501 -410.41849 0 273500 -410.41849 -410.41849 -0.00023849531 -0.00023130344 -0.00024667486 -0.00023750764 -410.41849 0 273517 -410.41849 -410.41849 -1.8140212e-06 1.8475053e-05 -4.8054497e-05 2.413738e-05 -410.41849 0 Loop time of 0.617611 on 1 procs for 794 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416500822 -410.418485614 -410.418485614 Force two-norm initial, final = 0.526032 5.34563e-08 Force max component initial, final = 0.487733 4.11039e-08 Final line search alpha, max atom move = 1 4.11039e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49293 | 0.49293 | 0.49293 | 0.0 | 79.81 Neigh | 0.031187 | 0.031187 | 0.031187 | 0.0 | 5.05 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 3.67 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.14 Other | | 0.06975 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273517 -410.45927 -410.45927 -124.64239 -112.03666 162.51449 -424.40501 -410.45927 0 273600 -410.46023 -410.46023 -2.2482247 0.092440058 -3.1379244 -3.6991897 -410.46023 0 273700 -410.46023 -410.46023 0.77164772 1.231266 0.33741249 0.74626471 -410.46023 0 273800 -410.46023 -410.46023 0.23305102 0.55187595 -0.17813502 0.32541213 -410.46023 0 273900 -410.46023 -410.46023 -0.043452348 0.047040112 -0.19420207 0.016804911 -410.46023 0 274000 -410.46023 -410.46023 0.14148689 0.17396371 0.023197536 0.22729944 -410.46023 0 274100 -410.46023 -410.46023 0.00040557426 0.0012662842 0.00062211628 -0.0006716777 -410.46023 0 274191 -410.46023 -410.46023 -0.00088176727 -0.0013747925 0.00052447999 -0.0017949893 -410.46023 0 Loop time of 0.518179 on 1 procs for 674 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459274365 -410.460230398 -410.460230398 Force two-norm initial, final = 0.417392 2.60636e-06 Force max component initial, final = 0.363047 1.53566e-06 Final line search alpha, max atom move = 1 1.53566e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42311 | 0.42311 | 0.42311 | 0.0 | 81.65 Neigh | 0.015063 | 0.015063 | 0.015063 | 0.0 | 2.91 Comm | 0.01851 | 0.01851 | 0.01851 | 0.0 | 3.57 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.16 Other | | 0.06058 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274191 -410.47648 -410.47648 -50.942516 -195.25021 205.06433 -162.64167 -410.47648 0 274200 -410.47662 -410.47662 48.845768 55.048559 -23.690177 115.17892 -410.47662 0 274300 -410.47666 -410.47666 3.4355625 5.0984765 5.7588539 -0.55064289 -410.47666 0 274400 -410.47666 -410.47666 -0.26810377 -0.79188549 -0.088738732 0.076312918 -410.47666 0 274500 -410.47666 -410.47666 -0.026633836 -0.0049317713 -0.17460378 0.099634045 -410.47666 0 274600 -410.47666 -410.47666 0.15676879 0.21692363 0.10542623 0.1479565 -410.47666 0 274700 -410.47666 -410.47666 -2.3769397e-05 0.00017042357 0.0001576008 -0.00039933256 -410.47666 0 274800 -410.47666 -410.47666 -6.5571906e-07 -9.749529e-07 -1.689103e-07 -8.23294e-07 -410.47666 0 274900 -410.47666 -410.47666 -6.4292557e-08 -4.5915205e-08 3.6385197e-08 -1.8334766e-07 -410.47666 0 274944 -410.47666 -410.47666 2.3369684e-09 5.7424095e-09 4.1231503e-10 8.5618061e-10 -410.47666 0 Loop time of 0.561717 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476476675 -410.476664234 -410.476664234 Force two-norm initial, final = 0.283547 6.18017e-12 Force max component initial, final = 0.1754 4.91221e-12 Final line search alpha, max atom move = 1 4.91221e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46723 | 0.46723 | 0.46723 | 0.0 | 83.18 Neigh | 0.0067503 | 0.0067503 | 0.0067503 | 0.0 | 1.20 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 3.56 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.15 Other | | 0.06676 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274944 -410.46872 -410.46872 21.177323 -265.44619 238.15258 90.82557 -410.46872 0 275000 -410.46883 -410.46883 -9.411337 -17.450242 -4.5294172 -6.2543521 -410.46883 0 275100 -410.46883 -410.46883 -0.15841264 0.42220455 0.24003038 -1.1374729 -410.46883 0 275200 -410.46883 -410.46883 -0.052373765 -0.25700652 0.17036257 -0.070477345 -410.46883 0 275300 -410.46883 -410.46883 0.25353835 2.8021679 -0.66952981 -1.372023 -410.46883 0 275400 -410.46883 -410.46883 0.022948288 0.35839334 -0.10458971 -0.18495877 -410.46883 0 275500 -410.46883 -410.46883 -0.005815094 -0.0063743371 -0.0040707645 -0.0070001802 -410.46883 0 275600 -410.46883 -410.46883 -0.00016670597 -0.00033588371 -0.00025421426 8.9980054e-05 -410.46883 0 275700 -410.46883 -410.46883 -7.4699727e-07 -1.6333523e-05 7.3570441e-06 6.7354869e-06 -410.46883 0 275800 -410.46883 -410.46883 -1.8541293e-08 -2.5749973e-08 -1.5417655e-08 -1.4456252e-08 -410.46883 0 275880 -410.46883 -410.46883 -4.3468822e-10 4.7781766e-10 -1.9531724e-09 1.7129006e-10 -410.46883 0 Loop time of 0.695507 on 1 procs for 936 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468715687 -410.468830022 -410.468830022 Force two-norm initial, final = 0.316396 2.35853e-12 Force max component initial, final = 0.227038 1.67025e-12 Final line search alpha, max atom move = 1 1.67025e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58088 | 0.58088 | 0.58088 | 0.0 | 83.52 Neigh | 0.0067363 | 0.0067363 | 0.0067363 | 0.0 | 0.97 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 3.49 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.15 Other | | 0.08243 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275880 -410.4404 -410.4404 82.649858 -313.51223 257.02814 304.43366 -410.4404 0 275900 -410.44087 -410.44087 -1.9212085 15.888951 -21.668255 0.015678451 -410.44087 0 276000 -410.44093 -410.44093 0.38660121 -1.7157051 0.11223549 2.7632732 -410.44093 0 276100 -410.44094 -410.44094 0.35804665 -0.14339318 0.90392839 0.31360474 -410.44094 0 276200 -410.44094 -410.44094 0.30116827 0.60762632 0.076964172 0.21891433 -410.44094 0 276300 -410.44094 -410.44094 -0.011445194 -0.0090828832 -0.0062378231 -0.019014876 -410.44094 0 276400 -410.44094 -410.44094 -0.0042885843 -0.0012497849 -0.015797809 0.0041818412 -410.44094 0 276500 -410.44094 -410.44094 0.00010561375 0.00011948183 0.00010753884 8.9820583e-05 -410.44094 0 276591 -410.44094 -410.44094 4.1680681e-06 8.5466352e-06 -1.3498687e-08 3.9710679e-06 -410.44094 0 Loop time of 0.551292 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440395329 -410.440935263 -410.440935263 Force two-norm initial, final = 0.442165 8.77906e-09 Force max component initial, final = 0.268153 7.31271e-09 Final line search alpha, max atom move = 1 7.31271e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4507 | 0.4507 | 0.4507 | 0.0 | 81.75 Neigh | 0.0162 | 0.0162 | 0.0162 | 0.0 | 2.94 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 3.55 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.16 Other | | 0.06381 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276591 -410.39918 -410.39918 83.414108 8.9961184 -100.66098 341.90719 -410.39918 0 276600 -410.3998 -410.3998 145.75419 263.58345 87.529536 86.149571 -410.3998 0 276700 -410.39992 -410.39992 -0.47443909 -0.6456013 -1.3682405 0.59052453 -410.39992 0 276800 -410.39992 -410.39992 0.036754836 0.13161916 0.47547458 -0.49682924 -410.39992 0 276900 -410.39992 -410.39992 -0.1119767 -0.18842355 0.68300977 -0.83051632 -410.39992 0 277000 -410.39992 -410.39992 0.00756219 0.015910839 -0.052248006 0.059023737 -410.39992 0 277100 -410.39992 -410.39992 0.016210387 0.011871325 0.019729188 0.01703065 -410.39992 0 277200 -410.39992 -410.39992 0.00037508444 0.0023917667 -0.0028527912 0.0015862778 -410.39992 0 277300 -410.39992 -410.39992 1.3927495e-06 0.00014020268 -1.3306399e-05 -0.00012271803 -410.39992 0 277400 -410.39992 -410.39992 7.1088829e-08 -3.7259831e-07 1.4533795e-07 4.4052685e-07 -410.39992 0 277500 -410.39992 -410.39992 -2.8103926e-09 -2.8323048e-09 -1.8236429e-09 -3.7752302e-09 -410.39992 0 277556 -410.39992 -410.39992 2.7746515e-09 1.0467369e-08 -2.8764968e-09 7.3308225e-10 -410.39992 0 Loop time of 0.724633 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399177404 -410.399924045 -410.399924045 Force two-norm initial, final = 0.325709 9.3731e-12 Force max component initial, final = 0.292459 8.95416e-12 Final line search alpha, max atom move = 1 8.95416e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60446 | 0.60446 | 0.60446 | 0.0 | 83.42 Neigh | 0.0083225 | 0.0083225 | 0.0083225 | 0.0 | 1.15 Comm | 0.025251 | 0.025251 | 0.025251 | 0.0 | 3.48 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.15 Other | | 0.08531 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277556 -410.35081 -410.35081 100.5667 -331.93211 204.48651 429.1457 -410.35081 0 277600 -410.35203 -410.35203 -5.7091576 2.9659732 -0.91535881 -19.178087 -410.35203 0 277700 -410.3521 -410.3521 -3.0558462 -2.13088 -6.1699058 -0.86675296 -410.3521 0 277800 -410.3521 -410.3521 1.1869702 1.0980906 1.5256026 0.93721729 -410.3521 0 277900 -410.3521 -410.3521 -0.2807988 -0.39765852 -0.26926651 -0.17547138 -410.3521 0 278000 -410.3521 -410.3521 -0.0008822461 -0.053033236 0.041265484 0.0091210142 -410.3521 0 278100 -410.3521 -410.3521 1.0960794e-05 -4.9020074e-05 -5.4615405e-05 0.00013651786 -410.3521 0 278115 -410.3521 -410.3521 -9.4915228e-07 1.5007004e-05 2.3084405e-05 -4.0938866e-05 -410.3521 0 Loop time of 0.458747 on 1 procs for 559 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350811429 -410.352103858 -410.352103858 Force two-norm initial, final = 0.515853 1.03854e-07 Force max component initial, final = 0.367103 3.50154e-08 Final line search alpha, max atom move = 1 3.50154e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36498 | 0.36498 | 0.36498 | 0.0 | 79.56 Neigh | 0.023142 | 0.023142 | 0.023142 | 0.0 | 5.04 Comm | 0.017115 | 0.017115 | 0.017115 | 0.0 | 3.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.15 Other | | 0.05269 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278115 -410.29724 -410.29724 121.11448 -325.31603 193.44365 495.21583 -410.29724 0 278200 -410.29872 -410.29872 -2.525599 -6.5406135 -6.0252925 4.989109 -410.29872 0 278300 -410.29873 -410.29873 0.16618951 0.26377714 0.091795323 0.14299608 -410.29873 0 278385 -410.29873 -410.29873 0.011704943 0.014132667 0.013755436 0.0072267262 -410.29873 0 Loop time of 0.214464 on 1 procs for 270 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297242031 -410.29873026 -410.29873026 Force two-norm initial, final = 0.556174 2.73464e-05 Force max component initial, final = 0.423673 1.20955e-05 Final line search alpha, max atom move = 1 1.20955e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16258 | 0.16258 | 0.16258 | 0.0 | 75.81 Neigh | 0.020487 | 0.020487 | 0.020487 | 0.0 | 9.55 Comm | 0.0083411 | 0.0083411 | 0.0083411 | 0.0 | 3.89 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.14 Other | | 0.02271 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278385 -410.24348 -410.24348 168.76762 -290.34063 197.60377 599.03973 -410.24348 0 278400 -410.24497 -410.24497 27.875178 111.19526 -134.79874 107.22901 -410.24497 0 278500 -410.2452 -410.2452 10.373266 16.095496 3.5654233 11.458878 -410.2452 0 278600 -410.2452 -410.2452 -0.039661582 -0.16995281 0.011339505 0.039628555 -410.2452 0 278700 -410.2452 -410.2452 -0.02690756 -0.035739079 -0.015992047 -0.028991554 -410.2452 0 278800 -410.2452 -410.2452 9.1123345e-05 -0.001390481 -0.0022928797 0.0039567308 -410.2452 0 278900 -410.2452 -410.2452 -2.6414383e-07 -2.7224516e-07 -3.3717895e-07 -1.8300737e-07 -410.2452 0 278941 -410.2452 -410.2452 1.9936709e-08 5.4850482e-08 -2.2597613e-08 2.7557258e-08 -410.2452 0 Loop time of 0.434545 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.243481433 -410.245198472 -410.245198472 Force two-norm initial, final = 0.616589 5.6202e-11 Force max component initial, final = 0.51255 4.69493e-11 Final line search alpha, max atom move = 1 4.69493e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3468 | 0.3468 | 0.3468 | 0.0 | 79.81 Neigh | 0.022087 | 0.022087 | 0.022087 | 0.0 | 5.08 Comm | 0.015965 | 0.015965 | 0.015965 | 0.0 | 3.67 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.15 Other | | 0.04894 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278941 -410.19454 -410.19454 156.59967 -249.2427 168.06602 550.9757 -410.19454 0 279000 -410.19594 -410.19594 4.7425654 5.5815135 0.40115906 8.2450236 -410.19594 0 279100 -410.19596 -410.19596 0.063466261 0.65674697 -0.21143196 -0.25491623 -410.19596 0 279200 -410.19596 -410.19596 0.35717932 0.50329412 0.73142432 -0.16318049 -410.19596 0 279300 -410.19596 -410.19596 0.011591537 0.0075235323 -0.037957369 0.065208446 -410.19596 0 279400 -410.19596 -410.19596 0.020864092 0.02476817 0.019163811 0.018660296 -410.19596 0 279467 -410.19596 -410.19596 -0.00049010025 -0.0023818105 -0.0049390516 0.0058505613 -410.19596 0 Loop time of 0.392554 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.194536479 -410.195960564 -410.195960564 Force two-norm initial, final = 0.557753 7.01063e-06 Force max component initial, final = 0.471493 5.00597e-06 Final line search alpha, max atom move = 1 5.00597e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31621 | 0.31621 | 0.31621 | 0.0 | 80.55 Neigh | 0.017674 | 0.017674 | 0.017674 | 0.0 | 4.50 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 3.58 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.14 Other | | 0.044 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279467 -410.15423 -410.15423 178.66894 -104.43153 149.75253 490.68581 -410.15423 0 279500 -410.15529 -410.15529 6.632768 10.053214 2.5992562 7.2458339 -410.15529 0 279600 -410.15534 -410.15534 4.9967599 6.072396 7.2701639 1.6477199 -410.15534 0 279700 -410.15534 -410.15534 0.87285243 2.0217833 0.61218587 -0.015411869 -410.15534 0 279800 -410.15534 -410.15534 -0.46295613 0.52680372 -1.0978902 -0.81778192 -410.15534 0 279900 -410.15534 -410.15534 -0.0048347755 0.002467316 0.00093762586 -0.017909268 -410.15534 0 279971 -410.15534 -410.15534 -0.00012005618 0.00054796215 -0.00053202016 -0.00037611054 -410.15534 0 Loop time of 0.389404 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.154230651 -410.155339866 -410.155339866 Force two-norm initial, final = 0.467341 1.17703e-06 Force max component initial, final = 0.419955 4.69092e-07 Final line search alpha, max atom move = 1 4.69092e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31226 | 0.31226 | 0.31226 | 0.0 | 80.19 Neigh | 0.01937 | 0.01937 | 0.01937 | 0.0 | 4.97 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 3.59 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.13 Other | | 0.04317 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279971 -410.12432 -410.12432 98.445457 -146.60369 95.04798 346.89208 -410.12432 0 280000 -410.12484 -410.12484 6.2417087 -2.1319917 12.179401 8.6777168 -410.12484 0 280100 -410.12488 -410.12488 0.52293549 0.11909576 1.3915741 0.058136589 -410.12488 0 280200 -410.12488 -410.12488 -0.06822411 -0.23530688 0.080733525 -0.050098974 -410.12488 0 280300 -410.12488 -410.12488 -0.0088208703 -0.074093517 0.052544964 -0.004914058 -410.12488 0 280350 -410.12488 -410.12488 0.055875425 0.0749762 0.093780342 -0.001130265 -410.12488 0 Loop time of 0.307074 on 1 procs for 379 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124324919 -410.124882014 -410.124882014 Force two-norm initial, final = 0.345224 0.000103011 Force max component initial, final = 0.296934 8.02782e-05 Final line search alpha, max atom move = 1 8.02782e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24245 | 0.24245 | 0.24245 | 0.0 | 78.95 Neigh | 0.018739 | 0.018739 | 0.018739 | 0.0 | 6.10 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 3.67 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.15 Other | | 0.03407 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280350 -410.10523 -410.10523 85.720125 -32.101366 59.1417 230.12004 -410.10523 0 280400 -410.10546 -410.10546 3.9848801 6.4800048 3.6634721 1.8111635 -410.10546 0 280500 -410.10547 -410.10547 -0.53508548 -0.96663309 -0.18742907 -0.45119427 -410.10547 0 280600 -410.10547 -410.10547 -0.082123456 -0.18677916 0.016279837 -0.075871048 -410.10547 0 280700 -410.10547 -410.10547 -0.01467052 -0.034141564 -0.0062505477 -0.0036194468 -410.10547 0 280800 -410.10547 -410.10547 -1.6948862e-05 -0.00025347817 -0.00027900372 0.00048163531 -410.10547 0 280900 -410.10547 -410.10547 -2.7885954e-08 -1.7315891e-07 1.7706319e-07 -8.7562148e-08 -410.10547 0 281000 -410.10547 -410.10547 -1.7471091e-09 1.3710963e-09 -8.0283612e-10 -5.8095876e-09 -410.10547 0 281083 -410.10547 -410.10547 -4.2930343e-10 -2.2776769e-10 -2.1851174e-11 -1.0382914e-09 -410.10547 0 Loop time of 0.535711 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105225529 -410.105465561 -410.105465561 Force two-norm initial, final = 0.214081 2.19255e-12 Force max component initial, final = 0.196996 8.88819e-13 Final line search alpha, max atom move = 1 8.88819e-13 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44557 | 0.44557 | 0.44557 | 0.0 | 83.17 Neigh | 0.0091479 | 0.0091479 | 0.0091479 | 0.0 | 1.71 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.47 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.16 Other | | 0.06143 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281083 -410.09874 -410.09874 44.695754 23.834244 20.843013 89.410004 -410.09874 0 281100 -410.09878 -410.09878 3.7645729 2.9958378 4.4025024 3.8953784 -410.09878 0 281200 -410.09879 -410.09879 0.4898549 -0.10271403 -0.30972603 1.8820048 -410.09879 0 281300 -410.09879 -410.09879 -0.92983901 -0.67342302 -1.073532 -1.042562 -410.09879 0 281400 -410.09879 -410.09879 -0.20503295 -0.32384809 0.085752387 -0.37700315 -410.09879 0 281500 -410.09879 -410.09879 -0.0025631489 0.053470367 -0.026688406 -0.034471408 -410.09879 0 281600 -410.09879 -410.09879 -0.01024839 -0.0077566696 -0.01132841 -0.011660089 -410.09879 0 281635 -410.09879 -410.09879 -0.00054863945 0.00075638897 -0.003500639 0.0010983317 -410.09879 0 Loop time of 0.416179 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.098742372 -410.098788997 -410.098788997 Force two-norm initial, final = 0.0854007 3.24207e-06 Force max component initial, final = 0.0765458 2.9971e-06 Final line search alpha, max atom move = 1 2.9971e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34529 | 0.34529 | 0.34529 | 0.0 | 82.97 Neigh | 0.0077171 | 0.0077171 | 0.0077171 | 0.0 | 1.85 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 3.50 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.16 Other | | 0.04784 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281635 -410.10421 -410.10421 -38.159405 -16.339033 -21.141255 -76.997927 -410.10421 0 281700 -410.10425 -410.10425 0.59923608 0.79245324 1.5528664 -0.54761139 -410.10425 0 281800 -410.10425 -410.10425 -0.060288379 0.091530767 -0.21531594 -0.057079965 -410.10425 0 281900 -410.10425 -410.10425 -0.25301086 -0.14211845 -0.11201614 -0.504898 -410.10425 0 282000 -410.10425 -410.10425 -0.0092058475 0.015310571 -0.017268995 -0.025659119 -410.10425 0 282100 -410.10425 -410.10425 -0.00014203493 0.00017793555 -0.00018896292 -0.00041507743 -410.10425 0 282200 -410.10425 -410.10425 1.4151369e-05 -7.1471924e-05 9.6514334e-05 1.7411696e-05 -410.10425 0 282300 -410.10425 -410.10425 1.4935336e-08 5.8001804e-08 6.6554951e-08 -7.9750747e-08 -410.10425 0 282365 -410.10425 -410.10425 -6.9642248e-09 -2.4776573e-09 -6.6457254e-09 -1.1769292e-08 -410.10425 0 Loop time of 0.541802 on 1 procs for 730 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104207594 -410.10425276 -410.10425276 Force two-norm initial, final = 0.0748264 3.67072e-11 Force max component initial, final = 0.065922 1.00763e-11 Final line search alpha, max atom move = 1 1.00763e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45593 | 0.45593 | 0.45593 | 0.0 | 84.15 Neigh | 0.0032971 | 0.0032971 | 0.0032971 | 0.0 | 0.61 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 3.42 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.15 Other | | 0.06313 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282365 -410.12215 -410.12215 -77.498373 37.516873 -57.911948 -212.10004 -410.12215 0 282400 -410.12237 -410.12237 10.883413 6.257728 5.0054624 21.387047 -410.12237 0 282500 -410.12238 -410.12238 -0.69865891 0.55633115 -2.2798035 -0.37250437 -410.12238 0 282600 -410.12238 -410.12238 -0.56307037 -1.3925796 -0.35147827 0.054846797 -410.12238 0 282700 -410.12238 -410.12238 0.68229292 0.75193401 0.91847402 0.37647074 -410.12238 0 282800 -410.12238 -410.12238 0.0008010589 0.00093004718 0.00051216819 0.00096096132 -410.12238 0 282900 -410.12238 -410.12238 1.0105708e-05 8.4988018e-06 1.0992148e-05 1.0826174e-05 -410.12238 0 283000 -410.12238 -410.12238 4.7559829e-08 3.5593462e-08 1.9379816e-08 8.7706211e-08 -410.12238 0 283097 -410.12238 -410.12238 5.7600357e-09 -4.1532883e-09 8.9946899e-09 1.2438705e-08 -410.12238 0 Loop time of 0.551771 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.122151252 -410.122383196 -410.122383196 Force two-norm initial, final = 0.20023 1.40213e-11 Force max component initial, final = 0.181584 1.06493e-11 Final line search alpha, max atom move = 1 1.06493e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45797 | 0.45797 | 0.45797 | 0.0 | 83.00 Neigh | 0.010196 | 0.010196 | 0.010196 | 0.0 | 1.85 Comm | 0.019084 | 0.019084 | 0.019084 | 0.0 | 3.46 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.15 Other | | 0.06356 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283097 -410.15095 -410.15095 -45.140839 165.13612 -76.526694 -224.03194 -410.15095 0 283100 -410.15103 -410.15103 -12.4624 -179.09989 211.08298 -69.370294 -410.15103 0 283200 -410.15135 -410.15135 1.9038367 1.4963982 1.0773904 3.1377213 -410.15135 0 283300 -410.15135 -410.15135 -0.96393486 -2.1108229 -0.83737962 0.056397962 -410.15135 0 283400 -410.15135 -410.15135 -0.36399765 -0.28821604 -0.27511592 -0.528661 -410.15135 0 283500 -410.15135 -410.15135 -0.54489945 -0.59943002 -0.59416677 -0.44110158 -410.15135 0 283520 -410.15135 -410.15135 0.040457662 -0.029568522 0.036346389 0.11459512 -410.15135 0 Loop time of 0.331583 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150954405 -410.151352078 -410.151352078 Force two-norm initial, final = 0.260803 0.000136352 Force max component initial, final = 0.191786 9.81067e-05 Final line search alpha, max atom move = 1 9.81067e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26489 | 0.26489 | 0.26489 | 0.0 | 79.89 Neigh | 0.017599 | 0.017599 | 0.017599 | 0.0 | 5.31 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 3.59 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.13 Other | | 0.03667 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283520 -410.18975 -410.18975 -123.63176 116.65744 -127.51112 -360.0416 -410.18975 0 283600 -410.19079 -410.19079 7.6378442 21.492525 -3.4017762 4.8227839 -410.19079 0 283700 -410.1908 -410.1908 -0.27982469 -1.6801796 0.16683488 0.67387069 -410.1908 0 283800 -410.1908 -410.1908 0.19423982 0.061785139 0.12192802 0.39900629 -410.1908 0 283900 -410.1908 -410.1908 -0.072811971 -0.070544585 -0.081303002 -0.066588325 -410.1908 0 284000 -410.1908 -410.1908 0.0015420486 0.0010362803 0.0018148095 0.0017750561 -410.1908 0 284081 -410.1908 -410.1908 3.2906337e-05 3.9031875e-05 3.6322471e-05 2.3364664e-05 -410.1908 0 Loop time of 0.44325 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189754281 -410.190796332 -410.190796332 Force two-norm initial, final = 0.36248 4.9867e-08 Force max component initial, final = 0.308204 3.34038e-08 Final line search alpha, max atom move = 1 3.34038e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35985 | 0.35985 | 0.35985 | 0.0 | 81.18 Neigh | 0.016772 | 0.016772 | 0.016772 | 0.0 | 3.78 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 3.57 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.15 Other | | 0.05003 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284081 -410.23758 -410.23758 -95.183842 258.119 -141.22166 -402.44887 -410.23758 0 284100 -410.2386 -410.2386 25.062031 -1.3871357 69.108302 7.4649273 -410.2386 0 284200 -410.2387 -410.2387 0.75532345 1.329432 -0.63577554 1.5723139 -410.2387 0 284300 -410.2387 -410.2387 0.11046066 -0.026605189 0.17990413 0.17808304 -410.2387 0 284400 -410.2387 -410.2387 0.079841057 0.12060728 0.024326711 0.094589178 -410.2387 0 284500 -410.2387 -410.2387 5.0199224e-06 0.00018597862 -0.00029929693 0.00012837807 -410.2387 0 284600 -410.2387 -410.2387 2.7048671e-08 -5.0346038e-07 7.8262413e-07 -1.9801774e-07 -410.2387 0 284605 -410.2387 -410.2387 -7.5188082e-07 -3.8797226e-07 -7.5258587e-07 -1.1150843e-06 -410.2387 0 Loop time of 0.425332 on 1 procs for 524 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237578234 -410.238700536 -410.238700536 Force two-norm initial, final = 0.447385 1.33835e-09 Force max component initial, final = 0.344455 9.54497e-10 Final line search alpha, max atom move = 1 9.54497e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3413 | 0.3413 | 0.3413 | 0.0 | 80.24 Neigh | 0.019845 | 0.019845 | 0.019845 | 0.0 | 4.67 Comm | 0.015477 | 0.015477 | 0.015477 | 0.0 | 3.64 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.14 Other | | 0.04801 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284605 -410.28899 -410.28899 -193.4327 245.39346 -187.46741 -638.22416 -410.28899 0 284700 -410.2909 -410.2909 -6.6096162 -25.130662 -9.0581073 14.359921 -410.2909 0 284800 -410.29091 -410.29091 0.84390922 0.60582066 0.91588829 1.0100187 -410.29091 0 284900 -410.29091 -410.29091 0.11429226 0.2483668 0.12472343 -0.030213444 -410.29091 0 285000 -410.29091 -410.29091 0.073168404 0.060900926 0.10020855 0.058395734 -410.29091 0 285045 -410.29091 -410.29091 -0.0013030064 0.011547102 -0.013649319 -0.0018068021 -410.29091 0 Loop time of 0.367975 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288989623 -410.290912231 -410.290912231 Force two-norm initial, final = 0.627295 1.73706e-05 Force max component initial, final = 0.546204 1.16805e-05 Final line search alpha, max atom move = 1 1.16805e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28397 | 0.28397 | 0.28397 | 0.0 | 77.17 Neigh | 0.030359 | 0.030359 | 0.030359 | 0.0 | 8.25 Comm | 0.013423 | 0.013423 | 0.013423 | 0.0 | 3.65 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.14 Other | | 0.03964 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285045 -410.34178 -410.34178 -192.99409 268.13133 -207.56245 -639.55114 -410.34178 0 285100 -410.34368 -410.34368 18.706986 -13.718959 39.671259 30.168659 -410.34368 0 285200 -410.34373 -410.34373 -3.1029092 0.56942489 -6.8734157 -3.0047369 -410.34373 0 285300 -410.34373 -410.34373 -0.30840428 -0.41125623 -0.57726004 0.063303447 -410.34373 0 285400 -410.34373 -410.34373 -0.0015402825 -0.027710269 -0.01688873 0.039978152 -410.34373 0 285463 -410.34373 -410.34373 0.0047905745 0.071114024 -0.1773127 0.1205704 -410.34373 0 Loop time of 0.3162 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341775204 -410.34373254 -410.34373254 Force two-norm initial, final = 0.639603 0.000195318 Force max component initial, final = 0.547247 0.000151715 Final line search alpha, max atom move = 1 0.000151715 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25521 | 0.25521 | 0.25521 | 0.0 | 80.71 Neigh | 0.014081 | 0.014081 | 0.014081 | 0.0 | 4.45 Comm | 0.011264 | 0.011264 | 0.011264 | 0.0 | 3.56 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.14 Other | | 0.03512 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285463 -410.38987 -410.38987 -139.67523 298.87067 -215.80583 -502.09052 -410.38987 0 285500 -410.39116 -410.39116 -16.992754 -12.182521 -16.188256 -22.607485 -410.39116 0 285600 -410.39121 -410.39121 10.862286 4.283597 10.172911 18.130349 -410.39121 0 285700 -410.39122 -410.39122 0.35468354 -0.45785559 0.063829995 1.4580762 -410.39122 0 285800 -410.39122 -410.39122 0.12169153 0.040684347 0.15996235 0.16442788 -410.39122 0 285900 -410.39122 -410.39122 -0.0099865041 -0.0060744418 -0.039339069 0.015453999 -410.39122 0 286000 -410.39122 -410.39122 -0.00030475718 0.0069822299 -0.0069857152 -0.00091078624 -410.39122 0 286075 -410.39122 -410.39122 0.00021204856 0.00019872991 0.00045779537 -2.0379616e-05 -410.39122 0 Loop time of 0.498982 on 1 procs for 612 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389873426 -410.391215502 -410.391215502 Force two-norm initial, final = 0.550499 7.51178e-07 Force max component initial, final = 0.429554 3.91674e-07 Final line search alpha, max atom move = 1 3.91674e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39902 | 0.39902 | 0.39902 | 0.0 | 79.97 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 5.09 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 3.62 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.14 Other | | 0.05569 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286075 -410.42523 -410.42523 -100.42732 282.02003 -214.93889 -368.36309 -410.42523 0 286100 -410.42592 -410.42592 39.682458 28.734321 -33.215857 123.52891 -410.42592 0 286200 -410.42599 -410.42599 0.47765769 0.12529593 0.69154872 0.61612844 -410.42599 0 286300 -410.42599 -410.42599 0.41319196 -0.21594777 0.19446851 1.2610551 -410.42599 0 286400 -410.42599 -410.42599 -0.012217875 0.027710936 -0.081715595 0.017351035 -410.42599 0 286500 -410.42599 -410.42599 -1.7875908e-05 -1.9428659e-05 -1.7506422e-05 -1.6692643e-05 -410.42599 0 286518 -410.42599 -410.42599 -6.0012703e-06 2.1645534e-06 -8.8183668e-06 -1.1349998e-05 -410.42599 0 Loop time of 0.36976 on 1 procs for 443 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425227546 -410.425994007 -410.425994007 Force two-norm initial, final = 0.449429 1.24704e-08 Force max component initial, final = 0.315109 9.71018e-09 Final line search alpha, max atom move = 1 9.71018e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28894 | 0.28894 | 0.28894 | 0.0 | 78.14 Neigh | 0.026317 | 0.026317 | 0.026317 | 0.0 | 7.12 Comm | 0.013625 | 0.013625 | 0.013625 | 0.0 | 3.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.13 Other | | 0.04029 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286518 -410.44155 -410.44155 -51.959862 235.11066 -202.05246 -188.93779 -410.44155 0 286600 -410.44177 -410.44177 -0.85513207 7.2713057 0.75428082 -10.590983 -410.44177 0 286700 -410.44177 -410.44177 0.24757936 0.22166785 0.3379303 0.18313992 -410.44177 0 286800 -410.44177 -410.44177 0.16091916 0.20682643 0.15139059 0.12454046 -410.44177 0 286900 -410.44177 -410.44177 0.16781838 0.56642735 0.059518318 -0.12249052 -410.44177 0 287000 -410.44177 -410.44177 0.00059803976 0.0002355509 0.0017301251 -0.00017155668 -410.44177 0 287036 -410.44177 -410.44177 1.0479766e-05 6.0946434e-05 -0.00026515486 0.00023564773 -410.44177 0 Loop time of 0.384772 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441546562 -410.441772609 -410.441772609 Force two-norm initial, final = 0.314986 3.48784e-07 Force max component initial, final = 0.201104 2.26833e-07 Final line search alpha, max atom move = 1 2.26833e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31984 | 0.31984 | 0.31984 | 0.0 | 83.13 Neigh | 0.0073972 | 0.0073972 | 0.0073972 | 0.0 | 1.92 Comm | 0.013135 | 0.013135 | 0.013135 | 0.0 | 3.41 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.15 Other | | 0.04372 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 17 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287036 -410.43524 -410.43524 25.362704 191.61001 -186.61083 71.088937 -410.43524 0 287100 -410.43531 -410.43531 -0.32155882 -0.48459628 -0.18328099 -0.29679918 -410.43531 0 287200 -410.43531 -410.43531 -0.55989208 -1.7207371 -1.260767 1.3018279 -410.43531 0 287300 -410.43531 -410.43531 0.50483134 0.72439293 0.1805217 0.60957941 -410.43531 0 287400 -410.43531 -410.43531 0.44319514 0.25571537 0.033194711 1.0406753 -410.43531 0 287500 -410.43531 -410.43531 -0.019151603 0.060356435 -0.062298384 -0.055512861 -410.43531 0 287600 -410.43531 -410.43531 -0.082472987 -0.090692086 -0.20461344 0.047886568 -410.43531 0 287700 -410.43531 -410.43531 -0.037200957 -0.067637261 -0.025962684 -0.018002926 -410.43531 0 287800 -410.43531 -410.43531 -0.00020606595 -0.00063016972 -0.00073728744 0.00074925929 -410.43531 0 287900 -410.43531 -410.43531 -8.0443826e-09 -1.543657e-08 2.6904661e-09 -1.1387044e-08 -410.43531 0 287953 -410.43531 -410.43531 -1.2646466e-08 2.2794831e-09 -1.1164865e-08 -2.9054017e-08 -410.43531 0 Loop time of 0.698188 on 1 procs for 917 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435236533 -410.435311489 -410.435311489 Force two-norm initial, final = 0.238385 2.72618e-11 Force max component initial, final = 0.163889 2.48503e-11 Final line search alpha, max atom move = 1 2.48503e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5881 | 0.5881 | 0.5881 | 0.0 | 84.23 Neigh | 0.0040228 | 0.0040228 | 0.0040228 | 0.0 | 0.58 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 3.39 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.15 Other | | 0.08113 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287953 -410.40439 -410.40439 87.213171 102.06558 -155.12078 314.69471 -410.40439 0 288000 -410.40494 -410.40494 3.1258668 8.1780896 -0.66658886 1.8660997 -410.40494 0 288100 -410.40496 -410.40496 1.3155771 1.2788669 1.1207561 1.5471083 -410.40496 0 288200 -410.40496 -410.40496 -0.018160983 -0.13441719 -0.036449352 0.1163836 -410.40496 0 288300 -410.40496 -410.40496 0.015905321 0.028540484 0.0075314201 0.01164406 -410.40496 0 288400 -410.40496 -410.40496 -8.6982485e-07 -5.8621658e-07 -1.2180563e-06 -8.0520171e-07 -410.40496 0 288500 -410.40496 -410.40496 -6.3623131e-09 -6.479898e-09 -3.1078805e-09 -9.4991609e-09 -410.40496 0 288580 -410.40496 -410.40496 -6.0119921e-10 -5.5565947e-10 1.1057948e-09 -2.353733e-09 -410.40496 0 Loop time of 0.469061 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404389752 -410.404959227 -410.404959227 Force two-norm initial, final = 0.326672 2.92746e-12 Force max component initial, final = 0.269172 2.01308e-12 Final line search alpha, max atom move = 1 2.01308e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38251 | 0.38251 | 0.38251 | 0.0 | 81.55 Neigh | 0.017369 | 0.017369 | 0.017369 | 0.0 | 3.70 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 3.53 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.14 Other | | 0.05189 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288580 -410.35067 -410.35067 200.92033 62.520892 -57.638947 597.87906 -410.35067 0 288600 -410.35229 -410.35229 -51.172286 41.627882 8.2848108 -203.42955 -410.35229 0 288700 -410.35249 -410.35249 3.7396649 2.1293748 2.1441068 6.945513 -410.35249 0 288800 -410.3525 -410.3525 4.2110872 4.9462119 3.1018907 4.585159 -410.3525 0 288900 -410.3525 -410.3525 0.0033629915 0.0092117352 0.017545 -0.01666776 -410.3525 0 289000 -410.3525 -410.3525 -0.00059098032 -0.0012786153 -0.0011960029 0.00070167724 -410.3525 0 289100 -410.3525 -410.3525 -5.4260078e-09 4.9424646e-07 8.214229e-08 -5.9266678e-07 -410.3525 0 289200 -410.3525 -410.3525 -3.3910917e-08 -3.5160424e-08 -3.6107922e-08 -3.0464407e-08 -410.3525 0 289210 -410.3525 -410.3525 -2.4155943e-08 -4.5666498e-08 -1.0384002e-08 -1.641733e-08 -410.3525 0 Loop time of 0.505465 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350668609 -410.352500448 -410.352500448 Force two-norm initial, final = 0.544793 4.30666e-11 Force max component initial, final = 0.511429 3.90718e-11 Final line search alpha, max atom move = 1 3.90718e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40221 | 0.40221 | 0.40221 | 0.0 | 79.57 Neigh | 0.027731 | 0.027731 | 0.027731 | 0.0 | 5.49 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 3.61 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.15 Other | | 0.05639 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289210 -410.27835 -410.27835 221.60319 -75.800096 -60.724766 801.33443 -410.27835 0 289300 -410.28144 -410.28144 -0.39820959 14.440808 -4.6719574 -10.96348 -410.28144 0 289400 -410.28146 -410.28146 -8.5900918 -9.3787997 -10.954586 -5.4368892 -410.28146 0 289500 -410.28146 -410.28146 0.061838946 -1.9396901 0.85883086 1.266376 -410.28146 0 289600 -410.28146 -410.28146 -0.33847467 -0.57233464 -0.42192982 -0.021159541 -410.28146 0 289700 -410.28146 -410.28146 -0.023215439 -0.075929803 0.15363404 -0.14735056 -410.28146 0 289800 -410.28146 -410.28146 -0.049603335 -0.098520977 -0.0055415413 -0.044747487 -410.28146 0 289866 -410.28146 -410.28146 -0.015917262 -0.051274025 0.032761172 -0.029238933 -410.28146 0 Loop time of 0.5415 on 1 procs for 656 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27834921 -410.281462475 -410.281462475 Force two-norm initial, final = 0.726672 5.9669e-05 Force max component initial, final = 0.685574 4.38821e-05 Final line search alpha, max atom move = 1 4.38821e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42191 | 0.42191 | 0.42191 | 0.0 | 77.92 Neigh | 0.039897 | 0.039897 | 0.039897 | 0.0 | 7.37 Comm | 0.020027 | 0.020027 | 0.020027 | 0.0 | 3.70 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.14 Other | | 0.05878 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289866 -410.19374 -410.19374 297.30431 -134.09421 45.147468 980.85968 -410.19374 0 289900 -410.19801 -410.19801 25.873519 6.6159229 6.3632157 64.64142 -410.19801 0 290000 -410.19831 -410.19831 -0.11504003 -3.0833477 -2.9360383 5.6742659 -410.19831 0 290100 -410.19832 -410.19832 0.62051281 -0.39891603 0.62563534 1.6348191 -410.19832 0 290200 -410.19832 -410.19832 0.76697641 0.84447431 1.6882339 -0.23177894 -410.19832 0 290300 -410.19832 -410.19832 0.023232405 -0.033903951 -0.078738121 0.18233929 -410.19832 0 290400 -410.19832 -410.19832 0.0038650597 0.0088961804 -0.0069871114 0.0096861102 -410.19832 0 290500 -410.19832 -410.19832 0.00018561808 -0.0010172147 0.00029826649 0.0012758025 -410.19832 0 290600 -410.19832 -410.19832 3.7974571e-05 -0.00034421102 -6.8022652e-05 0.00052615739 -410.19832 0 290700 -410.19832 -410.19832 3.7120512e-08 1.643968e-08 2.9657439e-08 6.5264418e-08 -410.19832 0 290800 -410.19832 -410.19832 -3.391961e-09 -2.6928112e-09 -2.0304013e-10 -7.2800316e-09 -410.19832 0 290900 -410.19832 -410.19832 5.9465953e-09 5.9613145e-09 5.9573167e-09 5.9211546e-09 -410.19832 0 290960 -410.19832 -410.19832 -2.5142898e-09 -1.9755979e-09 -3.3398785e-09 -2.2273929e-09 -410.19832 0 Loop time of 0.835897 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19374372 -410.198316274 -410.198316274 Force two-norm initial, final = 0.890677 4.08895e-12 Force max component initial, final = 0.839314 2.85846e-12 Final line search alpha, max atom move = 1 2.85846e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68656 | 0.68656 | 0.68656 | 0.0 | 82.13 Neigh | 0.024886 | 0.024886 | 0.024886 | 0.0 | 2.98 Comm | 0.028984 | 0.028984 | 0.028984 | 0.0 | 3.47 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.15 Other | | 0.09399 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290960 -410.10473 -410.10473 286.95433 -184.66585 -0.59625893 1046.1251 -410.10473 0 291000 -410.10948 -410.10948 -54.506624 -88.030797 39.785273 -115.27435 -410.10948 0 291100 -410.10968 -410.10968 0.92216289 5.8227917 -3.2908349 0.23453184 -410.10968 0 291200 -410.10969 -410.10969 0.32597891 0.14194363 0.46643745 0.36955566 -410.10969 0 291300 -410.10969 -410.10969 0.13558237 0.16003167 0.20964551 0.037069916 -410.10969 0 291328 -410.10969 -410.10969 0.011836802 -0.059100245 -0.015756996 0.11036765 -410.10969 0 Loop time of 0.315553 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104728201 -410.109688917 -410.109688917 Force two-norm initial, final = 0.953178 0.000122393 Force max component initial, final = 0.895392 9.44448e-05 Final line search alpha, max atom move = 1 9.44448e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23717 | 0.23717 | 0.23717 | 0.0 | 75.16 Neigh | 0.032503 | 0.032503 | 0.032503 | 0.0 | 10.30 Comm | 0.012181 | 0.012181 | 0.012181 | 0.0 | 3.86 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.13 Other | | 0.03319 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291328 -410.01611 -410.01611 291.89432 -207.93089 20.329794 1063.2841 -410.01611 0 291400 -410.02104 -410.02104 -2.9354913 1.3702765 0.023832476 -10.200583 -410.02104 0 291500 -410.0211 -410.0211 0.24942458 -0.946109 -2.2074026 3.9017853 -410.0211 0 291600 -410.02111 -410.02111 0.12130046 0.11850615 0.093642175 0.15175306 -410.02111 0 291700 -410.02111 -410.02111 2.6814667e-05 0.0024683389 0.0054546924 -0.0078425873 -410.02111 0 291734 -410.02111 -410.02111 -0.0012597203 -0.001752515 -0.00093396767 -0.0010926782 -410.02111 0 Loop time of 0.338204 on 1 procs for 406 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016109131 -410.021105221 -410.021105221 Force two-norm initial, final = 0.971044 1.94413e-06 Force max component initial, final = 0.910306 1.50112e-06 Final line search alpha, max atom move = 1 1.50112e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2562 | 0.2562 | 0.2562 | 0.0 | 75.75 Neigh | 0.033459 | 0.033459 | 0.033459 | 0.0 | 9.89 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 3.75 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.13 Other | | 0.03535 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291734 -409.93287 -409.93287 279.21741 -193.88335 11.795617 1019.74 -409.93287 0 291800 -409.93725 -409.93725 8.7721143 3.0793813 8.376832 14.86013 -409.93725 0 291900 -409.93737 -409.93737 0.17851463 -1.716764 2.7984725 -0.54616466 -409.93737 0 292000 -409.93737 -409.93737 -1.2016598 -2.3965776 0.60882798 -1.8172299 -409.93737 0 292100 -409.93737 -409.93737 -0.31184563 -0.72473502 -1.1818699 0.97106803 -409.93737 0 292200 -409.93737 -409.93737 0.0090958723 0.065644801 0.11309414 -0.15145132 -409.93737 0 292300 -409.93737 -409.93737 0.0016616816 0.0016675294 0.0020484603 0.0012690549 -409.93737 0 292400 -409.93737 -409.93737 8.8997636e-06 1.4893206e-05 5.6940967e-06 6.1119883e-06 -409.93737 0 292454 -409.93737 -409.93737 -3.9314013e-08 1.8808239e-06 2.6957441e-06 -4.69451e-06 -409.93737 0 Loop time of 0.578807 on 1 procs for 720 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.932872209 -409.937366273 -409.937366273 Force two-norm initial, final = 0.929529 6.69204e-09 Force max component initial, final = 0.873258 4.01951e-09 Final line search alpha, max atom move = 1 4.01951e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46035 | 0.46035 | 0.46035 | 0.0 | 79.53 Neigh | 0.03226 | 0.03226 | 0.03226 | 0.0 | 5.57 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 3.63 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.14 Other | | 0.06424 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292454 -409.86001 -409.86001 294.40156 -188.56621 30.841373 1040.9295 -409.86001 0 292500 -409.86391 -409.86391 -10.73559 4.8740384 -8.4975439 -28.583265 -409.86391 0 292600 -409.86418 -409.86418 3.716322 2.6493726 2.3555046 6.1440887 -409.86418 0 292700 -409.86419 -409.86419 1.5521538 -0.24904145 2.9290031 1.9764997 -409.86419 0 292800 -409.86419 -409.86419 0.91495718 -0.16265747 2.5105676 0.39696145 -409.86419 0 292900 -409.86419 -409.86419 0.40425436 0.3166104 0.51432252 0.38183015 -409.86419 0 293000 -409.86419 -409.86419 0.025063282 -0.0085989292 0.036108811 0.047679963 -409.86419 0 293100 -409.86419 -409.86419 0.0024885614 0.027184751 -0.0060683191 -0.013650747 -409.86419 0 293200 -409.86419 -409.86419 0.00033042894 -0.0017618087 0.0022545002 0.00049859533 -409.86419 0 293300 -409.86419 -409.86419 -1.0423087e-07 -3.2656292e-07 1.6647202e-07 -1.526017e-07 -409.86419 0 293369 -409.86419 -409.86419 4.2928206e-08 5.0616285e-08 -7.842602e-09 8.6010935e-08 -409.86419 0 Loop time of 0.722626 on 1 procs for 915 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.860009538 -409.864188562 -409.864188562 Force two-norm initial, final = 0.940688 8.73893e-11 Force max component initial, final = 0.891638 7.3663e-11 Final line search alpha, max atom move = 1 7.3663e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58141 | 0.58141 | 0.58141 | 0.0 | 80.46 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 4.56 Comm | 0.025847 | 0.025847 | 0.025847 | 0.0 | 3.58 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.15 Other | | 0.0811 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293369 -409.79955 -409.79955 211.28135 -181.6123 27.150586 788.30576 -409.79955 0 293400 -409.80202 -409.80202 -16.020067 14.091521 -113.29565 51.14393 -409.80202 0 293500 -409.80222 -409.80222 -0.95194547 0.61709329 -5.1883394 1.7154097 -409.80222 0 293600 -409.80222 -409.80222 0.34420446 1.5907508 0.56405338 -1.1221908 -409.80222 0 293700 -409.80222 -409.80222 1.546012 1.8470384 0.76860309 2.0223945 -409.80222 0 293800 -409.80222 -409.80222 0.043854667 0.080581619 0.095565058 -0.044582676 -409.80222 0 293900 -409.80222 -409.80222 0.0022999918 0.0030594069 0.0015002992 0.0023402692 -409.80222 0 294000 -409.80222 -409.80222 0.00020002816 9.240739e-05 0.00098616439 -0.0004784873 -409.80222 0 294100 -409.80222 -409.80222 -4.2381343e-08 -4.5025667e-07 -4.2930286e-07 7.524155e-07 -409.80222 0 294200 -409.80222 -409.80222 -5.3519712e-10 3.6844354e-09 -9.2640998e-10 -4.3636167e-09 -409.80222 0 294300 -409.80222 -409.80222 2.6840159e-09 5.7370996e-09 3.9343722e-09 -1.6194241e-09 -409.80222 0 294340 -409.80222 -409.80222 4.2042601e-09 4.9299419e-09 2.4285411e-09 5.2542972e-09 -409.80222 0 Loop time of 0.764445 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.799547645 -409.802224939 -409.802224939 Force two-norm initial, final = 0.723634 6.77508e-12 Force max component initial, final = 0.675458 4.50162e-12 Final line search alpha, max atom move = 1 4.50162e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61892 | 0.61892 | 0.61892 | 0.0 | 80.96 Neigh | 0.030285 | 0.030285 | 0.030285 | 0.0 | 3.96 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 3.58 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.14 Other | | 0.0866 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294340 -409.74964 -409.74964 174.91223 -148.00736 25.368758 647.37529 -409.74964 0 294400 -409.7514 -409.7514 8.4737253 6.2577253 9.1323498 10.031101 -409.7514 0 294500 -409.75144 -409.75144 0.41592811 0.34067126 -0.34344436 1.2505574 -409.75144 0 294600 -409.75144 -409.75144 0.044322207 0.21772428 0.064131115 -0.14888878 -409.75144 0 294700 -409.75144 -409.75144 0.0073295211 0.0074303355 0.0078870243 0.0066712035 -409.75144 0 294800 -409.75144 -409.75144 0.00014031173 0.00013297114 0.0001407462 0.00014721787 -409.75144 0 294900 -409.75144 -409.75144 8.229961e-09 4.1116346e-08 2.1974095e-08 -3.8400558e-08 -409.75144 0 295000 -409.75144 -409.75144 -2.1353382e-09 3.8141851e-09 -1.3277279e-09 -8.8924717e-09 -409.75144 0 295033 -409.75144 -409.75144 1.4678517e-08 2.0487277e-08 1.0964224e-08 1.258405e-08 -409.75144 0 Loop time of 0.532027 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749639789 -409.75144413 -409.75144413 Force two-norm initial, final = 0.593927 2.29269e-11 Force max component initial, final = 0.554821 1.75634e-11 Final line search alpha, max atom move = 1 1.75634e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42805 | 0.42805 | 0.42805 | 0.0 | 80.46 Neigh | 0.023765 | 0.023765 | 0.023765 | 0.0 | 4.47 Comm | 0.019214 | 0.019214 | 0.019214 | 0.0 | 3.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.14 Other | | 0.0601 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295033 -409.71164 -409.71164 134.15026 -109.566 20.131701 491.88507 -409.71164 0 295100 -409.71268 -409.71268 30.278105 34.483262 37.741494 18.609561 -409.71268 0 295200 -409.71269 -409.71269 -0.028583603 -0.05440521 0.32485684 -0.35620244 -409.71269 0 295300 -409.71269 -409.71269 -0.22942997 -0.015210509 -0.85694294 0.18386353 -409.71269 0 295400 -409.71269 -409.71269 -0.39124464 0.027732382 -0.40568029 -0.79578602 -409.71269 0 295500 -409.71269 -409.71269 0.027999368 0.031172463 0.021895294 0.030930349 -409.71269 0 295600 -409.71269 -409.71269 0.00025403152 5.0182344e-05 0.00014670359 0.00056520864 -409.71269 0 295700 -409.71269 -409.71269 9.200013e-07 -6.547229e-08 9.2309006e-07 1.9023861e-06 -409.71269 0 295788 -409.71269 -409.71269 -7.5321513e-08 -1.5859034e-07 -7.1019104e-09 -6.0272293e-08 -409.71269 0 Loop time of 0.591047 on 1 procs for 755 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.711642938 -409.712690596 -409.712690596 Force two-norm initial, final = 0.45071 2.08301e-10 Force max component initial, final = 0.421637 1.35971e-10 Final line search alpha, max atom move = 1 1.35971e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48153 | 0.48153 | 0.48153 | 0.0 | 81.47 Neigh | 0.019684 | 0.019684 | 0.019684 | 0.0 | 3.33 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 3.58 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.14 Other | | 0.06771 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295788 -409.68594 -409.68594 91.205056 -67.991937 13.14177 328.46534 -409.68594 0 295800 -409.68634 -409.68634 -1.5957527 -8.7406582 -3.6012839 7.5546839 -409.68634 0 295900 -409.68642 -409.68642 -0.70191513 -0.475691 -0.73652313 -0.89353126 -409.68642 0 296000 -409.68642 -409.68642 0.044348139 -0.30551227 -0.078627733 0.51718442 -409.68642 0 296100 -409.68642 -409.68642 0.024500626 0.049944128 0.010485791 0.013071959 -409.68642 0 296200 -409.68642 -409.68642 6.0644748e-05 -0.0031300555 0.0032831878 2.8801898e-05 -409.68642 0 296300 -409.68642 -409.68642 5.0178534e-08 7.097858e-08 3.0900954e-08 4.8656066e-08 -409.68642 0 296400 -409.68642 -409.68642 -3.9283727e-09 -8.7789078e-10 -9.5534102e-09 -1.3538172e-09 -409.68642 0 296450 -409.68642 -409.68642 5.1854972e-10 5.0912405e-10 2.2445597e-09 -1.1980346e-09 -409.68642 0 Loop time of 0.490564 on 1 procs for 662 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.685943823 -409.686419136 -409.686419136 Force two-norm initial, final = 0.300164 3.13104e-12 Force max component initial, final = 0.281596 1.92445e-12 Final line search alpha, max atom move = 1 1.92445e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40166 | 0.40166 | 0.40166 | 0.0 | 81.88 Neigh | 0.01618 | 0.01618 | 0.01618 | 0.0 | 3.30 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.52 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.14 Other | | 0.05466 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296450 -409.67351 -409.67351 89.078064 71.076344 6.5362183 189.62163 -409.67351 0 296500 -409.67367 -409.67367 -0.50159598 2.2938127 -1.8599122 -1.9386884 -409.67367 0 296600 -409.67368 -409.67368 0.92089021 1.0768756 0.63975932 1.0460357 -409.67368 0 296700 -409.67368 -409.67368 -0.17217418 -0.075458517 -0.24620024 -0.19486379 -409.67368 0 296800 -409.67368 -409.67368 -0.0024602216 -0.015272212 0.011180209 -0.0032886615 -409.67368 0 296900 -409.67368 -409.67368 -2.1110712e-06 -1.8988648e-06 -1.7171173e-06 -2.7172314e-06 -409.67368 0 297000 -409.67368 -409.67368 -2.6840115e-09 -3.2737021e-09 1.0272425e-10 -4.8810566e-09 -409.67368 0 297100 -409.67368 -409.67368 6.5022395e-09 8.5837219e-09 3.0583162e-09 7.8646805e-09 -409.67368 0 297106 -409.67368 -409.67368 5.40036e-10 -5.7153006e-10 1.5077903e-09 6.8384779e-10 -409.67368 0 Loop time of 0.510043 on 1 procs for 656 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673509736 -409.673677763 -409.673677763 Force two-norm initial, final = 0.180864 2.51395e-12 Force max component initial, final = 0.16258 1.2929e-12 Final line search alpha, max atom move = 1 1.2929e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42158 | 0.42158 | 0.42158 | 0.0 | 82.66 Neigh | 0.0096388 | 0.0096388 | 0.0096388 | 0.0 | 1.89 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 3.51 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.15 Other | | 0.06007 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297106 -409.67435 -409.67435 -2.1390247 4.8330627 -2.4298265 -8.8203102 -409.67435 0 297200 -409.67436 -409.67436 0.0087617296 0.49981 -1.1379952 0.66447042 -409.67436 0 297300 -409.67436 -409.67436 -1.4146658 -2.1944608 -0.25445351 -1.7950831 -409.67436 0 297400 -409.67436 -409.67436 0.15322216 0.61572411 -0.20619638 0.050138742 -409.67436 0 297500 -409.67436 -409.67436 0.04750741 0.0468519 0.040597235 0.055073096 -409.67436 0 297600 -409.67436 -409.67436 -0.00018577854 -0.00018988348 -0.0001951574 -0.00017229475 -409.67436 0 297700 -409.67436 -409.67436 -3.7037273e-07 1.1325982e-05 2.0512298e-05 -3.2949398e-05 -409.67436 0 297800 -409.67436 -409.67436 5.3998356e-08 4.8675153e-08 5.0175534e-08 6.314438e-08 -409.67436 0 297900 -409.67436 -409.67436 -3.0922954e-10 -1.1039606e-09 -1.4485416e-09 1.6248136e-09 -409.67436 0 Loop time of 0.590323 on 1 procs for 794 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674346158 -409.674355663 -409.674355663 Force two-norm initial, final = 0.0148283 3.47214e-12 Force max component initial, final = 0.0075631 1.39322e-12 Final line search alpha, max atom move = 1 1.39322e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49872 | 0.49872 | 0.49872 | 0.0 | 84.48 Neigh | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.25 Comm | 0.020148 | 0.020148 | 0.020148 | 0.0 | 3.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.14 Other | | 0.06899 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297900 -409.68844 -409.68844 -93.165673 -63.789793 -11.162812 -204.54441 -409.68844 0 298000 -409.68863 -409.68863 -1.7304516 7.1655584 -6.9200944 -5.4368189 -409.68863 0 298100 -409.68863 -409.68863 -0.23798198 0.92459691 0.77217711 -2.4107199 -409.68863 0 298200 -409.68864 -409.68864 -0.021169525 -0.0257864 -0.018619994 -0.01910218 -409.68864 0 298300 -409.68864 -409.68864 0.00062488802 0.00022050825 0.0010526759 0.00060147993 -409.68864 0 298400 -409.68864 -409.68864 -1.0807239e-09 -3.674909e-09 1.3311963e-08 -1.2879226e-08 -409.68864 0 298500 -409.68864 -409.68864 -2.4905923e-09 -3.107009e-09 -3.8332341e-09 -5.3153373e-10 -409.68864 0 298509 -409.68864 -409.68864 -1.4057827e-09 -1.1882837e-09 -2.5015247e-09 -5.275398e-10 -409.68864 0 Loop time of 0.459498 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688439921 -409.688635027 -409.688635027 Force two-norm initial, final = 0.191564 3.11536e-12 Force max component initial, final = 0.175389 2.14473e-12 Final line search alpha, max atom move = 1 2.14473e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37944 | 0.37944 | 0.37944 | 0.0 | 82.58 Neigh | 0.010298 | 0.010298 | 0.010298 | 0.0 | 2.24 Comm | 0.016153 | 0.016153 | 0.016153 | 0.0 | 3.52 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.15 Other | | 0.05279 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298509 -409.71574 -409.71574 -92.809265 73.979045 -17.436106 -334.97073 -409.71574 0 298600 -409.71625 -409.71625 0.50164943 -2.7509561 1.8428257 2.4130787 -409.71625 0 298700 -409.71625 -409.71625 0.13048819 -1.1773198 1.9077773 -0.33899295 -409.71625 0 298800 -409.71625 -409.71625 -0.092293206 -0.79900083 -0.109849 0.63197022 -409.71625 0 298900 -409.71625 -409.71625 -0.16617288 0.95174699 -0.58864786 -0.86161777 -409.71625 0 299000 -409.71625 -409.71625 0.025552157 0.010475033 0.034305419 0.031876018 -409.71625 0 299100 -409.71625 -409.71625 -0.010464217 -0.0096112697 -0.009263585 -0.012517795 -409.71625 0 299200 -409.71625 -409.71625 0.00045334443 0.00052540631 0.00040209635 0.00043253062 -409.71625 0 299300 -409.71625 -409.71625 4.7114923e-08 -2.0531214e-07 2.7007693e-07 7.657998e-08 -409.71625 0 299400 -409.71625 -409.71625 -7.1205406e-10 -1.5470871e-09 3.6804326e-09 -4.2695077e-09 -409.71625 0 299413 -409.71625 -409.71625 3.6381931e-09 2.0158057e-09 1.4352292e-09 7.4635446e-09 -409.71625 0 Loop time of 0.703965 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.715738746 -409.716249994 -409.716249994 Force two-norm initial, final = 0.306855 1.00955e-11 Force max component initial, final = 0.287199 6.39939e-12 Final line search alpha, max atom move = 1 6.39939e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5814 | 0.5814 | 0.5814 | 0.0 | 82.59 Neigh | 0.014426 | 0.014426 | 0.014426 | 0.0 | 2.05 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 3.49 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.15 Other | | 0.08231 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299413 -409.7552 -409.7552 -132.47609 111.39956 -23.796356 -485.03149 -409.7552 0 299500 -409.75627 -409.75627 -1.7729529 8.8645096 -15.567343 1.3839743 -409.75627 0 299600 -409.75628 -409.75628 0.1233314 0.35724715 0.013608314 -0.00086127668 -409.75628 0 299700 -409.75628 -409.75628 0.38548881 0.50599321 0.36340442 0.28706882 -409.75628 0 299800 -409.75628 -409.75628 0.01610964 0.015612206 0.014800265 0.017916449 -409.75628 0 299900 -409.75628 -409.75628 -7.552934e-08 -7.6674634e-07 -3.4839925e-07 8.8855757e-07 -409.75628 0 300000 -409.75628 -409.75628 -5.4531049e-08 -3.9012699e-08 -7.4455129e-08 -5.012532e-08 -409.75628 0 300100 -409.75628 -409.75628 -1.2977751e-08 -1.6434584e-09 2.2406628e-08 -5.9696424e-08 -409.75628 0 300146 -409.75628 -409.75628 8.948765e-10 -5.9935772e-09 1.5652112e-09 7.1129955e-09 -409.75628 0 Loop time of 0.559276 on 1 procs for 733 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755196986 -409.756275366 -409.756275366 Force two-norm initial, final = 0.444973 8.48731e-12 Force max component initial, final = 0.415816 6.09834e-12 Final line search alpha, max atom move = 1 6.09834e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44829 | 0.44829 | 0.44829 | 0.0 | 80.15 Neigh | 0.026275 | 0.026275 | 0.026275 | 0.0 | 4.70 Comm | 0.020704 | 0.020704 | 0.020704 | 0.0 | 3.70 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.14 Other | | 0.06308 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 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 = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300146 -409.8064 -409.8064 -168.94593 144.53789 -28.271191 -623.1045 -409.8064 0 300200 -409.80814 -409.80814 -8.7417938 0.30536788 -14.037438 -12.493311 -409.80814 0 300300 -409.80821 -409.80821 0.24431192 0.60843959 0.33269214 -0.20819595 -409.80821 0 300400 -409.80821 -409.80821 -0.1651983 -0.45674993 -0.34830225 0.30945728 -409.80821 0 300500 -409.80821 -409.80821 -0.007114459 0.012823734 -0.025236003 -0.008931108 -409.80821 0 300553 -409.80821 -409.80821 0.0014300406 0.0027325069 0.00022603809 0.0013315767 -409.80821 0 Loop time of 0.320513 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806401113 -409.808206128 -409.808206128 Force two-norm initial, final = 0.57194 6.57076e-06 Force max component initial, final = 0.534108 2.34152e-06 Final line search alpha, max atom move = 1 2.34152e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.252 | 0.252 | 0.252 | 0.0 | 78.62 Neigh | 0.020617 | 0.020617 | 0.020617 | 0.0 | 6.43 Comm | 0.011778 | 0.011778 | 0.011778 | 0.0 | 3.67 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.14 Other | | 0.0356 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300553 -409.8685 -409.8685 -203.36297 169.49302 -33.593224 -745.98871 -409.8685 0 300600 -409.87104 -409.87104 54.983302 114.01904 0.98109636 49.949769 -409.87104 0 300700 -409.87113 -409.87113 0.43238056 0.51485582 0.12517715 0.6571087 -409.87113 0 300800 -409.87113 -409.87113 -0.05529216 -0.16742939 -0.66053794 0.66209085 -409.87113 0 300900 -409.87113 -409.87113 0.003476304 0.0018429837 0.01931264 -0.010726711 -409.87113 0 301000 -409.87113 -409.87113 -1.4112228e-05 9.6791621e-05 -2.9692299e-05 -0.00010943601 -409.87113 0 301100 -409.87113 -409.87113 -7.6820808e-06 2.3298312e-05 7.4827375e-06 -5.3827292e-05 -409.87113 0 301200 -409.87113 -409.87113 -1.1315092e-09 -4.0069814e-09 -8.1008338e-09 8.7132876e-09 -409.87113 0 301300 -409.87113 -409.87113 -5.3295901e-10 -5.9396521e-10 -2.6851367e-09 1.6802249e-09 -409.87113 0 301343 -409.87113 -409.87113 3.8470107e-09 2.4281843e-09 6.1745528e-09 2.9382951e-09 -409.87113 0 Loop time of 0.632021 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.868496335 -409.871128469 -409.871128469 Force two-norm initial, final = 0.684351 6.40074e-12 Force max component initial, final = 0.639323 5.29073e-12 Final line search alpha, max atom move = 1 5.29073e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50614 | 0.50614 | 0.50614 | 0.0 | 80.08 Neigh | 0.02965 | 0.02965 | 0.02965 | 0.0 | 4.69 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 3.63 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.15 Other | | 0.07222 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301343 -409.94091 -409.94091 -207.53672 189.49157 18.378826 -830.48057 -409.94091 0 301400 -409.94439 -409.94439 -11.891608 -28.848328 -32.893782 26.067287 -409.94439 0 301500 -409.94455 -409.94455 -31.981089 -47.098134 -37.139526 -11.705607 -409.94455 0 301600 -409.94456 -409.94456 0.20382168 -0.2923134 1.3450883 -0.44130989 -409.94456 0 301700 -409.94456 -409.94456 0.010524062 0.017139347 -0.00029500149 0.01472784 -409.94456 0 301800 -409.94456 -409.94456 0.0013597012 0.00097213165 0.0010049735 0.0021019986 -409.94456 0 301875 -409.94456 -409.94456 -0.00011048032 -0.00017809149 -0.00030914525 0.00015579578 -409.94456 0 Loop time of 0.465635 on 1 procs for 532 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.94091358 -409.944561808 -409.944561808 Force two-norm initial, final = 0.761992 3.52974e-07 Force max component initial, final = 0.711579 2.64815e-07 Final line search alpha, max atom move = 1 2.64815e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35014 | 0.35014 | 0.35014 | 0.0 | 75.20 Neigh | 0.046101 | 0.046101 | 0.046101 | 0.0 | 9.90 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 3.89 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.14 Other | | 0.05051 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301875 -410.02406 -410.02406 -281.32471 147.66453 -44.056516 -947.58213 -410.02406 0 301900 -410.02842 -410.02842 35.045766 52.720518 16.292836 36.123945 -410.02842 0 302000 -410.02882 -410.02882 24.371814 4.2252869 36.390871 32.499284 -410.02882 0 302100 -410.02882 -410.02882 1.1297693 0.77568926 4.0003967 -1.3867781 -410.02882 0 302200 -410.02882 -410.02882 -0.4510446 -0.097899717 -0.017582788 -1.2376513 -410.02882 0 302300 -410.02883 -410.02883 -0.0092238198 -0.0091734301 -0.015253141 -0.0032448879 -410.02883 0 302367 -410.02883 -410.02883 0.011907099 0.015214955 0.0071933613 0.013312979 -410.02883 0 Loop time of 0.372278 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.024061076 -410.028825054 -410.028825054 Force two-norm initial, final = 0.859413 1.84103e-05 Force max component initial, final = 0.811704 1.30267e-05 Final line search alpha, max atom move = 1 1.30267e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29381 | 0.29381 | 0.29381 | 0.0 | 78.92 Neigh | 0.023209 | 0.023209 | 0.023209 | 0.0 | 6.23 Comm | 0.013743 | 0.013743 | 0.013743 | 0.0 | 3.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.14 Other | | 0.04091 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302367 -410.11391 -410.11391 -272.73609 182.17749 -18.820867 -981.56489 -410.11391 0 302400 -410.11826 -410.11826 29.635667 67.395425 76.555983 -55.044407 -410.11826 0 302500 -410.11864 -410.11864 -0.35101456 4.891097 -3.3202837 -2.623857 -410.11864 0 302600 -410.11865 -410.11865 0.66659771 0.22410296 -2.1190475 3.8947377 -410.11865 0 302700 -410.11865 -410.11865 -0.052212742 0.054524868 -0.15876962 -0.052393472 -410.11865 0 302800 -410.11865 -410.11865 -0.00012798394 -0.0022986168 0.00062662967 0.0012880353 -410.11865 0 302900 -410.11865 -410.11865 -2.126693e-05 -8.9054174e-05 -5.079485e-05 7.6048235e-05 -410.11865 0 303000 -410.11865 -410.11865 -5.2379253e-06 9.8010004e-06 -1.1530018e-05 -1.3984759e-05 -410.11865 0 303092 -410.11865 -410.11865 -3.5863724e-07 -1.0897332e-06 2.5822086e-07 -2.443994e-07 -410.11865 0 Loop time of 0.563398 on 1 procs for 725 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.113909211 -410.118651873 -410.118651873 Force two-norm initial, final = 0.893643 1.0271e-09 Force max component initial, final = 0.840548 9.32707e-10 Final line search alpha, max atom move = 1 9.32707e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45122 | 0.45122 | 0.45122 | 0.0 | 80.09 Neigh | 0.026592 | 0.026592 | 0.026592 | 0.0 | 4.72 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 3.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.14 Other | | 0.06395 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303092 -410.20354 -410.20354 -265.66422 161.01288 1.2442697 -959.24981 -410.20354 0 303100 -410.20689 -410.20689 2.2429295 123.00206 -64.203982 -52.069287 -410.20689 0 303200 -410.20816 -410.20816 14.073273 15.120144 11.570952 15.528722 -410.20816 0 303300 -410.2082 -410.2082 1.9573477 2.3776443 -2.1461931 5.640592 -410.2082 0 303400 -410.2082 -410.2082 0.28138263 0.46915358 0.095905728 0.27908858 -410.2082 0 303500 -410.2082 -410.2082 0.00013183288 -0.002813079 0.0041142144 -0.00090563682 -410.2082 0 303600 -410.2082 -410.2082 -4.0914543e-07 1.0425902e-06 -8.8568329e-07 -1.3843432e-06 -410.2082 0 303700 -410.2082 -410.2082 -1.7461187e-08 -3.5185792e-08 5.2870951e-07 -5.4590728e-07 -410.2082 0 303800 -410.2082 -410.2082 5.6779854e-08 5.4873043e-08 4.4646131e-08 7.0820388e-08 -410.2082 0 303821 -410.2082 -410.2082 7.9531225e-10 1.8020451e-09 -1.1276362e-09 1.7115278e-09 -410.2082 0 Loop time of 0.582228 on 1 procs for 729 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.203537828 -410.208196297 -410.208196297 Force two-norm initial, final = 0.871754 4.82035e-12 Force max component initial, final = 0.821218 1.54198e-12 Final line search alpha, max atom move = 1 1.54198e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45149 | 0.45149 | 0.45149 | 0.0 | 77.55 Neigh | 0.043525 | 0.043525 | 0.043525 | 0.0 | 7.48 Comm | 0.021946 | 0.021946 | 0.021946 | 0.0 | 3.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.15 Other | | 0.06427 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303821 -410.28781 -410.28781 -223.92362 147.57044 -19.203636 -800.13766 -410.28781 0 303900 -410.29188 -410.29188 -51.145633 -31.033873 -41.800804 -80.602223 -410.29188 0 304000 -410.29192 -410.29192 0.13341448 -1.6126239 2.0386311 -0.025763763 -410.29192 0 304100 -410.29192 -410.29192 0.20533765 0.18502551 0.18799588 0.24299156 -410.29192 0 304200 -410.29192 -410.29192 -0.0093808665 -0.0011003612 0.0082487727 -0.035291011 -410.29192 0 304300 -410.29192 -410.29192 0.0010914082 0.00057564917 0.0013833822 0.0013151932 -410.29192 0 304400 -410.29192 -410.29192 -2.7818926e-05 -2.9861347e-05 -2.3831795e-05 -2.9763635e-05 -410.29192 0 304500 -410.29192 -410.29192 1.1013993e-06 1.0992771e-06 1.1337344e-06 1.0711865e-06 -410.29192 0 304545 -410.29192 -410.29192 -1.8821091e-07 -1.550186e-07 6.7240081e-08 -4.768542e-07 -410.29192 0 Loop time of 0.557716 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.287814251 -410.29192395 -410.29192395 Force two-norm initial, final = 0.735967 4.93737e-10 Force max component initial, final = 0.684829 4.08208e-10 Final line search alpha, max atom move = 1 4.08208e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44449 | 0.44449 | 0.44449 | 0.0 | 79.70 Neigh | 0.029339 | 0.029339 | 0.029339 | 0.0 | 5.26 Comm | 0.020432 | 0.020432 | 0.020432 | 0.0 | 3.66 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.14 Other | | 0.06252 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304545 -410.36082 -410.36082 -169.98887 89.342921 66.864729 -666.17425 -410.36082 0 304600 -410.36336 -410.36336 32.021641 32.301678 35.931342 27.831903 -410.36336 0 304700 -410.36341 -410.36341 5.172745 7.9779645 -0.71275448 8.2530249 -410.36341 0 304800 -410.36341 -410.36341 -0.11425894 1.046533 -1.0776988 -0.31161098 -410.36341 0 304900 -410.36341 -410.36341 -0.35886208 -0.39757883 -0.33941487 -0.33959253 -410.36341 0 305000 -410.36341 -410.36341 0.075187939 0.11485191 -0.048375635 0.15908754 -410.36341 0 305100 -410.36341 -410.36341 0.012531862 0.0069082853 0.019954858 0.010732443 -410.36341 0 305200 -410.36341 -410.36341 -0.00010598119 -0.00025100397 0.00012303702 -0.00018997662 -410.36341 0 305300 -410.36341 -410.36341 -3.5428905e-05 -0.00010382406 3.3199152e-05 -3.5661812e-05 -410.36341 0 305400 -410.36341 -410.36341 -1.106073e-08 -1.1755951e-08 -2.5241277e-08 3.8150383e-09 -410.36341 0 305500 -410.36341 -410.36341 -2.2472083e-09 -1.358846e-09 -5.1147666e-09 -2.680124e-10 -410.36341 0 305573 -410.36341 -410.36341 -3.0211717e-11 -6.818821e-09 6.7396055e-10 6.0542253e-09 -410.36341 0 Loop time of 0.823974 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360817108 -410.363410124 -410.363410124 Force two-norm initial, final = 0.611776 7.87929e-12 Force max component initial, final = 0.570024 5.83282e-12 Final line search alpha, max atom move = 1 5.83282e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65494 | 0.65494 | 0.65494 | 0.0 | 79.49 Neigh | 0.0431 | 0.0431 | 0.0431 | 0.0 | 5.23 Comm | 0.030257 | 0.030257 | 0.030257 | 0.0 | 3.67 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.15 Other | | 0.09424 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 99 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305573 -410.41513 -410.41513 -154.31557 -40.025001 57.330885 -480.25259 -410.41513 0 305600 -410.41648 -410.41648 -139.06051 -80.74892 -185.68768 -150.74493 -410.41648 0 305700 -410.41658 -410.41658 -3.5398127 -3.2503644 -7.93487 0.5657962 -410.41658 0 305800 -410.41659 -410.41659 0.057886128 -0.32495496 1.1765539 -0.6779406 -410.41659 0 305900 -410.41659 -410.41659 0.070262116 0.18878923 0.0059002648 0.016096853 -410.41659 0 306000 -410.41659 -410.41659 0.00013171489 0.0002807745 4.441509e-05 6.9955089e-05 -410.41659 0 306010 -410.41659 -410.41659 -7.4198713e-06 -1.8030362e-05 -9.6618229e-06 5.4325709e-06 -410.41659 0 Loop time of 0.351536 on 1 procs for 437 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415128746 -410.416585081 -410.416585081 Force two-norm initial, final = 0.442174 1.37474e-07 Force max component initial, final = 0.410876 2.83904e-08 Final line search alpha, max atom move = 1 2.83904e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27991 | 0.27991 | 0.27991 | 0.0 | 79.63 Neigh | 0.018062 | 0.018062 | 0.018062 | 0.0 | 5.14 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 3.71 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.15 Other | | 0.0399 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306010 -410.44689 -410.44689 -89.756992 -102.20602 143.65924 -310.7242 -410.44689 0 306100 -410.44741 -410.44741 22.639122 19.444389 10.70055 37.772426 -410.44741 0 306200 -410.44742 -410.44742 0.54037726 0.95868862 0.36385393 0.29858923 -410.44742 0 306300 -410.44742 -410.44742 -0.12595245 -0.35950332 0.12598458 -0.14433862 -410.44742 0 306400 -410.44742 -410.44742 0.0018022518 -0.0022380188 -0.0074987513 0.015143525 -410.44742 0 306500 -410.44742 -410.44742 -0.0086730017 -0.0097045482 -0.016298048 -1.6408649e-05 -410.44742 0 306600 -410.44742 -410.44742 -1.1494995e-05 -1.8613693e-05 1.6583096e-05 -3.2454388e-05 -410.44742 0 306700 -410.44742 -410.44742 -3.2548745e-07 -6.4893961e-07 -4.8999714e-09 -3.2262277e-07 -410.44742 0 306800 -410.44742 -410.44742 -2.2643844e-08 -2.8504706e-08 -1.5653258e-08 -2.3773569e-08 -410.44742 0 306889 -410.44742 -410.44742 7.4695524e-10 -3.2804059e-10 -3.7451206e-09 6.3140269e-09 -410.44742 0 Loop time of 0.670897 on 1 procs for 879 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446894729 -410.447415972 -410.447415972 Force two-norm initial, final = 0.317746 6.40207e-12 Force max component initial, final = 0.265802 5.40166e-12 Final line search alpha, max atom move = 1 5.40166e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55586 | 0.55586 | 0.55586 | 0.0 | 82.85 Neigh | 0.01089 | 0.01089 | 0.01089 | 0.0 | 1.62 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 3.58 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.15 Other | | 0.07894 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306889 -410.45283 -410.45283 -18.880847 -188.24246 179.75426 -48.154341 -410.45283 0 306900 -410.45289 -410.45289 1.9496379 -30.341219 3.5838736 32.60626 -410.45289 0 307000 -410.45289 -410.45289 -0.22705611 -0.77963675 0.28340167 -0.18493326 -410.45289 0 307100 -410.4529 -410.4529 0.41058132 -0.020322977 1.180296 0.07177095 -410.4529 0 307200 -410.4529 -410.4529 9.3675156e-05 4.8960162e-05 -8.5055892e-05 0.0003171212 -410.4529 0 307300 -410.4529 -410.4529 8.9470753e-07 8.33524e-07 7.8645451e-07 1.0641441e-06 -410.4529 0 307371 -410.4529 -410.4529 -1.3397861e-08 1.4353959e-07 -3.0526893e-07 1.2153575e-07 -410.4529 0 Loop time of 0.359296 on 1 procs for 482 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452832811 -410.452895462 -410.452895462 Force two-norm initial, final = 0.227686 3.07876e-10 Force max component initial, final = 0.161016 2.61072e-10 Final line search alpha, max atom move = 1 2.61072e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29769 | 0.29769 | 0.29769 | 0.0 | 82.85 Neigh | 0.0060167 | 0.0060167 | 0.0060167 | 0.0 | 1.67 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 3.54 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.15 Other | | 0.04221 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 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 = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307371 -410.43478 -410.43478 51.3121 -255.59307 210.34339 199.18598 -410.43478 0 307400 -410.43504 -410.43504 -29.171904 -62.503142 4.3024983 -29.315067 -410.43504 0 307500 -410.43505 -410.43505 -1.119524 -1.234324 -0.79113006 -1.3331179 -410.43505 0 307600 -410.43505 -410.43505 -1.5988349 -1.7338169 -0.77154211 -2.2911456 -410.43505 0 307700 -410.43505 -410.43505 -1.0216634 -0.68527651 -0.87748051 -1.5022333 -410.43505 0 307800 -410.43505 -410.43505 0.17813152 0.33427524 -0.11431566 0.314435 -410.43505 0 307900 -410.43505 -410.43505 0.042465008 -0.0039244446 0.099906793 0.031412675 -410.43505 0 308000 -410.43505 -410.43505 0.036520985 -0.019427042 0.032090098 0.096899898 -410.43505 0 308100 -410.43505 -410.43505 -0.0040186316 0.23748501 -0.16890126 -0.080639652 -410.43505 0 308134 -410.43505 -410.43505 0.023297182 0.019718795 0.02380331 0.02636944 -410.43505 0 Loop time of 0.564976 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434783923 -410.435049814 -410.435049814 Force two-norm initial, final = 0.335664 4.04559e-05 Force max component initial, final = 0.218623 2.25538e-05 Final line search alpha, max atom move = 1 2.25538e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46818 | 0.46818 | 0.46818 | 0.0 | 82.87 Neigh | 0.0093522 | 0.0093522 | 0.0093522 | 0.0 | 1.66 Comm | 0.019885 | 0.019885 | 0.019885 | 0.0 | 3.52 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.15 Other | | 0.06656 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308134 -410.39827 -410.39827 64.603297 -311.24002 202.72497 302.32494 -410.39827 0 308200 -410.39893 -410.39893 -6.8775948 -10.174048 -1.217004 -9.2417321 -410.39893 0 308300 -410.39894 -410.39894 1.112643 1.0412345 2.8960499 -0.59935529 -410.39894 0 308400 -410.39894 -410.39894 1.3901476 1.7198279 0.75773492 1.6928799 -410.39894 0 308500 -410.39894 -410.39894 0.076035802 0.1099331 0.070816245 0.047358067 -410.39894 0 308600 -410.39894 -410.39894 0.0021603854 0.015603628 -0.0075973519 -0.00152512 -410.39894 0 308700 -410.39894 -410.39894 0.002215925 0.0023408023 0.0032160199 0.0010909527 -410.39894 0 308800 -410.39894 -410.39894 0.00013516564 0.00012382001 6.457149e-05 0.00021710542 -410.39894 0 308900 -410.39894 -410.39894 1.0202771e-08 2.8739441e-07 9.1931741e-07 -1.1761035e-06 -410.39894 0 308935 -410.39894 -410.39894 1.4932307e-08 1.3884612e-08 1.180812e-08 1.9104188e-08 -410.39894 0 Loop time of 0.625165 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398273318 -410.398935672 -410.398935672 Force two-norm initial, final = 0.422871 2.87655e-11 Force max component initial, final = 0.266231 1.63399e-11 Final line search alpha, max atom move = 1 1.63399e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51378 | 0.51378 | 0.51378 | 0.0 | 82.18 Neigh | 0.014817 | 0.014817 | 0.014817 | 0.0 | 2.37 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 3.56 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.15 Other | | 0.0732 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308935 -410.35516 -410.35516 95.438774 10.302033 -102.43127 378.44555 -410.35516 0 309000 -410.35614 -410.35614 9.947817 -7.5230967 8.0477088 29.318839 -410.35614 0 309100 -410.35616 -410.35616 -0.51771601 0.065196049 -0.41580517 -1.2025389 -410.35616 0 309200 -410.35616 -410.35616 -0.4691579 -0.79072155 -0.49795018 -0.11880198 -410.35616 0 309300 -410.35616 -410.35616 0.01088255 0.022684867 0.0083340288 0.0016287527 -410.35616 0 309400 -410.35616 -410.35616 -0.00021975644 -0.0037535545 0.00030520538 0.0027890798 -410.35616 0 309444 -410.35616 -410.35616 -0.00149758 -0.0029825605 0.0019784426 -0.0034886222 -410.35616 0 Loop time of 0.404234 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355156071 -410.356157042 -410.356157042 Force two-norm initial, final = 0.357243 4.56921e-06 Force max component initial, final = 0.323734 2.98393e-06 Final line search alpha, max atom move = 1 2.98393e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32232 | 0.32232 | 0.32232 | 0.0 | 79.74 Neigh | 0.02089 | 0.02089 | 0.02089 | 0.0 | 5.17 Comm | 0.014664 | 0.014664 | 0.014664 | 0.0 | 3.63 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.14 Other | | 0.04571 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309444 -410.30072 -410.30072 121.37595 -316.38317 175.30854 505.2025 -410.30072 0 309500 -410.30225 -410.30225 2.8480465 -21.25517 40.438465 -10.639155 -410.30225 0 309600 -410.30227 -410.30227 3.8370553 1.4590733 2.5321052 7.5199874 -410.30227 0 309700 -410.30227 -410.30227 2.6068761 2.0883984 3.9601694 1.7720605 -410.30227 0 309800 -410.30228 -410.30228 0.73061902 0.81719278 0.51084124 0.86382305 -410.30228 0 309900 -410.30228 -410.30228 0.015781452 0.027739069 0.032281139 -0.012675851 -410.30228 0 310000 -410.30228 -410.30228 0.00024503857 -0.00016813651 -0.00076886215 0.0016721144 -410.30228 0 310100 -410.30228 -410.30228 1.9803004e-05 0.00039865079 -0.00025189147 -8.7350313e-05 -410.30228 0 310119 -410.30228 -410.30228 -1.8185474e-05 -2.6856687e-05 4.2947763e-05 -7.0647498e-05 -410.30228 0 Loop time of 0.515342 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.300718378 -410.302276038 -410.302276038 Force two-norm initial, final = 0.555604 8.45625e-08 Force max component initial, final = 0.432213 6.04322e-08 Final line search alpha, max atom move = 1 6.04322e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41852 | 0.41852 | 0.41852 | 0.0 | 81.21 Neigh | 0.017874 | 0.017874 | 0.017874 | 0.0 | 3.47 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 3.58 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.15 Other | | 0.05959 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310119 -410.24242 -410.24242 182.02642 -299.91609 190.8084 655.18694 -410.24242 0 310200 -410.24445 -410.24445 -4.317919 -41.095455 35.781972 -7.6402743 -410.24445 0 310300 -410.24447 -410.24447 -0.75848498 -3.1621628 -0.68097492 1.5676828 -410.24447 0 310400 -410.24447 -410.24447 0.13459527 0.45391422 0.1486379 -0.19876629 -410.24447 0 310500 -410.24447 -410.24447 0.30124923 0.30278718 0.277432 0.3235285 -410.24447 0 310600 -410.24447 -410.24447 0.00065705418 -0.0012203755 0.0018132345 0.0013783035 -410.24447 0 310601 -410.24447 -410.24447 -0.0010066717 -0.0015085903 -0.00055671122 -0.00095471353 -410.24447 0 Loop time of 0.389151 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.242417722 -410.244468529 -410.244468529 Force two-norm initial, final = 0.662836 1.70808e-06 Force max component initial, final = 0.560586 1.29131e-06 Final line search alpha, max atom move = 1 1.29131e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30954 | 0.30954 | 0.30954 | 0.0 | 79.54 Neigh | 0.020695 | 0.020695 | 0.020695 | 0.0 | 5.32 Comm | 0.014251 | 0.014251 | 0.014251 | 0.0 | 3.66 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.14 Other | | 0.04402 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310601 -410.18608 -410.18608 179.30238 -274.68854 171.45403 641.14164 -410.18608 0 310700 -410.18799 -410.18799 -0.071092266 -2.5643037 1.3682019 0.98282503 -410.18799 0 310800 -410.188 -410.188 0.46006223 0.77959761 0.34901203 0.25157707 -410.188 0 310900 -410.188 -410.188 0.40783654 -0.034703547 0.83057175 0.42764142 -410.188 0 311000 -410.188 -410.188 -0.34527336 -0.9175537 -0.61445235 0.49618596 -410.188 0 311100 -410.188 -410.188 0.0003208453 0.0010821051 -0.0042671745 0.0041476053 -410.188 0 311200 -410.188 -410.188 0.0020789433 0.0014493246 0.0014074032 0.0033801022 -410.188 0 311289 -410.188 -410.188 -1.0674643e-06 -1.3028114e-05 5.6405494e-05 -4.6579773e-05 -410.188 0 Loop time of 0.509149 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.186077013 -410.188004217 -410.188004217 Force two-norm initial, final = 0.63918 7.21636e-08 Force max component initial, final = 0.548653 4.82715e-08 Final line search alpha, max atom move = 1 4.82715e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41401 | 0.41401 | 0.41401 | 0.0 | 81.31 Neigh | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.71 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.55 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.16 Other | | 0.05724 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311289 -410.1356 -410.1356 185.43179 -190.63032 153.98735 592.93835 -410.1356 0 311300 -410.13694 -410.13694 -87.157975 -115.4753 -62.868387 -83.130241 -410.13694 0 311400 -410.13721 -410.13721 -1.5260984 -3.9782003 -1.2288706 0.62877568 -410.13721 0 311500 -410.13721 -410.13721 -0.20993329 -1.1270602 0.38563342 0.1116269 -410.13721 0 311600 -410.13721 -410.13721 -0.040480698 0.29336136 -0.1674028 -0.24740066 -410.13721 0 311700 -410.13721 -410.13721 0.013584786 -0.1583431 0.10432442 0.094773043 -410.13721 0 311707 -410.13721 -410.13721 0.014891344 0.015835249 0.040625662 -0.011786879 -410.13721 0 Loop time of 0.333887 on 1 procs for 418 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.135596993 -410.137212197 -410.137212197 Force two-norm initial, final = 0.572125 4.64058e-05 Force max component initial, final = 0.507481 3.47738e-05 Final line search alpha, max atom move = 1 3.47738e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25828 | 0.25828 | 0.25828 | 0.0 | 77.36 Neigh | 0.026283 | 0.026283 | 0.026283 | 0.0 | 7.87 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 3.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.14 Other | | 0.03616 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311707 -410.09484 -410.09484 155.6943 -148.22893 122.66873 492.6431 -410.09484 0 311800 -410.09595 -410.09595 12.115748 10.13884 13.170435 13.037969 -410.09595 0 311900 -410.09595 -410.09595 0.26883598 0.49300529 -0.34791869 0.66142136 -410.09595 0 312000 -410.09595 -410.09595 -0.23977094 0.043095966 -0.52869938 -0.2337094 -410.09595 0 312100 -410.09595 -410.09595 0.54968281 0.50311874 0.50171065 0.64421904 -410.09595 0 312200 -410.09595 -410.09595 0.00034946054 0.0011675405 -0.0031853524 0.0030661935 -410.09595 0 312256 -410.09595 -410.09595 0.001504152 0.0010633524 0.001074514 0.0023745895 -410.09595 0 Loop time of 0.431523 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094838899 -410.095949939 -410.095949939 Force two-norm initial, final = 0.471751 2.41411e-06 Force max component initial, final = 0.421709 2.03253e-06 Final line search alpha, max atom move = 1 2.03253e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34371 | 0.34371 | 0.34371 | 0.0 | 79.65 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 5.38 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 3.64 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.14 Other | | 0.04815 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312256 -410.06443 -410.06443 100.76123 -136.81954 81.912631 357.19061 -410.06443 0 312300 -410.06498 -410.06498 -7.1987277 2.6847615 -8.7464733 -15.534471 -410.06498 0 312400 -410.06501 -410.06501 -3.7173647 -5.2777916 -2.6786353 -3.1956671 -410.06501 0 312500 -410.06501 -410.06501 -0.14689443 -0.001664072 -0.2212823 -0.21773691 -410.06501 0 312600 -410.06501 -410.06501 -0.099693869 -0.075317589 -0.20282271 -0.020941308 -410.06501 0 312700 -410.06501 -410.06501 0.0009613763 0.00046105083 0.0041600675 -0.0017369894 -410.06501 0 312800 -410.06501 -410.06501 1.2345873e-06 -3.9693024e-06 -1.1090808e-05 1.8763872e-05 -410.06501 0 312900 -410.06501 -410.06501 6.6046267e-08 7.7044359e-08 -4.9137431e-10 1.2158582e-07 -410.06501 0 313000 -410.06501 -410.06501 2.6597658e-08 3.0374594e-08 1.7459753e-08 3.1958626e-08 -410.06501 0 313012 -410.06501 -410.06501 -9.6482076e-09 -6.7030954e-09 -9.911932e-09 -1.2329595e-08 -410.06501 0 Loop time of 0.574361 on 1 procs for 756 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064427177 -410.065009167 -410.065009167 Force two-norm initial, final = 0.348143 1.57806e-11 Force max component initial, final = 0.305801 1.0555e-11 Final line search alpha, max atom move = 1 1.0555e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46926 | 0.46926 | 0.46926 | 0.0 | 81.70 Neigh | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.09 Comm | 0.020431 | 0.020431 | 0.020431 | 0.0 | 3.56 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.14 Other | | 0.06592 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313012 -410.04527 -410.04527 86.363084 -25.621404 50.560719 234.14994 -410.04527 0 313100 -410.04552 -410.04552 -0.39595154 -1.3421904 1.0387142 -0.88437851 -410.04552 0 313200 -410.04552 -410.04552 -0.99544341 -1.3401033 -0.82313116 -0.82309581 -410.04552 0 313300 -410.04552 -410.04552 -0.219057 -0.52772968 0.36336808 -0.49280939 -410.04552 0 313400 -410.04552 -410.04552 -0.16593397 -0.26553451 0.069935195 -0.3022026 -410.04552 0 313500 -410.04552 -410.04552 -0.13214592 -0.15640189 -0.096518744 -0.14351711 -410.04552 0 313600 -410.04552 -410.04552 -0.0058740119 -0.030387589 -0.0089548446 0.021720397 -410.04552 0 313700 -410.04552 -410.04552 -0.0022420449 -0.0026880784 -0.0016288038 -0.0024092523 -410.04552 0 313800 -410.04552 -410.04552 3.1510326e-07 1.718848e-07 4.483487e-07 3.2507628e-07 -410.04552 0 313900 -410.04552 -410.04552 -2.074149e-09 -1.0036864e-09 -1.4464414e-08 9.2456534e-09 -410.04552 0 314000 -410.04552 -410.04552 -7.0695207e-09 -1.199833e-08 -5.6491666e-09 -3.561066e-09 -410.04552 0 314049 -410.04552 -410.04552 7.3022801e-10 9.0744813e-10 8.5590929e-10 4.2732662e-10 -410.04552 0 Loop time of 0.774901 on 1 procs for 1037 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.045271447 -410.045517158 -410.045517158 Force two-norm initial, final = 0.215272 1.46406e-12 Force max component initial, final = 0.200481 7.77043e-13 Final line search alpha, max atom move = 1 7.77043e-13 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64641 | 0.64641 | 0.64641 | 0.0 | 83.42 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 1.34 Comm | 0.027104 | 0.027104 | 0.027104 | 0.0 | 3.50 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.15 Other | | 0.08969 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314049 -410.03901 -410.03901 44.119511 26.936162 17.336699 88.085671 -410.03901 0 314100 -410.03905 -410.03905 -5.8237203 -8.1188127 -4.951169 -4.401179 -410.03905 0 314200 -410.03905 -410.03905 0.32947498 0.60945554 0.708868 -0.3298986 -410.03905 0 314300 -410.03905 -410.03905 -0.09935093 -0.14000924 -0.083084822 -0.074958727 -410.03905 0 314400 -410.03905 -410.03905 0.00073932295 0.00051644599 0.00086852355 0.00083299932 -410.03905 0 314471 -410.03905 -410.03905 5.9750833e-09 3.6633723e-08 -2.9241449e-08 1.0532976e-08 -410.03905 0 Loop time of 0.340174 on 1 procs for 422 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 = -410.039008382 -410.039054386 -410.039054386 Force two-norm initial, final = 0.0844444 2.44191e-10 Force max component initial, final = 0.0754255 4.77555e-11 Final line search alpha, max atom move = 0.5 2.38777e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28036 | 0.28036 | 0.28036 | 0.0 | 82.42 Neigh | 0.0073652 | 0.0073652 | 0.0073652 | 0.0 | 2.17 Comm | 0.011956 | 0.011956 | 0.011956 | 0.0 | 3.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.15 Other | | 0.03991 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314471 -410.04496 -410.04496 -39.72314 -17.086682 -19.15856 -82.92418 -410.04496 0 314500 -410.04501 -410.04501 -0.71705557 5.8442744 -14.862106 6.8666644 -410.04501 0 314600 -410.04501 -410.04501 0.5735663 -0.37263051 1.6916245 0.40170489 -410.04501 0 314700 -410.04501 -410.04501 0.41207915 0.65199205 0.42421596 0.16002943 -410.04501 0 314800 -410.04501 -410.04501 0.046077275 0.036038741 0.057174025 0.045019058 -410.04501 0 314900 -410.04501 -410.04501 -0.11429207 -0.14096877 -0.040925741 -0.16098169 -410.04501 0 315000 -410.04501 -410.04501 0.00021488779 0.00036693132 0.00020832507 6.9406994e-05 -410.04501 0 315100 -410.04501 -410.04501 -3.3989373e-07 1.5743936e-07 -4.6505467e-06 3.4734262e-06 -410.04501 0 315180 -410.04501 -410.04501 -4.1910402e-09 -6.9393975e-09 -7.0422318e-09 1.4085087e-09 -410.04501 0 Loop time of 0.529856 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044961089 -410.0450102 -410.0450102 Force two-norm initial, final = 0.0795713 1.32895e-11 Force max component initial, final = 0.0710085 6.03008e-12 Final line search alpha, max atom move = 1 6.03008e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44388 | 0.44388 | 0.44388 | 0.0 | 83.77 Neigh | 0.0051639 | 0.0051639 | 0.0051639 | 0.0 | 0.97 Comm | 0.018292 | 0.018292 | 0.018292 | 0.0 | 3.45 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.15 Other | | 0.06159 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315180 -410.06397 -410.06397 -38.361569 48.280613 -35.346949 -128.01837 -410.06397 0 315200 -410.06413 -410.06413 -18.717176 -0.70143883 -23.242196 -32.207894 -410.06413 0 315300 -410.06414 -410.06414 -1.8778946 -5.1404814 0.75691227 -1.2501148 -410.06414 0 315400 -410.06414 -410.06414 -0.21517982 -0.59004528 0.776667 -0.83216118 -410.06414 0 315500 -410.06414 -410.06414 -0.4892058 -0.35149969 -0.17720579 -0.93891193 -410.06414 0 315600 -410.06414 -410.06414 -0.0047886825 -0.062154462 -0.0088436416 0.056632056 -410.06414 0 315617 -410.06414 -410.06414 0.001348758 -0.013159678 -0.0048608299 0.022066781 -410.06414 0 Loop time of 0.346106 on 1 procs for 437 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.063972253 -410.064143669 -410.064143669 Force two-norm initial, final = 0.13358 2.26446e-05 Force max component initial, final = 0.109619 1.88955e-05 Final line search alpha, max atom move = 1 1.88955e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27898 | 0.27898 | 0.27898 | 0.0 | 80.61 Neigh | 0.015163 | 0.015163 | 0.015163 | 0.0 | 4.38 Comm | 0.012477 | 0.012477 | 0.012477 | 0.0 | 3.60 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.16 Other | | 0.03886 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315617 -410.09429 -410.09429 -51.388467 155.83776 -64.727964 -245.27519 -410.09429 0 315700 -410.09476 -410.09476 4.3394351 4.8935425 6.118887 2.0058757 -410.09476 0 315800 -410.09476 -410.09476 1.6522833 0.62482291 3.1736406 1.1583865 -410.09476 0 315900 -410.09477 -410.09477 1.3755921 1.9773152 0.46664248 1.6828186 -410.09477 0 316000 -410.09477 -410.09477 -0.49835183 -0.690144 -0.56873377 -0.2361777 -410.09477 0 316100 -410.09477 -410.09477 0.02201819 -0.045595046 0.077122792 0.034526823 -410.09477 0 316200 -410.09477 -410.09477 1.1746353e-05 4.4581864e-06 -1.6411284e-06 3.2422e-05 -410.09477 0 316300 -410.09477 -410.09477 -1.0678695e-07 -1.4396057e-07 -8.0329627e-08 -9.6070653e-08 -410.09477 0 316400 -410.09477 -410.09477 -1.4911728e-08 -2.7745769e-08 -4.6679921e-09 -1.2321424e-08 -410.09477 0 316418 -410.09477 -410.09477 -8.8459924e-10 -1.1960643e-09 -1.5056342e-09 4.790076e-11 -410.09477 0 Loop time of 0.614258 on 1 procs for 801 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094290175 -410.094765688 -410.094765688 Force two-norm initial, final = 0.269829 2.79722e-12 Force max component initial, final = 0.210015 1.28917e-12 Final line search alpha, max atom move = 1 1.28917e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50949 | 0.50949 | 0.50949 | 0.0 | 82.94 Neigh | 0.011752 | 0.011752 | 0.011752 | 0.0 | 1.91 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.48 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.15 Other | | 0.07058 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316418 -410.13476 -410.13476 -148.34481 145.04673 -118.76656 -471.3146 -410.13476 0 316500 -410.13584 -410.13584 8.1885435 6.7620228 12.244987 5.5586206 -410.13584 0 316600 -410.13585 -410.13585 1.8549694 0.28318002 2.7435409 2.5381873 -410.13585 0 316700 -410.13585 -410.13585 -0.20296871 -1.3027862 0.21125232 0.48262774 -410.13585 0 316800 -410.13585 -410.13585 0.070667604 0.1379575 0.16473227 -0.090686958 -410.13585 0 316900 -410.13585 -410.13585 0.027923359 0.2736212 0.051630669 -0.24148179 -410.13585 0 317000 -410.13585 -410.13585 -0.00064342569 -0.00075151981 0.0028908132 -0.0040695704 -410.13585 0 317079 -410.13585 -410.13585 -0.00059694698 -0.0029212289 0.00093862005 0.00019176791 -410.13585 0 Loop time of 0.533848 on 1 procs for 661 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.134756428 -410.135851824 -410.135851824 Force two-norm initial, final = 0.452589 3.55628e-06 Force max component initial, final = 0.403537 2.50048e-06 Final line search alpha, max atom move = 1 2.50048e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42999 | 0.42999 | 0.42999 | 0.0 | 80.55 Neigh | 0.023288 | 0.023288 | 0.023288 | 0.0 | 4.36 Comm | 0.019112 | 0.019112 | 0.019112 | 0.0 | 3.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.14 Other | | 0.06059 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317079 -410.18439 -410.18439 -174.3157 180.08194 -146.42598 -556.60305 -410.18439 0 317100 -410.18579 -410.18579 -75.762814 -132.1633 -19.650922 -75.47422 -410.18579 0 317200 -410.18594 -410.18594 9.0672675 15.966135 13.585368 -2.3497003 -410.18594 0 317300 -410.18594 -410.18594 0.035349205 -4.5187168 1.5970078 3.0277566 -410.18594 0 317400 -410.18594 -410.18594 1.1593713 1.0353548 0.46908319 1.9736761 -410.18594 0 317500 -410.18594 -410.18594 0.10287079 -0.024351501 0.091400604 0.24156328 -410.18594 0 317600 -410.18594 -410.18594 0.011629594 0.041170118 -0.032552389 0.026271053 -410.18594 0 317659 -410.18594 -410.18594 -0.0097619585 -0.00086612087 -0.010155941 -0.018263813 -410.18594 0 Loop time of 0.471956 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.184391348 -410.18594167 -410.18594167 Force two-norm initial, final = 0.537989 1.89327e-05 Force max component initial, final = 0.476495 1.56367e-05 Final line search alpha, max atom move = 1 1.56367e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36466 | 0.36466 | 0.36466 | 0.0 | 77.27 Neigh | 0.038481 | 0.038481 | 0.038481 | 0.0 | 8.15 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 3.67 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.14 Other | | 0.05071 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317659 -410.23915 -410.23915 -187.85049 241.95036 -162.34987 -643.15196 -410.23915 0 317700 -410.24118 -410.24118 2.0560873 -16.913827 3.373994 19.708095 -410.24118 0 317800 -410.24129 -410.24129 -1.3591934 2.9482788 -2.6440367 -4.3818224 -410.24129 0 317900 -410.24129 -410.24129 0.036991433 -0.22194549 0.12429589 0.2086239 -410.24129 0 318000 -410.24129 -410.24129 -0.16752434 -0.069705858 -0.029136889 -0.40373026 -410.24129 0 318100 -410.24129 -410.24129 0.0035168106 0.0054667772 0.0043409332 0.00074272149 -410.24129 0 318200 -410.24129 -410.24129 8.9744821e-06 4.0406122e-06 -8.1713938e-06 3.1054228e-05 -410.24129 0 318300 -410.24129 -410.24129 -2.117294e-07 2.8114203e-07 -1.4650228e-06 5.4869254e-07 -410.24129 0 318400 -410.24129 -410.24129 1.1870624e-09 -1.083984e-08 -1.0928122e-08 2.5329149e-08 -410.24129 0 318500 -410.24129 -410.24129 1.085757e-09 1.4750742e-08 5.1985532e-09 -1.6692025e-08 -410.24129 0 318515 -410.24129 -410.24129 -1.5779503e-09 -2.805566e-09 8.879961e-10 -2.816281e-09 -410.24129 0 Loop time of 0.69762 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.23914906 -410.241288562 -410.241288562 Force two-norm initial, final = 0.626821 3.81567e-12 Force max component initial, final = 0.550501 2.41092e-12 Final line search alpha, max atom move = 1 2.41092e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55657 | 0.55657 | 0.55657 | 0.0 | 79.78 Neigh | 0.03588 | 0.03588 | 0.03588 | 0.0 | 5.14 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 3.64 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.14 Other | | 0.07852 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318515 -410.29633 -410.29633 -193.57563 261.59017 -179.25141 -663.06565 -410.29633 0 318600 -410.29856 -410.29856 -7.1304765 -5.2305625 -13.446162 -2.714705 -410.29856 0 318700 -410.29859 -410.29859 -1.3366277 -1.1351593 -0.79174348 -2.0829801 -410.29859 0 318800 -410.29859 -410.29859 -0.27147576 -0.30583724 -0.22466993 -0.28392012 -410.29859 0 318900 -410.29859 -410.29859 0.015945264 -0.11997724 0.036559983 0.13125305 -410.29859 0 319000 -410.29859 -410.29859 0.015139059 -0.053436352 0.019748717 0.079104814 -410.29859 0 319100 -410.29859 -410.29859 -0.00063683816 -0.0022939948 -0.00085918652 0.0012426668 -410.29859 0 319200 -410.29859 -410.29859 -0.00010860205 -0.00036188276 0.0017278589 -0.0016917823 -410.29859 0 319300 -410.29859 -410.29859 -5.5097437e-07 -1.4533277e-07 -2.5406314e-07 -1.2535272e-06 -410.29859 0 319400 -410.29859 -410.29859 6.2303442e-09 1.2203878e-08 2.4469828e-09 4.0401715e-09 -410.29859 0 319483 -410.29859 -410.29859 -5.4077967e-10 4.9029025e-09 -2.4897615e-09 -4.03548e-09 -410.29859 0 Loop time of 0.778779 on 1 procs for 968 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296331517 -410.298592924 -410.298592924 Force two-norm initial, final = 0.651746 7.94614e-12 Force max component initial, final = 0.567442 4.19397e-12 Final line search alpha, max atom move = 1 4.19397e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63202 | 0.63202 | 0.63202 | 0.0 | 81.16 Neigh | 0.029295 | 0.029295 | 0.029295 | 0.0 | 3.76 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 3.55 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.14 Other | | 0.08854 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319483 -410.35051 -410.35051 -158.18209 282.36915 -186.23737 -570.67804 -410.35051 0 319500 -410.35201 -410.35201 5.4764607 -12.635712 102.83899 -73.773892 -410.35201 0 319600 -410.3522 -410.3522 1.5834754 1.4982126 1.4366929 1.8155208 -410.3522 0 319700 -410.3522 -410.3522 0.37124255 1.4428636 0.9180236 -1.2471596 -410.3522 0 319800 -410.3522 -410.3522 0.042487124 -0.46900138 0.54085394 0.055608814 -410.3522 0 319900 -410.3522 -410.3522 0.0013351677 0.0012994047 0.0051967554 -0.002490657 -410.3522 0 320000 -410.3522 -410.3522 0.0013426443 0.00057528039 0.0029459687 0.00050668368 -410.3522 0 320100 -410.3522 -410.3522 6.3610505e-05 0.00024578242 -0.00066479019 0.00060983929 -410.3522 0 320200 -410.3522 -410.3522 -7.9138104e-06 -2.2229784e-05 -2.6500821e-05 2.4989173e-05 -410.3522 0 320300 -410.3522 -410.3522 -1.1084665e-08 -1.3113826e-08 -7.9502081e-09 -1.218996e-08 -410.3522 0 320347 -410.3522 -410.3522 1.7243366e-09 2.8285964e-09 1.7436133e-09 6.0080016e-10 -410.3522 0 Loop time of 0.67274 on 1 procs for 864 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350505967 -410.352202211 -410.352202211 Force two-norm initial, final = 0.588668 3.18791e-12 Force max component initial, final = 0.488288 2.4192e-12 Final line search alpha, max atom move = 1 2.4192e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54977 | 0.54977 | 0.54977 | 0.0 | 81.72 Neigh | 0.021379 | 0.021379 | 0.021379 | 0.0 | 3.18 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 3.54 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.15 Other | | 0.07656 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320347 -410.39371 -410.39371 -123.58436 266.09062 -184.22589 -452.61781 -410.39371 0 320400 -410.3948 -410.3948 -1.8267829 -3.1468924 -1.5191888 -0.81426743 -410.3948 0 320500 -410.39482 -410.39482 -2.8687271 -3.9644618 -2.5822206 -2.059499 -410.39482 0 320600 -410.39482 -410.39482 0.17530362 0.31245384 0.335102 -0.12164496 -410.39482 0 320700 -410.39482 -410.39482 0.008938977 -0.19636619 0.28018012 -0.056997002 -410.39482 0 320800 -410.39482 -410.39482 0.0004812801 -0.0019069918 -0.00023571199 0.0035865441 -410.39482 0 320900 -410.39482 -410.39482 0.00014768459 0.00011619363 0.00018681323 0.0001400469 -410.39482 0 321000 -410.39482 -410.39482 1.3588718e-07 1.2096935e-07 -1.8427233e-09 2.885349e-07 -410.39482 0 321100 -410.39482 -410.39482 1.6464653e-08 1.540072e-08 3.6705277e-08 -2.7120366e-09 -410.39482 0 321200 -410.39482 -410.39482 -1.821149e-09 -5.2009703e-09 -2.8173298e-09 2.5548531e-09 -410.39482 0 321228 -410.39482 -410.39482 -7.1465642e-09 -6.2919953e-09 -6.7175973e-09 -8.4301002e-09 -410.39482 0 Loop time of 0.681171 on 1 procs for 881 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393706665 -410.394815999 -410.394815999 Force two-norm initial, final = 0.492387 1.08001e-11 Force max component initial, final = 0.38722 7.21297e-12 Final line search alpha, max atom move = 1 7.21297e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56275 | 0.56275 | 0.56275 | 0.0 | 82.61 Neigh | 0.015395 | 0.015395 | 0.015395 | 0.0 | 2.26 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 3.48 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.15 Other | | 0.07814 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321228 -410.41951 -410.41951 -78.587663 221.23617 -170.99506 -286.0041 -410.41951 0 321300 -410.41994 -410.41994 -2.038244 -4.0257654 -9.9168344 7.8278679 -410.41994 0 321400 -410.41995 -410.41995 -0.93454616 -0.1407361 -0.26088207 -2.4020203 -410.41995 0 321500 -410.41995 -410.41995 -0.35489353 0.75889527 0.26513831 -2.0887142 -410.41995 0 321600 -410.41995 -410.41995 0.32021403 0.32483894 0.29119615 0.344607 -410.41995 0 321700 -410.41995 -410.41995 0.00034887407 0.0025269164 -0.0002946775 -0.0011856167 -410.41995 0 321800 -410.41995 -410.41995 3.0734353e-06 1.7474624e-05 -2.6974634e-05 1.8720316e-05 -410.41995 0 321900 -410.41995 -410.41995 -6.8986403e-07 -1.1593813e-06 -7.008303e-07 -2.0938053e-07 -410.41995 0 321933 -410.41995 -410.41995 -2.2434251e-08 -1.9848099e-08 -1.9030007e-08 -2.8424647e-08 -410.41995 0 Loop time of 0.535441 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419505019 -410.419949675 -410.419949675 Force two-norm initial, final = 0.351111 4.11632e-11 Force max component initial, final = 0.244655 2.43171e-11 Final line search alpha, max atom move = 1 2.43171e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44036 | 0.44036 | 0.44036 | 0.0 | 82.24 Neigh | 0.015409 | 0.015409 | 0.015409 | 0.0 | 2.88 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 3.47 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.14 Other | | 0.0602 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321933 -410.42314 -410.42314 -13.645271 174.47698 -160.18274 -55.230052 -410.42314 0 322000 -410.42319 -410.42319 -0.42440107 -0.81176467 -0.080312607 -0.38112592 -410.42319 0 322100 -410.4232 -410.4232 0.33217407 0.078863945 1.1883629 -0.27070468 -410.4232 0 322200 -410.4232 -410.4232 0.15321215 0.20200115 0.038282054 0.21935325 -410.4232 0 322300 -410.4232 -410.4232 -0.044046022 -0.045463219 -0.080195578 -0.0064792684 -410.4232 0 322400 -410.4232 -410.4232 0.22468953 0.14826866 0.22442744 0.30137249 -410.4232 0 322500 -410.4232 -410.4232 -0.0034786725 0.0082938786 -0.040973794 0.022243898 -410.4232 0 322600 -410.4232 -410.4232 -0.046404772 -0.067897668 -0.042862507 -0.028454141 -410.4232 0 322700 -410.4232 -410.4232 0.00028595587 0.00020484537 0.00018977978 0.00046324246 -410.4232 0 322800 -410.4232 -410.4232 2.8603836e-07 2.5234963e-07 2.9006909e-07 3.1569636e-07 -410.4232 0 322900 -410.4232 -410.4232 -2.0131412e-09 -2.5787051e-09 -1.7810546e-09 -1.679664e-09 -410.4232 0 322927 -410.4232 -410.4232 9.4243741e-11 5.057208e-09 3.4572263e-09 -8.231703e-09 -410.4232 0 Loop time of 0.768534 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423143242 -410.423195836 -410.423195836 Force two-norm initial, final = 0.20923 9.04615e-12 Force max component initial, final = 0.149243 7.04131e-12 Final line search alpha, max atom move = 1 7.04131e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64609 | 0.64609 | 0.64609 | 0.0 | 84.07 Neigh | 0.0046299 | 0.0046299 | 0.0046299 | 0.0 | 0.60 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 3.40 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.15 Other | | 0.09033 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322927 -410.40268 -410.40268 92.165109 126.81581 -99.432035 249.11155 -410.40268 0 323000 -410.40307 -410.40307 2.9661594 7.1982733 -1.3844527 3.0846575 -410.40307 0 323100 -410.40308 -410.40308 -0.31980998 -0.2356386 -0.2116503 -0.51214103 -410.40308 0 323200 -410.40308 -410.40308 -0.20071529 -0.36143024 -0.11122611 -0.12948952 -410.40308 0 323300 -410.40308 -410.40308 -0.090997686 0.79153827 -0.19120555 -0.87332578 -410.40308 0 323400 -410.40308 -410.40308 -0.051910223 -0.058931598 -0.039291159 -0.057507912 -410.40308 0 323496 -410.40308 -410.40308 -0.00031092197 -0.0037178714 0.0073915508 -0.0046064454 -410.40308 0 Loop time of 0.447485 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402683391 -410.403076732 -410.403076732 Force two-norm initial, final = 0.263632 8.20048e-06 Force max component initial, final = 0.213081 6.32372e-06 Final line search alpha, max atom move = 1 6.32372e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36687 | 0.36687 | 0.36687 | 0.0 | 81.99 Neigh | 0.013005 | 0.013005 | 0.013005 | 0.0 | 2.91 Comm | 0.015688 | 0.015688 | 0.015688 | 0.0 | 3.51 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.15 Other | | 0.05115 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323496 -410.35947 -410.35947 130.71061 12.019146 -16.351395 396.46409 -410.35947 0 323500 -410.35983 -410.35983 -291.45664 -566.58934 -591.94844 284.16787 -410.35983 0 323600 -410.36055 -410.36055 -2.2144759 -0.31730981 -1.249823 -5.0762948 -410.36055 0 323700 -410.36056 -410.36056 -1.4430204 -1.2344564 -1.4727038 -1.6219008 -410.36056 0 323800 -410.36056 -410.36056 -1.1563358 -1.1345996 -1.2131694 -1.1212383 -410.36056 0 323900 -410.36056 -410.36056 0.059699057 0.1650531 0.12288722 -0.10884314 -410.36056 0 324000 -410.36056 -410.36056 0.0032694811 0.00045070426 -0.0030121136 0.012369853 -410.36056 0 324100 -410.36056 -410.36056 0.0063614168 0.0038231119 0.0046178462 0.010643292 -410.36056 0 324200 -410.36056 -410.36056 1.0029395e-05 -0.00092361109 -0.0003160941 0.0012697934 -410.36056 0 324209 -410.36056 -410.36056 -0.00037914248 -0.00088311939 0.00016672175 -0.00042102981 -410.36056 0 Loop time of 0.566759 on 1 procs for 713 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359465838 -410.36056155 -410.36056155 Force two-norm initial, final = 0.366533 8.52457e-07 Force max component initial, final = 0.339154 7.55588e-07 Final line search alpha, max atom move = 1 7.55588e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45678 | 0.45678 | 0.45678 | 0.0 | 80.60 Neigh | 0.025089 | 0.025089 | 0.025089 | 0.0 | 4.43 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 3.62 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.14 Other | | 0.0634 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324209 -410.29566 -410.29566 217.35159 -79.142978 14.979872 716.21788 -410.29566 0 324300 -410.29816 -410.29816 -9.420771 15.633269 -19.506887 -24.388695 -410.29816 0 324400 -410.29818 -410.29818 2.4101519 -0.49606163 3.3595512 4.366966 -410.29818 0 324500 -410.29818 -410.29818 0.0011684986 0.13711943 -0.21616474 0.082550806 -410.29818 0 324600 -410.29818 -410.29818 0.020905516 0.038952006 0.0091988143 0.014565729 -410.29818 0 324700 -410.29818 -410.29818 6.6816052e-06 1.8618818e-05 2.1719542e-06 -7.4595681e-07 -410.29818 0 324800 -410.29818 -410.29818 1.5077718e-08 2.2713031e-08 2.0101054e-08 2.4190704e-09 -410.29818 0 324810 -410.29818 -410.29818 1.8372505e-08 5.1803608e-08 3.4263731e-08 -3.0949824e-08 -410.29818 0 Loop time of 0.462704 on 1 procs for 601 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295657198 -410.298183472 -410.298183472 Force two-norm initial, final = 0.649059 6.04876e-11 Force max component initial, final = 0.61275 4.43353e-11 Final line search alpha, max atom move = 1 4.43353e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36828 | 0.36828 | 0.36828 | 0.0 | 79.59 Neigh | 0.026663 | 0.026663 | 0.026663 | 0.0 | 5.76 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 3.61 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.14 Other | | 0.05029 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324810 -410.21805 -410.21805 240.96486 -148.41774 -6.3567019 877.66902 -410.21805 0 324900 -410.22168 -410.22168 -1.6467327 3.3880754 -2.3301678 -5.9981055 -410.22168 0 325000 -410.2217 -410.2217 -1.2810755 -1.215526 -1.5137345 -1.113966 -410.2217 0 325100 -410.2217 -410.2217 -0.192852 -0.20811676 -0.24343394 -0.12700531 -410.2217 0 325200 -410.2217 -410.2217 -0.21586228 -0.1792451 -0.25250167 -0.21584007 -410.2217 0 325300 -410.2217 -410.2217 -4.4815304e-06 -9.1166118e-05 5.9913308e-05 1.7808219e-05 -410.2217 0 325400 -410.2217 -410.2217 6.6340105e-08 -4.4201014e-08 1.9758889e-07 4.5632442e-08 -410.2217 0 325402 -410.2217 -410.2217 1.7318871e-09 9.3243129e-09 6.9843222e-09 -1.1112974e-08 -410.2217 0 Loop time of 0.490726 on 1 procs for 592 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218048736 -410.22170033 -410.22170033 Force two-norm initial, final = 0.79994 2.56268e-11 Force max component initial, final = 0.751008 9.50726e-12 Final line search alpha, max atom move = 1 9.50726e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38558 | 0.38558 | 0.38558 | 0.0 | 78.57 Neigh | 0.032736 | 0.032736 | 0.032736 | 0.0 | 6.67 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 3.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.15 Other | | 0.05351 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325402 -410.13332 -410.13332 269.69509 -193.41207 21.098252 981.3991 -410.13332 0 325500 -410.13772 -410.13772 1.3393079 -4.7518407 12.185711 -3.4159465 -410.13772 0 325600 -410.13774 -410.13774 -1.3493857 -2.5972162 -1.1286265 -0.3223143 -410.13774 0 325700 -410.13774 -410.13774 -2.8304926 -3.7169195 -4.8210669 0.046508748 -410.13774 0 325800 -410.13774 -410.13774 0.2868582 2.2661101 -2.5735826 1.1680471 -410.13774 0 325900 -410.13774 -410.13774 0.0066824209 0.021285593 0.064634662 -0.065872993 -410.13774 0 326000 -410.13774 -410.13774 -0.03489657 -0.039721129 -0.13908238 0.074113803 -410.13774 0 326100 -410.13774 -410.13774 0.0032649195 0.023581188 -0.0088917866 -0.0048946429 -410.13774 0 326148 -410.13774 -410.13774 0.003819974 0.0040543996 0.0035409808 0.0038645414 -410.13774 0 Loop time of 0.572001 on 1 procs for 746 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.133324745 -410.137741788 -410.137741788 Force two-norm initial, final = 0.897656 5.91282e-06 Force max component initial, final = 0.839938 3.47164e-06 Final line search alpha, max atom move = 1 3.47164e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46117 | 0.46117 | 0.46117 | 0.0 | 80.62 Neigh | 0.027075 | 0.027075 | 0.027075 | 0.0 | 4.73 Comm | 0.02043 | 0.02043 | 0.02043 | 0.0 | 3.57 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.14 Other | | 0.06235 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326148 -410.04796 -410.04796 255.38547 -240.27387 7.0455438 999.38474 -410.04796 0 326200 -410.0523 -410.0523 13.41131 1.9175275 -5.9308796 44.247283 -410.0523 0 326300 -410.05242 -410.05242 -0.43447542 -1.5813937 1.5539544 -1.275987 -410.05242 0 326400 -410.05242 -410.05242 0.22906404 0.22439678 0.17782374 0.28497159 -410.05242 0 326500 -410.05242 -410.05242 0.0046817253 0.0068167084 0.006217232 0.0010112356 -410.05242 0 326600 -410.05242 -410.05242 -8.5165009e-05 -9.3084494e-05 -7.5486396e-05 -8.6924137e-05 -410.05242 0 326700 -410.05242 -410.05242 -6.1410206e-08 7.4918422e-08 -1.8397916e-07 -7.5169882e-08 -410.05242 0 326800 -410.05242 -410.05242 -1.6862101e-09 -2.2365452e-08 8.2317051e-09 9.075117e-09 -410.05242 0 326900 -410.05242 -410.05242 1.0893534e-09 2.8432353e-09 -2.3954558e-10 6.6437065e-10 -410.05242 0 326937 -410.05242 -410.05242 2.3971416e-09 2.5417622e-09 1.5170221e-09 3.1326407e-09 -410.05242 0 Loop time of 0.63357 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.047960846 -410.052424868 -410.052424868 Force two-norm initial, final = 0.920622 3.81776e-12 Force max component initial, final = 0.855531 2.68117e-12 Final line search alpha, max atom move = 1 2.68117e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50546 | 0.50546 | 0.50546 | 0.0 | 79.78 Neigh | 0.033708 | 0.033708 | 0.033708 | 0.0 | 5.32 Comm | 0.02308 | 0.02308 | 0.02308 | 0.0 | 3.64 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.14 Other | | 0.07024 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326937 -409.96731 -409.96731 239.92633 -249.94467 4.5773965 965.14626 -409.96731 0 327000 -409.97125 -409.97125 -3.5433887 -7.5049856 -15.473721 12.34854 -409.97125 0 327100 -409.97137 -409.97137 -0.051790216 0.0054512189 0.099574545 -0.26039641 -409.97137 0 327200 -409.97137 -409.97137 0.05727468 0.2866399 0.13411924 -0.24893509 -409.97137 0 327300 -409.97137 -409.97137 0.047276964 -0.016074942 0.13169815 0.026207687 -409.97137 0 327318 -409.97137 -409.97137 0.0080189736 -0.041650836 0.15570836 -0.0900006 -409.97137 0 Loop time of 0.29749 on 1 procs for 381 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.967308147 -409.971374849 -409.971374849 Force two-norm initial, final = 0.891811 0.000161912 Force max component initial, final = 0.826418 0.000133353 Final line search alpha, max atom move = 1 0.000133353 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23684 | 0.23684 | 0.23684 | 0.0 | 79.61 Neigh | 0.016253 | 0.016253 | 0.016253 | 0.0 | 5.46 Comm | 0.010927 | 0.010927 | 0.010927 | 0.0 | 3.67 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.14 Other | | 0.03298 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327318 -409.89516 -409.89516 292.38554 -126.71099 70.07591 933.79171 -409.89516 0 327400 -409.89882 -409.89882 -5.6999018 0.31967573 -17.05022 -0.36916083 -409.89882 0 327500 -409.8989 -409.8989 5.6479757 8.0862649 8.5042664 0.35339591 -409.8989 0 327600 -409.89891 -409.89891 1.4117559 1.7488486 -0.70752086 3.19394 -409.89891 0 327700 -409.89891 -409.89891 -1.0857838 -0.30404992 -1.5537761 -1.3995255 -409.89891 0 327800 -409.89891 -409.89891 0.045803892 -0.26374909 0.056540576 0.34462019 -409.89891 0 327900 -409.89891 -409.89891 -0.00036459351 -0.08525896 -0.044620006 0.12878519 -409.89891 0 328000 -409.89891 -409.89891 -0.0017476497 -0.0056270048 -0.0031416974 0.0035257531 -409.89891 0 328100 -409.89891 -409.89891 1.0750738e-05 1.3331079e-05 1.2605111e-05 6.3160253e-06 -409.89891 0 328143 -409.89891 -409.89891 -4.0992872e-09 -4.3858282e-08 -4.8560883e-08 8.0121304e-08 -409.89891 0 Loop time of 0.656615 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.895159671 -409.898912609 -409.898912609 Force two-norm initial, final = 0.846041 1.71424e-10 Force max component initial, final = 0.79975 6.86124e-11 Final line search alpha, max atom move = 1 6.86124e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52529 | 0.52529 | 0.52529 | 0.0 | 80.00 Neigh | 0.03345 | 0.03345 | 0.03345 | 0.0 | 5.09 Comm | 0.023578 | 0.023578 | 0.023578 | 0.0 | 3.59 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.15 Other | | 0.07314 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328143 -409.83467 -409.83467 208.60779 -190.31845 40.11277 776.02904 -409.83467 0 328200 -409.83731 -409.83731 0.72902616 0.34982848 1.5301585 0.30709148 -409.83731 0 328300 -409.83738 -409.83738 1.7813744 -0.72955922 2.3376271 3.7360554 -409.83738 0 328400 -409.83739 -409.83739 2.3768108 -0.49986541 3.2381829 4.3921148 -409.83739 0 328500 -409.83739 -409.83739 -2.9338888 -3.3019416 -7.3953981 1.8956732 -409.83739 0 328600 -409.83739 -409.83739 -1.6480496 -0.75792355 -2.5537172 -1.6325081 -409.83739 0 328700 -409.83739 -409.83739 -0.24365136 -1.7177521 0.32862478 0.65817323 -409.83739 0 328800 -409.83739 -409.83739 -0.83904847 -0.96227186 -0.48250962 -1.0723639 -409.83739 0 328900 -409.83739 -409.83739 0.019824143 0.0044076365 0.063813781 -0.0087489894 -409.83739 0 328999 -409.83739 -409.83739 0.021504298 0.02001662 0.03692731 0.0075689628 -409.83739 0 Loop time of 0.653635 on 1 procs for 856 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.834673364 -409.837394458 -409.837394458 Force two-norm initial, final = 0.71506 5.25886e-05 Force max component initial, final = 0.664837 3.16427e-05 Final line search alpha, max atom move = 1 3.16427e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53233 | 0.53233 | 0.53233 | 0.0 | 81.44 Neigh | 0.023043 | 0.023043 | 0.023043 | 0.0 | 3.53 Comm | 0.023328 | 0.023328 | 0.023328 | 0.0 | 3.57 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.15 Other | | 0.0738 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328999 -409.78565 -409.78565 170.94816 -153.39355 34.233582 632.00446 -409.78565 0 329000 -409.78575 -409.78575 -207.84106 -277.63431 -208.24242 -137.64645 -409.78575 0 329100 -409.78738 -409.78738 1.5964231 -0.40502571 -1.72599 6.9202851 -409.78738 0 329200 -409.78738 -409.78738 2.3669029 0.81993894 3.0380029 3.242767 -409.78738 0 329300 -409.78738 -409.78738 0.56889856 -0.31963407 1.1394364 0.88689338 -409.78738 0 329400 -409.78738 -409.78738 -0.10272571 0.033170668 -0.26740012 -0.073947686 -409.78738 0 329500 -409.78738 -409.78738 -0.3163713 -0.6619699 0.11721391 -0.40435791 -409.78738 0 329600 -409.78738 -409.78738 -0.0463345 0.061659326 -0.20367225 0.0030094271 -409.78738 0 329700 -409.78738 -409.78738 -0.016429632 -0.031093945 0.0041945634 -0.022389514 -409.78738 0 329800 -409.78738 -409.78738 -1.3084882e-06 4.0408014e-05 -2.8442046e-05 -1.5891433e-05 -409.78738 0 329834 -409.78738 -409.78738 -2.878087e-07 1.2925143e-05 -5.5012882e-06 -8.2872814e-06 -409.78738 0 Loop time of 0.639682 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.785648229 -409.787382594 -409.787382594 Force two-norm initial, final = 0.582039 1.43574e-08 Force max component initial, final = 0.541581 1.10791e-08 Final line search alpha, max atom move = 1 1.10791e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51896 | 0.51896 | 0.51896 | 0.0 | 81.13 Neigh | 0.024858 | 0.024858 | 0.024858 | 0.0 | 3.89 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 3.55 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.03 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.14 Other | | 0.07203 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329834 -409.74817 -409.74817 131.24765 -113.39018 26.588794 480.54434 -409.74817 0 329900 -409.74916 -409.74916 4.3464959 4.3096125 4.5383434 4.1915318 -409.74916 0 330000 -409.74918 -409.74918 0.96483864 0.86996722 1.0472637 0.97728495 -409.74918 0 330100 -409.74918 -409.74918 0.18866412 0.1992416 0.25991348 0.10683728 -409.74918 0 330200 -409.74918 -409.74918 0.0032058577 0.0030814932 0.0042441441 0.002291936 -409.74918 0 330215 -409.74918 -409.74918 0.00053384885 -0.0012907703 0.0020075726 0.00088474423 -409.74918 0 Loop time of 0.305696 on 1 procs for 381 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748167988 -409.74917611 -409.74917611 Force two-norm initial, final = 0.4419 1.03156e-05 Force max component initial, final = 0.411863 3.27251e-06 Final line search alpha, max atom move = 1 3.27251e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23997 | 0.23997 | 0.23997 | 0.0 | 78.50 Neigh | 0.020437 | 0.020437 | 0.020437 | 0.0 | 6.69 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 3.65 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.13 Other | | 0.03362 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330215 -409.72287 -409.72287 89.086292 -70.150681 17.307128 320.10243 -409.72287 0 330300 -409.72333 -409.72333 -0.25995002 2.6316859 -5.4075709 1.996035 -409.72333 0 330400 -409.72333 -409.72333 -0.064262249 -0.15845999 0.1888838 -0.22321056 -409.72333 0 330500 -409.72333 -409.72333 -0.0006071941 0.0038393659 -0.0023789355 -0.0032820127 -409.72333 0 330514 -409.72333 -409.72333 -0.00017765509 0.0015016145 0.0022416446 -0.0042762244 -409.72333 0 Loop time of 0.228545 on 1 procs for 299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.722871368 -409.723326829 -409.723326829 Force two-norm initial, final = 0.29347 5.03406e-06 Force max component initial, final = 0.27439 3.66542e-06 Final line search alpha, max atom move = 1 3.66542e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18201 | 0.18201 | 0.18201 | 0.0 | 79.64 Neigh | 0.012684 | 0.012684 | 0.012684 | 0.0 | 5.55 Comm | 0.0082583 | 0.0082583 | 0.0082583 | 0.0 | 3.61 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.14 Other | | 0.02523 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330514 -409.7108 -409.7108 87.13518 69.675447 8.7182205 183.01187 -409.7108 0 330600 -409.71096 -409.71096 5.9408029 3.4147354 8.224727 6.1829462 -409.71096 0 330700 -409.71096 -409.71096 -0.78991197 -0.85726178 -2.0959239 0.58344982 -409.71096 0 330800 -409.71096 -409.71096 -0.29547897 -0.26162395 -0.5679805 -0.056832447 -409.71096 0 330900 -409.71096 -409.71096 -0.090982593 -0.067324848 -0.1150619 -0.090561028 -409.71096 0 331000 -409.71096 -409.71096 -0.0014755765 -0.0066600271 -0.0012526332 0.0034859306 -409.71096 0 331100 -409.71096 -409.71096 -4.1856112e-05 -1.7487813e-05 -6.0795364e-05 -4.7285157e-05 -409.71096 0 331200 -409.71096 -409.71096 -5.1119646e-07 8.6490422e-08 -6.2424975e-07 -9.9583006e-07 -409.71096 0 331300 -409.71096 -409.71096 -9.1500939e-08 -7.2901878e-08 -3.7967879e-08 -1.6363306e-07 -409.71096 0 331373 -409.71096 -409.71096 -4.7336511e-09 -2.4084813e-09 -8.9718627e-09 -2.8206093e-09 -409.71096 0 Loop time of 0.653325 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710804893 -409.710963246 -409.710963246 Force two-norm initial, final = 0.17504 9.3224e-12 Force max component initial, final = 0.156891 7.69213e-12 Final line search alpha, max atom move = 1 7.69213e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54253 | 0.54253 | 0.54253 | 0.0 | 83.04 Neigh | 0.010409 | 0.010409 | 0.010409 | 0.0 | 1.59 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 3.47 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.15 Other | | 0.07658 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331373 -409.71194 -409.71194 -3.1310438 6.0989918 -2.6794031 -12.81272 -409.71194 0 331400 -409.71195 -409.71195 0.55361008 0.48542947 1.2830347 -0.10763398 -409.71195 0 331500 -409.71195 -409.71195 0.013796217 -0.46007658 0.09381677 0.40764846 -409.71195 0 331600 -409.71195 -409.71195 -0.015414962 0.03336704 0.011326566 -0.090938491 -409.71195 0 331700 -409.71195 -409.71195 0.088638538 0.10281576 0.077373571 0.085726286 -409.71195 0 331800 -409.71195 -409.71195 -0.0020947889 0.0046134612 0.002393164 -0.013290992 -409.71195 0 331900 -409.71195 -409.71195 -3.2156628e-05 -2.8480963e-05 -2.7763378e-05 -4.0225544e-05 -409.71195 0 332000 -409.71195 -409.71195 1.3025225e-08 -5.4097478e-09 1.1756918e-08 3.2728506e-08 -409.71195 0 332100 -409.71195 -409.71195 -3.995378e-09 -4.5344109e-09 -2.7591247e-09 -4.6925984e-09 -409.71195 0 332144 -409.71195 -409.71195 1.3123566e-09 2.2467086e-09 2.1506144e-09 -4.6025339e-10 -409.71195 0 Loop time of 0.596228 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.711941944 -409.711951637 -409.711951637 Force two-norm initial, final = 0.0172467 2.98002e-12 Force max component initial, final = 0.0109849 1.92619e-12 Final line search alpha, max atom move = 1 1.92619e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50104 | 0.50104 | 0.50104 | 0.0 | 84.04 Neigh | 0.0032797 | 0.0032797 | 0.0032797 | 0.0 | 0.55 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 3.44 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.16 Other | | 0.07031 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332144 -409.72637 -409.72637 -93.838019 -61.380524 -13.746349 -206.38718 -409.72637 0 332200 -409.72656 -409.72656 -4.1752527 -2.0182831 7.3370007 -17.844476 -409.72656 0 332300 -409.72656 -409.72656 2.0253023 2.611705 -0.6671024 4.1313043 -409.72656 0 332400 -409.72657 -409.72657 1.6927313 0.095009538 3.3596049 1.6235796 -409.72657 0 332500 -409.72657 -409.72657 0.73932176 0.69859148 0.75525906 0.76411473 -409.72657 0 332600 -409.72657 -409.72657 -0.0048428102 -0.010764883 -0.0035453419 -0.00021820609 -409.72657 0 332700 -409.72657 -409.72657 0.004910893 0.0038257144 0.0062083545 0.0046986102 -409.72657 0 332800 -409.72657 -409.72657 -4.9708896e-05 0.00076111161 -0.00055803264 -0.00035220565 -409.72657 0 332900 -409.72657 -409.72657 -4.1167483e-07 -2.6574106e-06 -1.1822683e-05 1.3245069e-05 -409.72657 0 333000 -409.72657 -409.72657 1.1676297e-08 1.4383666e-08 8.1069499e-09 1.2538275e-08 -409.72657 0 333036 -409.72657 -409.72657 9.7945258e-10 2.5258841e-10 1.1872691e-09 1.4985002e-09 -409.72657 0 Loop time of 0.669751 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726367474 -409.726566464 -409.726566464 Force two-norm initial, final = 0.192715 2.20283e-12 Force max component initial, final = 0.176944 1.2847e-12 Final line search alpha, max atom move = 1 1.2847e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55717 | 0.55717 | 0.55717 | 0.0 | 83.19 Neigh | 0.0092852 | 0.0092852 | 0.0092852 | 0.0 | 1.39 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 3.51 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.15 Other | | 0.07862 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333036 -409.75387 -409.75387 -92.702313 78.412088 -21.892913 -334.62611 -409.75387 0 333100 -409.75436 -409.75436 -8.7563082 -7.8496271 -11.554204 -6.8650933 -409.75436 0 333200 -409.75437 -409.75437 -3.1779183 -6.6213749 -1.4060675 -1.5063123 -409.75437 0 333300 -409.75438 -409.75438 -5.7691362 -2.7377385 -5.6395008 -8.9301693 -409.75438 0 333400 -409.75438 -409.75438 2.2212869 1.4791962 2.3569146 2.8277498 -409.75438 0 333500 -409.75438 -409.75438 -0.1059985 0.020548041 -0.56117131 0.22262777 -409.75438 0 333600 -409.75438 -409.75438 0.0015465931 0.0056466175 0.0019325161 -0.0029393543 -409.75438 0 333700 -409.75438 -409.75438 -4.9088338e-06 -9.4811726e-06 -1.6010915e-05 1.0765586e-05 -409.75438 0 333800 -409.75438 -409.75438 6.3036027e-08 -6.1578318e-07 1.5488291e-06 -7.4393786e-07 -409.75438 0 333843 -409.75438 -409.75438 1.9473893e-08 6.543554e-09 1.7920933e-08 3.3957194e-08 -409.75438 0 Loop time of 0.5987 on 1 procs for 807 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.753869956 -409.754382662 -409.754382662 Force two-norm initial, final = 0.307637 3.3688e-11 Force max component initial, final = 0.286863 2.91115e-11 Final line search alpha, max atom move = 1 2.91115e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49251 | 0.49251 | 0.49251 | 0.0 | 82.26 Neigh | 0.014917 | 0.014917 | 0.014917 | 0.0 | 2.49 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 3.54 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.14 Other | | 0.06907 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333843 -409.79339 -409.79339 -131.55373 117.30497 -30.298649 -481.66752 -409.79339 0 333900 -409.79444 -409.79444 -2.4004706 14.276838 0.62602693 -22.104276 -409.79444 0 334000 -409.79446 -409.79446 1.7792224 1.0954794 2.7104036 1.5317842 -409.79446 0 334100 -409.79446 -409.79446 -0.044767875 -0.048870616 -0.018494714 -0.066938296 -409.79446 0 334186 -409.79446 -409.79446 -8.6887524e-05 -0.00017767196 -0.00025461123 0.00017162062 -409.79446 0 Loop time of 0.30018 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.793389396 -409.794458928 -409.794458928 Force two-norm initial, final = 0.443558 1.27365e-06 Force max component initial, final = 0.412875 2.99798e-07 Final line search alpha, max atom move = 1 2.99798e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21834 | 0.21834 | 0.21834 | 0.0 | 72.73 Neigh | 0.038208 | 0.038208 | 0.038208 | 0.0 | 12.73 Comm | 0.012026 | 0.012026 | 0.012026 | 0.0 | 4.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.12 Other | | 0.03118 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334186 -409.8444 -409.8444 -166.90243 151.75004 -36.802117 -615.65521 -409.8444 0 334200 -409.8459 -409.8459 39.663834 57.748277 0.58806199 60.655163 -409.8459 0 334300 -409.84617 -409.84617 0.17548482 0.73195506 0.12794614 -0.33344673 -409.84617 0 334400 -409.84617 -409.84617 -0.38228139 -0.10060016 -0.19215297 -0.85409102 -409.84617 0 334500 -409.84617 -409.84617 -0.04382915 -0.081372515 -0.00010172211 -0.050013214 -409.84617 0 334600 -409.84617 -409.84617 -0.0096194989 -0.0092699531 -0.0099360818 -0.0096524619 -409.84617 0 334700 -409.84617 -409.84617 -4.5267075e-07 6.8272355e-06 1.8719717e-06 -1.0057219e-05 -409.84617 0 334800 -409.84617 -409.84617 3.0790069e-07 -2.0314754e-09 1.0487584e-07 8.2085772e-07 -409.84617 0 334900 -409.84617 -409.84617 1.680549e-08 -1.152167e-09 3.1047931e-08 2.0520706e-08 -409.84617 0 335000 -409.84617 -409.84617 -1.7134737e-09 -1.0115188e-09 -1.2600845e-09 -2.8688176e-09 -409.84617 0 335076 -409.84617 -409.84617 -2.875563e-09 -9.223879e-10 -1.7326314e-09 -5.9716697e-09 -409.84617 0 Loop time of 0.688605 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.844400084 -409.846173002 -409.846173002 Force two-norm initial, final = 0.567335 5.54383e-12 Force max component initial, final = 0.527651 5.11852e-12 Final line search alpha, max atom move = 1 5.11852e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56379 | 0.56379 | 0.56379 | 0.0 | 81.87 Neigh | 0.019332 | 0.019332 | 0.019332 | 0.0 | 2.81 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 3.58 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.16 Other | | 0.07955 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335076 -409.90589 -409.90589 -197.3021 180.04132 -40.605647 -731.34196 -409.90589 0 335100 -409.90826 -409.90826 26.40745 35.973762 55.591641 -12.343052 -409.90826 0 335200 -409.90844 -409.90844 0.78369023 1.8451709 -0.065071596 0.57097138 -409.90844 0 335300 -409.90844 -409.90844 0.027066896 0.024118453 -0.1434486 0.20053083 -409.90844 0 335400 -409.90844 -409.90844 -0.027024316 -0.043162743 0.066628345 -0.10453855 -409.90844 0 335500 -409.90844 -409.90844 0.00049617461 -0.014671549 0.016923563 -0.00076349043 -409.90844 0 335506 -409.90844 -409.90844 0.054683019 0.047704577 0.05363539 0.062709091 -409.90844 0 Loop time of 0.34681 on 1 procs for 430 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905890071 -409.908438076 -409.908438076 Force two-norm initial, final = 0.674034 8.19221e-05 Force max component initial, final = 0.626688 5.37419e-05 Final line search alpha, max atom move = 1 5.37419e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2685 | 0.2685 | 0.2685 | 0.0 | 77.42 Neigh | 0.02674 | 0.02674 | 0.02674 | 0.0 | 7.71 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 3.79 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.15 Other | | 0.03781 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335506 -409.97692 -409.97692 -269.05857 109.69051 -64.095407 -852.77082 -409.97692 0 335600 -409.98085 -409.98085 -5.5585436 0.21442536 -8.8644244 -8.0256317 -409.98085 0 335700 -409.9809 -409.9809 0.70793651 0.55777939 0.92946865 0.6365615 -409.9809 0 335800 -409.9809 -409.9809 0.21705659 0.34148598 0.19896113 0.11072266 -409.9809 0 335900 -409.9809 -409.9809 0.79950515 1.6376671 -0.093000669 0.85384901 -409.9809 0 336000 -409.9809 -409.9809 0.1124452 0.17037149 0.13417879 0.032785329 -409.9809 0 336100 -409.9809 -409.9809 0.014494818 0.011189511 0.031608707 0.00068623509 -409.9809 0 336200 -409.9809 -409.9809 0.0034117536 -0.00034448533 0.0055357527 0.0050439935 -409.9809 0 336300 -409.9809 -409.9809 -8.3950608e-08 -3.1246167e-07 1.759397e-09 5.8850447e-08 -409.9809 0 336400 -409.9809 -409.9809 2.1839327e-08 2.6613317e-08 1.8769283e-08 2.0135381e-08 -409.9809 0 336430 -409.9809 -409.9809 -2.6518477e-09 -6.0193444e-09 -6.8355773e-09 4.8993786e-09 -409.9809 0 Loop time of 0.713174 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976923349 -409.98089757 -409.98089757 Force two-norm initial, final = 0.772231 9.61758e-12 Force max component initial, final = 0.730587 5.85456e-12 Final line search alpha, max atom move = 1 5.85456e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57028 | 0.57028 | 0.57028 | 0.0 | 79.96 Neigh | 0.035579 | 0.035579 | 0.035579 | 0.0 | 4.99 Comm | 0.026062 | 0.026062 | 0.026062 | 0.0 | 3.65 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.14 Other | | 0.08 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336430 -410.0585 -410.0585 -237.54089 220.20819 16.764475 -949.59534 -410.0585 0 336500 -410.0627 -410.0627 6.5492873 -1.3501095 32.4904 -11.492429 -410.0627 0 336600 -410.06277 -410.06277 2.3590292 2.2344164 -8.7275666 13.570238 -410.06277 0 336700 -410.06277 -410.06277 1.874526 3.1358925 1.9478034 0.53988216 -410.06277 0 336800 -410.06277 -410.06277 -0.13294842 -0.13005477 -0.064572505 -0.204218 -410.06277 0 336900 -410.06277 -410.06277 -0.0051357662 -0.0045951491 -0.0052405741 -0.0055715754 -410.06277 0 337000 -410.06277 -410.06277 -0.00026242353 -0.00031479216 7.3267885e-05 -0.00054574633 -410.06277 0 337100 -410.06277 -410.06277 -1.2722101e-07 1.1469995e-07 -3.3865509e-08 -4.6249747e-07 -410.06277 0 337175 -410.06277 -410.06277 1.891245e-08 -4.6176378e-08 1.1280983e-07 -9.8960982e-09 -410.06277 0 Loop time of 0.578991 on 1 procs for 745 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.058503737 -410.062769299 -410.062769299 Force two-norm initial, final = 0.868125 1.97816e-10 Force max component initial, final = 0.813293 9.65936e-11 Final line search alpha, max atom move = 1 9.65936e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4561 | 0.4561 | 0.4561 | 0.0 | 78.77 Neigh | 0.036679 | 0.036679 | 0.036679 | 0.0 | 6.34 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 3.71 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.14 Other | | 0.06382 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 87 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337175 -410.14485 -410.14485 -260.42411 190.85806 -35.733702 -936.3967 -410.14485 0 337200 -410.14893 -410.14893 17.389559 36.490777 -21.677459 37.35536 -410.14893 0 337300 -410.1492 -410.1492 -2.8429394 15.528056 -21.136957 -2.919917 -410.1492 0 337400 -410.1492 -410.1492 -0.79268627 -0.90510828 -1.7346688 0.26171832 -410.1492 0 337500 -410.1492 -410.1492 0.050008095 -0.29932835 0.08522785 0.36412478 -410.1492 0 337600 -410.1492 -410.1492 0.031933483 0.025263736 0.034429844 0.03610687 -410.1492 0 337700 -410.1492 -410.1492 -7.956377e-05 -0.00025355026 -1.5885927e-05 3.0744873e-05 -410.1492 0 337800 -410.1492 -410.1492 -4.6077528e-08 2.4327846e-05 2.795861e-06 -2.7261939e-05 -410.1492 0 337900 -410.1492 -410.1492 -3.9645691e-07 -4.2192163e-07 -3.3019656e-07 -4.3725253e-07 -410.1492 0 337944 -410.1492 -410.1492 5.4075856e-08 7.3911846e-08 8.7813522e-08 5.0220106e-10 -410.1492 0 Loop time of 0.586179 on 1 procs for 769 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.144850293 -410.149200686 -410.149200686 Force two-norm initial, final = 0.855964 1.44993e-10 Force max component initial, final = 0.801786 7.51743e-11 Final line search alpha, max atom move = 1 7.51743e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46429 | 0.46429 | 0.46429 | 0.0 | 79.21 Neigh | 0.033134 | 0.033134 | 0.033134 | 0.0 | 5.65 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 3.87 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.15 Other | | 0.06509 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337944 -410.22952 -410.22952 -250.2498 167.98309 -17.352133 -901.38037 -410.22952 0 338000 -410.23354 -410.23354 47.491037 54.039713 32.834839 55.598559 -410.23354 0 338100 -410.23364 -410.23364 -1.9078438 -2.5742745 -0.13577219 -3.0134847 -410.23364 0 338200 -410.23364 -410.23364 -2.1209623 -4.0541808 -2.82211 0.51340369 -410.23364 0 338300 -410.23364 -410.23364 1.7605654 1.5386118 0.57815664 3.1649278 -410.23364 0 338362 -410.23364 -410.23364 0.028084606 -0.017804062 0.10125528 0.0008026005 -410.23364 0 Loop time of 0.339176 on 1 procs for 418 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229517674 -410.233642939 -410.233642939 Force two-norm initial, final = 0.821863 9.14914e-05 Force max component initial, final = 0.771609 8.666e-05 Final line search alpha, max atom move = 1 8.666e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26017 | 0.26017 | 0.26017 | 0.0 | 76.71 Neigh | 0.028661 | 0.028661 | 0.028661 | 0.0 | 8.45 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 3.77 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.14 Other | | 0.03698 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338362 -410.30664 -410.30664 -180.6025 157.92908 10.628604 -710.36519 -410.30664 0 338400 -410.30967 -410.30967 25.172248 15.852368 24.146148 35.518227 -410.30967 0 338500 -410.30986 -410.30986 1.7418721 2.3117345 -2.2603464 5.1742282 -410.30986 0 338600 -410.30986 -410.30986 0.02277106 -0.71339166 0.78261158 -0.0009067483 -410.30986 0 338700 -410.30986 -410.30986 0.010444893 -0.0032341304 0.0096020484 0.024966762 -410.30986 0 338800 -410.30986 -410.30986 5.7910839e-06 0.00013914112 -0.00025875421 0.00013698633 -410.30986 0 338900 -410.30986 -410.30986 -3.7245798e-08 -8.8244591e-07 -1.3104452e-08 7.8381297e-07 -410.30986 0 338966 -410.30986 -410.30986 -2.3406277e-08 1.3551192e-09 -5.6802303e-08 -1.4771646e-08 -410.30986 0 Loop time of 0.473852 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.306638241 -410.309861188 -410.309861188 Force two-norm initial, final = 0.658666 5.07617e-11 Force max component initial, final = 0.607952 4.86036e-11 Final line search alpha, max atom move = 1 4.86036e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3799 | 0.3799 | 0.3799 | 0.0 | 80.17 Neigh | 0.02165 | 0.02165 | 0.02165 | 0.0 | 4.57 Comm | 0.017269 | 0.017269 | 0.017269 | 0.0 | 3.64 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.15 Other | | 0.05419 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338966 -410.36975 -410.36975 -169.08903 89.00842 -13.05864 -583.21686 -410.36975 0 339000 -410.37165 -410.37165 -10.580853 -30.880743 -13.827658 12.965841 -410.37165 0 339100 -410.37177 -410.37177 0.89642959 -8.1252321 2.3097269 8.504794 -410.37177 0 339200 -410.37177 -410.37177 -1.0480054 -5.5119179 3.5852893 -1.2173875 -410.37177 0 339300 -410.37177 -410.37177 1.1631486 0.40350478 1.3777248 1.7082161 -410.37177 0 339400 -410.37177 -410.37177 0.35432405 0.28544461 0.51629813 0.26122942 -410.37177 0 339500 -410.37177 -410.37177 0.00021052356 -0.0097431827 0.0034169055 0.0069578479 -410.37177 0 339600 -410.37177 -410.37177 -0.0050055092 -0.0024735096 -0.0052134426 -0.0073295753 -410.37177 0 339700 -410.37177 -410.37177 1.0457516e-06 7.2055642e-07 1.1147795e-06 1.3019188e-06 -410.37177 0 339800 -410.37177 -410.37177 -1.8825367e-08 -1.7688439e-08 -2.3385398e-08 -1.5402264e-08 -410.37177 0 339871 -410.37177 -410.37177 -7.1948111e-09 -1.2356301e-08 -3.221334e-09 -6.0067986e-09 -410.37177 0 Loop time of 0.710964 on 1 procs for 905 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36975291 -410.371772833 -410.371772833 Force two-norm initial, final = 0.535539 1.3591e-11 Force max component initial, final = 0.499033 1.05695e-11 Final line search alpha, max atom move = 1 1.05695e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57728 | 0.57728 | 0.57728 | 0.0 | 81.20 Neigh | 0.02349 | 0.02349 | 0.02349 | 0.0 | 3.30 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 3.61 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.15 Other | | 0.0833 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339871 -410.41296 -410.41296 -126.54218 -14.405534 5.9324902 -371.1535 -410.41296 0 339900 -410.41381 -410.41381 19.082131 4.8561173 43.395338 8.9949378 -410.41381 0 340000 -410.41386 -410.41386 -1.5479327 -3.2967809 -5.7800028 4.4329857 -410.41386 0 340100 -410.41386 -410.41386 -0.031147656 -0.62273296 -0.025895356 0.55518535 -410.41386 0 340200 -410.41386 -410.41386 -0.013292676 -0.019794738 0.0052956347 -0.025378924 -410.41386 0 340300 -410.41386 -410.41386 -1.7870532e-05 -0.00035872471 0.00039905714 -9.3944028e-05 -410.41386 0 340400 -410.41386 -410.41386 4.1196449e-08 6.650086e-08 4.8801643e-08 8.2868447e-09 -410.41386 0 340500 -410.41386 -410.41386 2.4011006e-09 8.4907527e-10 2.0213405e-09 4.332886e-09 -410.41386 0 340600 -410.41386 -410.41386 2.2706236e-09 2.8254381e-10 3.5729427e-09 2.9563843e-09 -410.41386 0 340682 -410.41386 -410.41386 -5.8199986e-10 -2.0566007e-09 -1.2132196e-10 4.3192305e-10 -410.41386 0 Loop time of 0.625514 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412955879 -410.413858561 -410.413858561 Force two-norm initial, final = 0.34048 2.26998e-12 Force max component initial, final = 0.317536 1.75921e-12 Final line search alpha, max atom move = 1 1.75921e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50513 | 0.50513 | 0.50513 | 0.0 | 80.75 Neigh | 0.024626 | 0.024626 | 0.024626 | 0.0 | 3.94 Comm | 0.022623 | 0.022623 | 0.022623 | 0.0 | 3.62 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.15 Other | | 0.07203 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340682 -410.43259 -410.43259 -80.809872 -129.72122 91.233562 -203.94196 -410.43259 0 340700 -410.43281 -410.43281 -2.4472483 -1.7565477 -0.68751728 -4.8976799 -410.43281 0 340800 -410.43284 -410.43284 -4.2432951 -3.6675348 0.58188421 -9.6442347 -410.43284 0 340900 -410.43284 -410.43284 -0.17821752 -0.07148177 -0.21142948 -0.25174131 -410.43284 0 341000 -410.43284 -410.43284 -0.12147443 -0.39574401 0.11551134 -0.084190635 -410.43284 0 341100 -410.43284 -410.43284 -0.016124332 -0.064202995 0.01228689 0.0035431089 -410.43284 0 341200 -410.43284 -410.43284 -9.0342358e-05 -7.4022862e-05 6.6671718e-06 -0.00020367138 -410.43284 0 341300 -410.43284 -410.43284 1.0712755e-08 5.1616434e-07 3.3172855e-07 -8.1575462e-07 -410.43284 0 341400 -410.43284 -410.43284 1.9756139e-09 -2.2721448e-08 -1.1824108e-08 4.0472397e-08 -410.43284 0 341402 -410.43284 -410.43284 1.0996752e-07 1.928477e-07 1.4492288e-08 1.2256257e-07 -410.43284 0 Loop time of 0.535315 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432591038 -410.432841425 -410.432841425 Force two-norm initial, final = 0.22903 1.97421e-10 Force max component initial, final = 0.174462 1.64972e-10 Final line search alpha, max atom move = 1 1.64972e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43962 | 0.43962 | 0.43962 | 0.0 | 82.12 Neigh | 0.013245 | 0.013245 | 0.013245 | 0.0 | 2.47 Comm | 0.019142 | 0.019142 | 0.019142 | 0.0 | 3.58 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.15 Other | | 0.06234 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341402 -410.42691 -410.42691 14.83949 -180.66871 152.74443 72.442757 -410.42691 0 341500 -410.42699 -410.42699 3.9876918 3.9513492 3.2786462 4.73308 -410.42699 0 341600 -410.42699 -410.42699 0.32267174 0.10803812 0.51450974 0.34546736 -410.42699 0 341700 -410.42699 -410.42699 -0.098884893 -0.064010501 -0.13426289 -0.098381291 -410.42699 0 341800 -410.42699 -410.42699 -0.0002392644 -0.0001657763 -0.00023280605 -0.00031921086 -410.42699 0 341809 -410.42699 -410.42699 1.5659424e-06 -1.1848615e-05 -4.9075872e-05 6.5622314e-05 -410.42699 0 Loop time of 0.307954 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426913955 -410.4269906 -410.4269906 Force two-norm initial, final = 0.213669 8.23493e-08 Force max component initial, final = 0.154544 5.61316e-08 Final line search alpha, max atom move = 1 5.61316e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25454 | 0.25454 | 0.25454 | 0.0 | 82.66 Neigh | 0.0051343 | 0.0051343 | 0.0051343 | 0.0 | 1.67 Comm | 0.011004 | 0.011004 | 0.011004 | 0.0 | 3.57 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.15 Other | | 0.03674 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 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 = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341809 -410.39877 -410.39877 35.034966 -258.12066 156.13385 207.09171 -410.39877 0 341900 -410.39914 -410.39914 -1.9119326 -4.3031071 0.77150135 -2.2041922 -410.39914 0 342000 -410.39915 -410.39915 -0.62903829 0.54196913 -0.14099659 -2.2880874 -410.39915 0 342100 -410.39915 -410.39915 -0.94520004 -1.2224917 -0.76680209 -0.84630637 -410.39915 0 342200 -410.39915 -410.39915 -0.7999969 -0.82608805 -0.61564475 -0.95825791 -410.39915 0 342300 -410.39915 -410.39915 0.00025874608 -0.0012509378 0.00085092966 0.0011762464 -410.39915 0 342400 -410.39915 -410.39915 0.00010121137 -0.00026236722 0.00029107065 0.00027493068 -410.39915 0 342412 -410.39915 -410.39915 2.6136907e-06 1.1616533e-05 -1.1437222e-05 7.6617609e-06 -410.39915 0 Loop time of 0.476387 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398768009 -410.399145632 -410.399145632 Force two-norm initial, final = 0.323243 4.71197e-08 Force max component initial, final = 0.220798 9.9394e-09 Final line search alpha, max atom move = 1 9.9394e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 81.35 Neigh | 0.015632 | 0.015632 | 0.015632 | 0.0 | 3.28 Comm | 0.017047 | 0.017047 | 0.017047 | 0.0 | 3.58 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.15 Other | | 0.05535 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342412 -410.3538 -410.3538 94.047783 -299.28846 176.16112 405.27069 -410.3538 0 342500 -410.35499 -410.35499 -7.7255481 -11.603054 -27.828117 16.254526 -410.35499 0 342600 -410.355 -410.355 0.64617661 0.27413145 0.21436886 1.4500295 -410.355 0 342700 -410.355 -410.355 -0.039768565 0.015717126 0.031461374 -0.1664842 -410.355 0 342800 -410.355 -410.355 0.000279039 0.00049119759 -0.00069543604 0.0010413555 -410.355 0 342900 -410.355 -410.355 2.0497559e-07 -4.6505098e-06 -1.9608119e-06 7.2262484e-06 -410.355 0 343000 -410.355 -410.355 1.0933306e-10 -2.3253751e-08 2.8840317e-08 -5.2585671e-09 -410.355 0 343034 -410.355 -410.355 3.9202216e-09 3.8935308e-09 2.7789395e-09 5.0881946e-09 -410.355 0 Loop time of 0.486645 on 1 procs for 622 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353797648 -410.355001163 -410.355001163 Force two-norm initial, final = 0.475655 6.81399e-12 Force max component initial, final = 0.346681 4.35202e-12 Final line search alpha, max atom move = 1 4.35202e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3884 | 0.3884 | 0.3884 | 0.0 | 79.81 Neigh | 0.024763 | 0.024763 | 0.024763 | 0.0 | 5.09 Comm | 0.017546 | 0.017546 | 0.017546 | 0.0 | 3.61 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.16 Other | | 0.05503 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343034 -410.31051 -410.31051 93.156666 10.081644 -109.2631 378.65146 -410.31051 0 343100 -410.31139 -410.31139 -1.4884768 9.1714096 5.8606346 -19.497475 -410.31139 0 343200 -410.31141 -410.31141 -1.2970927 -2.8853698 -1.4253193 0.41941094 -410.31141 0 343300 -410.31141 -410.31141 -0.060839802 -0.028621448 -0.12650825 -0.027389706 -410.31141 0 343400 -410.31141 -410.31141 -0.097180561 -0.21726926 -0.070446257 -0.0038261633 -410.31141 0 343500 -410.31141 -410.31141 -0.0019393332 0.0061953044 -0.010638689 -0.0013746152 -410.31141 0 343600 -410.31141 -410.31141 -0.00039770283 -0.00068266427 -0.00013626667 -0.00037417756 -410.31141 0 343700 -410.31141 -410.31141 -1.1580062e-05 1.9323066e-05 -9.920162e-06 -4.4143089e-05 -410.31141 0 343708 -410.31141 -410.31141 -3.148007e-06 5.9092391e-07 -4.7970574e-06 -5.2378874e-06 -410.31141 0 Loop time of 0.543584 on 1 procs for 674 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3105081 -410.311408297 -410.311408297 Force two-norm initial, final = 0.359649 7.88083e-09 Force max component initial, final = 0.323947 4.4807e-09 Final line search alpha, max atom move = 1 4.4807e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43806 | 0.43806 | 0.43806 | 0.0 | 80.59 Neigh | 0.02124 | 0.02124 | 0.02124 | 0.0 | 3.91 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 3.68 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.17 Other | | 0.06321 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343708 -410.24945 -410.24945 188.83633 -290.21194 171.41258 685.30835 -410.24945 0 343800 -410.25168 -410.25168 0.95767229 2.0753008 5.3610307 -4.5633146 -410.25168 0 343900 -410.25169 -410.25169 1.2481051 1.786 0.54525149 1.4130637 -410.25169 0 344000 -410.25169 -410.25169 0.15454318 0.10892039 0.27480658 0.07990258 -410.25169 0 344100 -410.25169 -410.25169 0.010850148 -0.20691154 -0.17905165 0.41851363 -410.25169 0 344200 -410.25169 -410.25169 -0.0013622598 -0.0025844806 0.00073710771 -0.0022394063 -410.25169 0 344300 -410.25169 -410.25169 -4.8720219e-07 4.5796336e-06 -6.7057556e-06 6.6451542e-07 -410.25169 0 344400 -410.25169 -410.25169 1.0099179e-07 1.0613501e-07 1.0437342e-07 9.246694e-08 -410.25169 0 344500 -410.25169 -410.25169 -4.3066195e-09 -9.8063196e-09 4.1548505e-10 -3.529024e-09 -410.25169 0 344561 -410.25169 -410.25169 5.1808526e-09 1.1250653e-08 3.8345623e-09 4.573425e-10 -410.25169 0 Loop time of 0.651387 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249445788 -410.25168637 -410.25168637 Force two-norm initial, final = 0.680144 1.20921e-11 Force max component initial, final = 0.586345 9.63017e-12 Final line search alpha, max atom move = 1 9.63017e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52509 | 0.52509 | 0.52509 | 0.0 | 80.61 Neigh | 0.028584 | 0.028584 | 0.028584 | 0.0 | 4.39 Comm | 0.023366 | 0.023366 | 0.023366 | 0.0 | 3.59 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.14 Other | | 0.07327 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344561 -410.18743 -410.18743 195.72476 -284.5506 162.48952 709.23535 -410.18743 0 344600 -410.18967 -410.18967 17.343022 28.450304 13.055964 10.522799 -410.18967 0 344700 -410.18978 -410.18978 -2.0044447 -9.9711562 -1.6234073 5.5812292 -410.18978 0 344800 -410.18979 -410.18979 -0.32024631 -0.25825583 0.12205464 -0.82453775 -410.18979 0 344900 -410.18979 -410.18979 0.060128074 0.075456187 0.07432305 0.030604983 -410.18979 0 344931 -410.18979 -410.18979 -0.0099945463 -0.011894031 -0.014592314 -0.0034972939 -410.18979 0 Loop time of 0.292254 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187427513 -410.189786558 -410.189786558 Force two-norm initial, final = 0.696303 2.47852e-05 Force max component initial, final = 0.606912 1.24879e-05 Final line search alpha, max atom move = 1 1.24879e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2289 | 0.2289 | 0.2289 | 0.0 | 78.32 Neigh | 0.019708 | 0.019708 | 0.019708 | 0.0 | 6.74 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 3.72 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.14 Other | | 0.03228 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344931 -410.12856 -410.12856 189.4228 -259.62047 146.68925 681.19964 -410.12856 0 345000 -410.13068 -410.13068 -5.2974436 -9.2142293 -8.4481033 1.7700019 -410.13068 0 345100 -410.13069 -410.13069 -1.600279 -4.5967376 -0.76148885 0.55738959 -410.13069 0 345200 -410.13069 -410.13069 0.014067193 0.01586913 0.0097346456 0.016597804 -410.13069 0 345300 -410.13069 -410.13069 0.00030771479 -1.5106272e-05 0.00060417815 0.00033407248 -410.13069 0 345400 -410.13069 -410.13069 -8.3305901e-11 2.2518614e-10 -6.9094694e-09 6.4343656e-09 -410.13069 0 345500 -410.13069 -410.13069 -1.5680605e-09 -2.8381154e-09 -7.070099e-10 -1.1590561e-09 -410.13069 0 345555 -410.13069 -410.13069 -1.3810052e-09 3.3973439e-09 1.4714917e-10 -7.6875086e-09 -410.13069 0 Loop time of 0.480545 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.128559466 -410.130693784 -410.130693784 Force two-norm initial, final = 0.662784 7.32555e-12 Force max component initial, final = 0.583019 6.57861e-12 Final line search alpha, max atom move = 1 6.57861e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38989 | 0.38989 | 0.38989 | 0.0 | 81.13 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 3.72 Comm | 0.017327 | 0.017327 | 0.017327 | 0.0 | 3.61 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.14 Other | | 0.05467 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 45 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345555 -410.07691 -410.07691 189.9362 -181.67179 132.72651 618.75388 -410.07691 0 345600 -410.07862 -410.07862 -19.568647 -14.734288 -119.51135 75.539691 -410.07862 0 345700 -410.07868 -410.07868 -2.2900652 -3.158662 -1.2634343 -2.4480994 -410.07868 0 345800 -410.07868 -410.07868 0.0085560668 -0.042108975 -0.092780414 0.16055759 -410.07868 0 345900 -410.07868 -410.07868 0.064908705 0.1359238 0.027669994 0.031132323 -410.07868 0 346000 -410.07868 -410.07868 -2.1446769e-06 1.1021208e-05 1.3482195e-05 -3.0937433e-05 -410.07868 0 346100 -410.07868 -410.07868 -9.3895245e-09 -8.2528349e-08 -3.1262808e-08 8.5622583e-08 -410.07868 0 346184 -410.07868 -410.07868 -1.0961439e-09 -2.8957624e-09 -1.5259239e-09 1.1332546e-09 -410.07868 0 Loop time of 0.493736 on 1 procs for 629 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.076908509 -410.078676994 -410.078676994 Force two-norm initial, final = 0.587644 3.27766e-12 Force max component initial, final = 0.529662 2.47959e-12 Final line search alpha, max atom move = 1 2.47959e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39244 | 0.39244 | 0.39244 | 0.0 | 79.48 Neigh | 0.027277 | 0.027277 | 0.027277 | 0.0 | 5.52 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 3.63 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.14 Other | | 0.05527 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346184 -410.03572 -410.03572 136.41848 -182.90542 97.118435 495.04243 -410.03572 0 346200 -410.03668 -410.03668 5.369641 5.0618359 4.1437475 6.9033395 -410.03668 0 346300 -410.03682 -410.03682 -1.7213698 -4.704104 1.8785874 -2.3385928 -410.03682 0 346400 -410.03682 -410.03682 -2.5963578 -2.1349282 -3.4481173 -2.206028 -410.03682 0 346500 -410.03682 -410.03682 -0.00066867041 -0.00055178294 -0.0011247444 -0.00032948395 -410.03682 0 346600 -410.03682 -410.03682 -3.4275967e-06 -1.9628129e-06 -1.7306587e-06 -6.5893183e-06 -410.03682 0 346700 -410.03682 -410.03682 1.1960041e-09 2.1593292e-09 1.786397e-09 -3.5771375e-10 -410.03682 0 346753 -410.03682 -410.03682 -1.7842779e-09 -2.863744e-09 7.3628596e-11 -2.5627184e-09 -410.03682 0 Loop time of 0.453196 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.03571626 -410.036821487 -410.036821487 Force two-norm initial, final = 0.477995 3.59296e-12 Force max component initial, final = 0.423842 2.45251e-12 Final line search alpha, max atom move = 1 2.45251e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36378 | 0.36378 | 0.36378 | 0.0 | 80.27 Neigh | 0.020861 | 0.020861 | 0.020861 | 0.0 | 4.60 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 3.63 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.15 Other | | 0.05128 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346753 -410.00491 -410.00491 102.79607 -127.58885 69.707792 366.26925 -410.00491 0 346800 -410.00549 -410.00549 -5.993148 -34.406116 6.6956486 9.7310233 -410.00549 0 346900 -410.00551 -410.00551 0.1551228 0.57211444 0.86959081 -0.97633684 -410.00551 0 347000 -410.00551 -410.00551 0.26077355 0.022272006 0.74459187 0.015456771 -410.00551 0 347100 -410.00551 -410.00551 0.087989598 -0.069384843 0.21408867 0.11926497 -410.00551 0 347200 -410.00551 -410.00551 -0.060948715 -0.05481435 -0.054989929 -0.073041865 -410.00551 0 347227 -410.00551 -410.00551 0.026871763 0.046351804 0.011199927 0.023063559 -410.00551 0 Loop time of 0.36753 on 1 procs for 474 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.004908145 -410.005511921 -410.005511921 Force two-norm initial, final = 0.351083 4.79646e-05 Force max component initial, final = 0.31363 3.96977e-05 Final line search alpha, max atom move = 1 3.96977e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29477 | 0.29477 | 0.29477 | 0.0 | 80.20 Neigh | 0.017213 | 0.017213 | 0.017213 | 0.0 | 4.68 Comm | 0.013224 | 0.013224 | 0.013224 | 0.0 | 3.60 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.14 Other | | 0.0417 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347227 -409.98577 -409.98577 86.895178 -19.505908 42.767211 237.42423 -409.98577 0 347300 -409.98601 -409.98601 3.2635767 0.71125846 3.9272696 5.1522021 -409.98601 0 347400 -409.98602 -409.98602 -0.089533431 0.23642357 -0.12924539 -0.37577847 -409.98602 0 347500 -409.98602 -409.98602 -0.19955681 -0.14237167 -0.40489823 -0.051400541 -409.98602 0 347600 -409.98602 -409.98602 0.00040167423 0.011637177 -0.010570726 0.00013857211 -409.98602 0 347700 -409.98602 -409.98602 -8.4736635e-07 -1.1968072e-06 9.5977288e-08 -1.4412691e-06 -409.98602 0 347800 -409.98602 -409.98602 1.8836178e-10 1.046134e-08 2.1141632e-09 -1.2010418e-08 -409.98602 0 347827 -409.98602 -409.98602 -3.2045528e-08 -4.6734616e-08 -5.8778241e-08 9.3762739e-09 -409.98602 0 Loop time of 0.453359 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.985766981 -409.986017001 -409.986017001 Force two-norm initial, final = 0.21637 6.6722e-11 Force max component initial, final = 0.203322 5.03394e-11 Final line search alpha, max atom move = 1 5.03394e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37253 | 0.37253 | 0.37253 | 0.0 | 82.17 Neigh | 0.012296 | 0.012296 | 0.012296 | 0.0 | 2.71 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 3.50 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.15 Other | | 0.05189 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347827 -409.97975 -409.97975 38.438883 28.282683 12.217032 74.816934 -409.97975 0 347900 -409.9798 -409.9798 0.165542 -1.0279052 -0.57888525 2.1034165 -409.9798 0 348000 -409.9798 -409.9798 -0.32136051 -0.11434546 -0.79420465 -0.05553142 -409.9798 0 348100 -409.9798 -409.9798 0.089250004 0.19709696 -0.069867884 0.14052093 -409.9798 0 348200 -409.9798 -409.9798 0.024009692 0.020715963 0.02248083 0.028832282 -409.9798 0 348300 -409.9798 -409.9798 -0.0016041914 -0.0016098547 -0.0017415854 -0.0014611341 -409.9798 0 348324 -409.9798 -409.9798 -0.00014067945 -0.00027244821 -0.00010633425 -4.3255888e-05 -409.9798 0 Loop time of 0.372895 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.979752172 -409.979796216 -409.979796216 Force two-norm initial, final = 0.0739486 2.82452e-07 Force max component initial, final = 0.0640755 2.33337e-07 Final line search alpha, max atom move = 1 2.33337e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30818 | 0.30818 | 0.30818 | 0.0 | 82.64 Neigh | 0.0085433 | 0.0085433 | 0.0085433 | 0.0 | 2.29 Comm | 0.012937 | 0.012937 | 0.012937 | 0.0 | 3.47 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.14 Other | | 0.04262 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348324 -409.98661 -409.98661 5.3147814 -2.8477159 1.3714082 17.420652 -409.98661 0 348400 -409.98664 -409.98664 -0.94632777 -0.6492451 -1.6044482 -0.58529005 -409.98664 0 348500 -409.98664 -409.98664 0.01382691 -0.08677086 -0.075697208 0.2039488 -409.98664 0 348600 -409.98664 -409.98664 -0.0047180163 -0.026204005 0.0085030094 0.0035469467 -409.98664 0 348700 -409.98664 -409.98664 -7.3186311e-06 2.1065098e-05 1.5863147e-05 -5.8884138e-05 -409.98664 0 348800 -409.98664 -409.98664 2.6886292e-06 3.9016017e-06 4.136353e-06 2.7932756e-08 -409.98664 0 348900 -409.98664 -409.98664 -3.7745221e-10 -2.9654326e-09 1.4381352e-08 -1.2548276e-08 -409.98664 0 348990 -409.98664 -409.98664 3.342311e-09 5.2654294e-09 9.8659414e-09 -5.1044379e-09 -409.98664 0 Loop time of 0.483358 on 1 procs for 666 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.986614497 -409.986637916 -409.986637916 Force two-norm initial, final = 0.0273299 1.12052e-11 Force max component initial, final = 0.0149201 8.4498e-12 Final line search alpha, max atom move = 1 8.4498e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40585 | 0.40585 | 0.40585 | 0.0 | 83.97 Neigh | 0.004204 | 0.004204 | 0.004204 | 0.0 | 0.87 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 3.46 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.15 Other | | 0.05576 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348990 -410.00685 -410.00685 -43.053472 42.742685 -28.402896 -143.5002 -410.00685 0 349000 -410.00703 -410.00703 59.72791 89.013967 33.532159 56.637603 -410.00703 0 349100 -410.00707 -410.00707 -4.030731 -4.7993802 -4.1581386 -3.1346743 -410.00707 0 349200 -410.00707 -410.00707 1.5867199 0.93925289 2.399654 1.4212527 -410.00707 0 349300 -410.00707 -410.00707 0.17496546 0.44306659 0.13076284 -0.048933041 -410.00707 0 349400 -410.00707 -410.00707 -0.97378241 -1.5817108 -1.274092 -0.065544359 -410.00707 0 349500 -410.00707 -410.00707 0.073514556 -0.02956474 0.049912133 0.20019627 -410.00707 0 349600 -410.00707 -410.00707 -0.00015863059 0.00046907586 0.000240905 -0.0011858726 -410.00707 0 349700 -410.00707 -410.00707 5.870973e-05 7.9178479e-05 8.0402163e-05 1.6548549e-05 -410.00707 0 349800 -410.00707 -410.00707 2.8346141e-08 7.8501794e-08 4.6743662e-08 -4.0207034e-08 -410.00707 0 349900 -410.00707 -410.00707 -3.8150671e-09 -2.4060538e-09 4.7160723e-09 -1.375522e-08 -410.00707 0 349925 -410.00707 -410.00707 -5.456577e-09 -7.6499116e-09 -1.7511935e-09 -6.9686259e-09 -410.00707 0 Loop time of 0.713122 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.006854944 -410.007071461 -410.007071461 Force two-norm initial, final = 0.143918 9.05529e-12 Force max component initial, final = 0.122902 6.55138e-12 Final line search alpha, max atom move = 1 6.55138e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58994 | 0.58994 | 0.58994 | 0.0 | 82.73 Neigh | 0.014729 | 0.014729 | 0.014729 | 0.0 | 2.07 Comm | 0.024996 | 0.024996 | 0.024996 | 0.0 | 3.51 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.14 Other | | 0.08221 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349925 -410.03847 -410.03847 -100.65853 133.61364 -70.903435 -364.68579 -410.03847 0 350000 -410.0391 -410.0391 -4.4050309 -4.5491415 -5.4780471 -3.1879042 -410.0391 0 350100 -410.03911 -410.03911 0.36351854 0.41224352 0.33407713 0.34423497 -410.03911 0 350200 -410.03911 -410.03911 -0.0039197701 -0.0024559885 -0.0060554164 -0.0032479056 -410.03911 0 350300 -410.03911 -410.03911 2.5510335e-06 1.9283529e-06 2.3323087e-06 3.3924391e-06 -410.03911 0 350400 -410.03911 -410.03911 5.2904421e-08 3.7170023e-08 -1.3102669e-08 1.3464591e-07 -410.03911 0 350485 -410.03911 -410.03911 -4.0542472e-09 -2.8514944e-08 3.0773727e-09 1.3274829e-08 -410.03911 0 Loop time of 0.449512 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.038469566 -410.039107782 -410.039107782 Force two-norm initial, final = 0.351821 2.7791e-11 Force max component initial, final = 0.312325 2.44159e-11 Final line search alpha, max atom move = 1 2.44159e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36559 | 0.36559 | 0.36559 | 0.0 | 81.33 Neigh | 0.015708 | 0.015708 | 0.015708 | 0.0 | 3.49 Comm | 0.015846 | 0.015846 | 0.015846 | 0.0 | 3.53 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.15 Other | | 0.05158 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350485 -410.08013 -410.08013 -152.71473 137.94295 -104.18389 -491.90324 -410.08013 0 350500 -410.08117 -410.08117 113.04076 25.965423 64.553434 248.60341 -410.08117 0 350600 -410.08132 -410.08132 4.9359558 5.4411187 6.6064634 2.7602852 -410.08132 0 350700 -410.08132 -410.08132 2.2117576 1.1873366 1.7863529 3.6615833 -410.08132 0 350800 -410.08132 -410.08132 -0.14353127 -0.14746296 -0.22315739 -0.059973456 -410.08132 0 350827 -410.08132 -410.08132 0.078849477 0.057458095 0.16067134 0.018418992 -410.08132 0 Loop time of 0.273136 on 1 procs for 342 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.080132349 -410.081319098 -410.081319098 Force two-norm initial, final = 0.465596 0.000172432 Force max component initial, final = 0.421235 0.000137575 Final line search alpha, max atom move = 1 0.000137575 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21313 | 0.21313 | 0.21313 | 0.0 | 78.03 Neigh | 0.020238 | 0.020238 | 0.020238 | 0.0 | 7.41 Comm | 0.010148 | 0.010148 | 0.010148 | 0.0 | 3.72 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.14 Other | | 0.02916 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350827 -410.13148 -410.13148 -177.94174 176.30554 -126.65093 -583.47981 -410.13148 0 350900 -410.13313 -410.13313 -5.3836873 13.026125 -30.226055 1.0488685 -410.13313 0 351000 -410.13316 -410.13316 2.4062997 5.7453082 3.7319845 -2.2583934 -410.13316 0 351100 -410.13316 -410.13316 0.063667593 -0.83777644 1.6531913 -0.62441212 -410.13316 0 351200 -410.13316 -410.13316 -0.00018665528 0.0042079834 0.0029848066 -0.0077527558 -410.13316 0 351300 -410.13316 -410.13316 4.257578e-06 2.0935115e-05 -2.8468701e-05 2.030632e-05 -410.13316 0 351400 -410.13316 -410.13316 -3.7970276e-07 6.4600708e-08 -7.4363529e-07 -4.6007369e-07 -410.13316 0 351500 -410.13316 -410.13316 2.7457465e-10 2.0494414e-09 -7.6469061e-09 6.4211886e-09 -410.13316 0 351600 -410.13316 -410.13316 1.0715855e-09 2.0243143e-09 5.9567258e-09 -4.7662836e-09 -410.13316 0 351663 -410.13316 -410.13316 3.3740719e-09 5.3578167e-09 -5.212744e-10 5.2856735e-09 -410.13316 0 Loop time of 0.662813 on 1 procs for 836 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131478436 -410.133159477 -410.133159477 Force two-norm initial, final = 0.555806 6.81323e-12 Force max component initial, final = 0.499582 4.58593e-12 Final line search alpha, max atom move = 1 4.58593e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52906 | 0.52906 | 0.52906 | 0.0 | 79.82 Neigh | 0.034392 | 0.034392 | 0.034392 | 0.0 | 5.19 Comm | 0.02414 | 0.02414 | 0.02414 | 0.0 | 3.64 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.15 Other | | 0.07405 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351663 -410.18913 -410.18913 -174.88063 243.76541 -138.05208 -630.35521 -410.18913 0 351700 -410.19133 -410.19133 -6.590214 -11.904781 -8.4093673 0.54350652 -410.19133 0 351800 -410.19143 -410.19143 -2.7698818 -7.2867077 -5.7746056 4.7516678 -410.19143 0 351900 -410.19143 -410.19143 0.12462216 -0.76053089 0.31385851 0.82053887 -410.19143 0 352000 -410.19143 -410.19143 0.39926384 0.36748333 0.17231643 0.65799177 -410.19143 0 352100 -410.19143 -410.19143 0.20250531 0.11096575 0.80139243 -0.30484224 -410.19143 0 352200 -410.19143 -410.19143 -0.095453148 -0.14690391 0.14401852 -0.28347406 -410.19143 0 352300 -410.19143 -410.19143 0.011032654 -0.03912468 -0.14036217 0.21258481 -410.19143 0 352400 -410.19143 -410.19143 0.055356452 0.10465783 0.10333355 -0.041922027 -410.19143 0 352500 -410.19143 -410.19143 -0.00031230304 -0.0035398659 -0.0027825642 0.005385521 -410.19143 0 352600 -410.19143 -410.19143 -0.00015019258 -0.00010116467 -0.00015587853 -0.00019353454 -410.19143 0 352700 -410.19143 -410.19143 6.768107e-08 3.3119367e-07 2.7012426e-07 -3.9827471e-07 -410.19143 0 352800 -410.19143 -410.19143 2.6962103e-07 2.9159801e-07 3.5913371e-08 4.8135171e-07 -410.19143 0 352900 -410.19143 -410.19143 -7.449822e-09 -7.7909468e-09 -6.079776e-09 -8.4787431e-09 -410.19143 0 352998 -410.19143 -410.19143 7.0802222e-13 4.4354079e-10 -3.1630758e-10 -1.2510915e-10 -410.19143 0 Loop time of 1.00988 on 1 procs for 1335 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.18912732 -410.191433647 -410.191433647 Force two-norm initial, final = 0.615028 1.40354e-12 Force max component initial, final = 0.539628 3.79546e-13 Final line search alpha, max atom move = 1 3.79546e-13 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83725 | 0.83725 | 0.83725 | 0.0 | 82.91 Neigh | 0.01985 | 0.01985 | 0.01985 | 0.0 | 1.97 Comm | 0.035284 | 0.035284 | 0.035284 | 0.0 | 3.49 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.03 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.15 Other | | 0.1157 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352998 -410.25046 -410.25046 -182.65308 263.21121 -151.46509 -659.70537 -410.25046 0 353000 -410.25063 -410.25063 -72.447896 -116.97902 -117.70276 17.3381 -410.25063 0 353100 -410.25298 -410.25298 18.582428 2.351322 52.350985 1.0449758 -410.25298 0 353200 -410.25298 -410.25298 0.62965569 -0.23568821 2.1748765 -0.05022126 -410.25298 0 353300 -410.25299 -410.25299 1.1300478 0.58582616 0.26264146 2.5416757 -410.25299 0 353400 -410.25299 -410.25299 0.22336139 0.70797732 -0.017099028 -0.020794103 -410.25299 0 353500 -410.25299 -410.25299 -0.00025106948 -0.022069394 0.0073738797 0.013942306 -410.25299 0 353600 -410.25299 -410.25299 0.0001179978 0.00024840561 -5.3051358e-05 0.00015863916 -410.25299 0 353700 -410.25299 -410.25299 -2.0804242e-06 -2.0303973e-06 -2.0996511e-06 -2.1112242e-06 -410.25299 0 353800 -410.25299 -410.25299 -5.0096222e-09 -2.5256952e-09 -5.5645927e-09 -6.9385787e-09 -410.25299 0 353900 -410.25299 -410.25299 3.6247556e-09 3.8387115e-09 4.57488e-09 2.4606752e-09 -410.25299 0 353916 -410.25299 -410.25299 1.7526927e-09 1.7419446e-09 1.2884145e-09 2.2277191e-09 -410.25299 0 Loop time of 0.717851 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.250458133 -410.252985694 -410.252985694 Force two-norm initial, final = 0.647036 2.85925e-12 Force max component initial, final = 0.564642 1.90702e-12 Final line search alpha, max atom move = 1 1.90702e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58368 | 0.58368 | 0.58368 | 0.0 | 81.31 Neigh | 0.026562 | 0.026562 | 0.026562 | 0.0 | 3.70 Comm | 0.025529 | 0.025529 | 0.025529 | 0.0 | 3.56 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.14 Other | | 0.08089 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353916 -410.31043 -410.31043 -175.86334 266.78864 -157.66282 -636.71585 -410.31043 0 354000 -410.31248 -410.31248 -9.7634995 -12.249552 -7.17321 -9.8677363 -410.31248 0 354100 -410.31251 -410.31251 -1.4874664 -3.1203626 -1.3012317 -0.040804799 -410.31251 0 354200 -410.31251 -410.31251 0.28197426 0.19101907 0.34525487 0.30964884 -410.31251 0 354300 -410.31251 -410.31251 -0.00024838325 0.0026529855 0.00023138195 -0.0036295172 -410.31251 0 354400 -410.31251 -410.31251 2.6994334e-06 -8.029142e-05 -2.2976987e-05 0.00011136671 -410.31251 0 354500 -410.31251 -410.31251 1.2396071e-06 6.3799662e-07 -7.2743108e-07 3.8082558e-06 -410.31251 0 354544 -410.31251 -410.31251 -6.1637185e-08 -3.0206478e-08 -8.9836615e-08 -6.4868463e-08 -410.31251 0 Loop time of 0.496205 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310426622 -410.312507363 -410.312507363 Force two-norm initial, final = 0.630249 1.02788e-10 Force max component initial, final = 0.544857 7.68728e-11 Final line search alpha, max atom move = 1 7.68728e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39011 | 0.39011 | 0.39011 | 0.0 | 78.62 Neigh | 0.033257 | 0.033257 | 0.033257 | 0.0 | 6.70 Comm | 0.018146 | 0.018146 | 0.018146 | 0.0 | 3.66 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.14 Other | | 0.0539 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354544 -410.3613 -410.3613 -146.21217 250.59329 -153.38304 -535.84677 -410.3613 0 354600 -410.36279 -410.36279 -16.030924 -6.7077097 -17.504523 -23.880539 -410.36279 0 354700 -410.36281 -410.36281 -2.5484152 -1.3799103 -6.691387 0.42605158 -410.36281 0 354800 -410.36282 -410.36282 1.005779 2.8884595 0.097652212 0.031225357 -410.36282 0 354900 -410.36282 -410.36282 0.76553041 0.34676477 1.8800797 0.069746746 -410.36282 0 355000 -410.36282 -410.36282 0.0010005244 -0.0027544406 0.00083432209 0.0049216915 -410.36282 0 355052 -410.36282 -410.36282 -0.0011530117 -0.0018450819 -0.0016436228 2.9669717e-05 -410.36282 0 Loop time of 0.410183 on 1 procs for 508 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361298733 -410.362815596 -410.362815596 Force two-norm initial, final = 0.543391 2.39987e-06 Force max component initial, final = 0.458469 1.57802e-06 Final line search alpha, max atom move = 1 1.57802e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32721 | 0.32721 | 0.32721 | 0.0 | 79.77 Neigh | 0.021323 | 0.021323 | 0.021323 | 0.0 | 5.20 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 3.65 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.14 Other | | 0.046 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355052 -410.39655 -410.39655 -107.84747 207.34829 -146.14199 -384.74871 -410.39655 0 355100 -410.3973 -410.3973 -16.281281 -4.5859277 -7.4019749 -36.855942 -410.3973 0 355200 -410.39732 -410.39732 0.93123567 3.8930804 -0.20391067 -0.89546266 -410.39732 0 355300 -410.39732 -410.39732 0.27561747 0.47452653 -0.52957118 0.88189707 -410.39732 0 355400 -410.39732 -410.39732 -0.033859512 -0.41320552 0.1641949 0.14743208 -410.39732 0 355500 -410.39732 -410.39732 -0.039868858 -0.031760494 -0.045458544 -0.042387537 -410.39732 0 355600 -410.39732 -410.39732 -0.00015076414 -0.00016438802 -0.00043735228 0.00014944789 -410.39732 0 355700 -410.39732 -410.39732 -3.0795342e-06 5.1267692e-05 9.5997127e-06 -7.0106008e-05 -410.39732 0 355800 -410.39732 -410.39732 -2.0087208e-07 -4.3488041e-06 4.2138653e-06 -4.6767742e-07 -410.39732 0 355802 -410.39732 -410.39732 4.4253568e-06 4.3360293e-06 4.3134863e-06 4.6265549e-06 -410.39732 0 Loop time of 0.576141 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396551775 -410.397316538 -410.397316538 Force two-norm initial, final = 0.408151 6.59308e-09 Force max component initial, final = 0.329149 3.9584e-09 Final line search alpha, max atom move = 1 3.9584e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4758 | 0.4758 | 0.4758 | 0.0 | 82.58 Neigh | 0.013067 | 0.013067 | 0.013067 | 0.0 | 2.27 Comm | 0.020138 | 0.020138 | 0.020138 | 0.0 | 3.50 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.15 Other | | 0.06609 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355802 -410.41084 -410.41084 48.845961 214.60511 -34.590819 -33.476406 -410.41084 0 355900 -410.411 -410.411 2.6352546 2.6821829 2.3058359 2.917745 -410.411 0 356000 -410.411 -410.411 -0.97015611 -1.0355158 -3.6550882 1.7801356 -410.411 0 356100 -410.411 -410.411 -0.062673699 -0.10199455 -0.03133823 -0.054688321 -410.411 0 356200 -410.411 -410.411 0.0015230662 -0.033061382 0.02942132 0.0082092605 -410.411 0 356300 -410.411 -410.411 -4.0251923e-05 -5.2871805e-05 -5.1710645e-05 -1.6173318e-05 -410.411 0 356356 -410.411 -410.411 -2.8267966e-07 -7.3125608e-07 1.6623112e-08 -1.3340602e-07 -410.411 0 Loop time of 0.422187 on 1 procs for 554 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410841053 -410.4110007 -410.4110007 Force two-norm initial, final = 0.193264 6.37502e-10 Force max component initial, final = 0.183577 6.25454e-10 Final line search alpha, max atom move = 1 6.25454e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34537 | 0.34537 | 0.34537 | 0.0 | 81.80 Neigh | 0.013584 | 0.013584 | 0.013584 | 0.0 | 3.22 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 3.51 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.15 Other | | 0.04767 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356356 -410.40216 -410.40216 74.56054 117.38145 -17.675517 123.97568 -410.40216 0 356400 -410.40227 -410.40227 -4.6715805 -5.9314562 14.19511 -22.278395 -410.40227 0 356500 -410.40228 -410.40228 6.5009593 2.0816134 7.749022 9.6722425 -410.40228 0 356600 -410.40228 -410.40228 1.3280614 3.464835 -1.7890528 2.3084019 -410.40228 0 356700 -410.40228 -410.40228 0.40100286 1.2472435 0.20602472 -0.25025964 -410.40228 0 356800 -410.40228 -410.40228 0.14373074 0.32224974 0.34333788 -0.2343954 -410.40228 0 356900 -410.40228 -410.40228 0.086445608 0.069368218 0.025558434 0.16441017 -410.40228 0 356977 -410.40228 -410.40228 0.066174407 0.037925183 -0.051482335 0.21208037 -410.40228 0 Loop time of 0.471981 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402162061 -410.402283245 -410.402283245 Force two-norm initial, final = 0.151841 0.000201236 Force max component initial, final = 0.106054 0.000181425 Final line search alpha, max atom move = 1 0.000181425 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38995 | 0.38995 | 0.38995 | 0.0 | 82.62 Neigh | 0.011394 | 0.011394 | 0.011394 | 0.0 | 2.41 Comm | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.44 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.15 Other | | 0.0536 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356977 -410.36942 -410.36942 48.720204 -33.240573 -71.082695 250.48388 -410.36942 0 357000 -410.36994 -410.36994 -9.343713 -11.443467 -1.8062583 -14.781414 -410.36994 0 357100 -410.36998 -410.36998 -4.1557556 -7.7613715 -1.7443613 -2.9615341 -410.36998 0 357200 -410.36999 -410.36999 -0.28087666 -1.0093171 0.3944922 -0.22780508 -410.36999 0 357300 -410.36999 -410.36999 0.24407231 0.17353738 0.17694643 0.38173312 -410.36999 0 357400 -410.36999 -410.36999 -0.0037343452 -0.024254381 -0.01937093 0.032422276 -410.36999 0 357469 -410.36999 -410.36999 8.2456792e-06 -2.0728137e-05 -7.8040316e-05 0.00012350549 -410.36999 0 Loop time of 0.400515 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369421639 -410.369986085 -410.369986085 Force two-norm initial, final = 0.245568 3.82768e-07 Force max component initial, final = 0.214287 1.05649e-07 Final line search alpha, max atom move = 1 1.05649e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32246 | 0.32246 | 0.32246 | 0.0 | 80.51 Neigh | 0.017098 | 0.017098 | 0.017098 | 0.0 | 4.27 Comm | 0.014494 | 0.014494 | 0.014494 | 0.0 | 3.62 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.14 Other | | 0.04579 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357469 -410.31463 -410.31463 171.00346 -89.335145 -11.371857 613.71739 -410.31463 0 357500 -410.31638 -410.31638 -45.138787 -53.772204 -38.107477 -43.53668 -410.31638 0 357600 -410.31647 -410.31647 -2.19079 -3.9138262 -2.5068108 -0.15173293 -410.31647 0 357700 -410.31647 -410.31647 -1.6863883 -2.672873 -3.1704809 0.78418899 -410.31647 0 357800 -410.31647 -410.31647 -1.6435899 -2.2747575 -2.7391366 0.083124239 -410.31647 0 357900 -410.31647 -410.31647 -0.01119937 -0.0066694117 -0.0075462458 -0.019382451 -410.31647 0 358000 -410.31647 -410.31647 0.0020859894 0.0020423783 5.4627323e-05 0.0041609627 -410.31647 0 358100 -410.31647 -410.31647 -3.7497492e-06 -3.2415323e-06 -3.0412557e-06 -4.9664595e-06 -410.31647 0 358200 -410.31647 -410.31647 -1.3849608e-08 1.3287042e-07 -1.2444085e-07 -4.9978393e-08 -410.31647 0 358291 -410.31647 -410.31647 -1.7258426e-08 -2.2515936e-08 -7.2476339e-09 -2.2011709e-08 -410.31647 0 Loop time of 0.64588 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314632052 -410.316474937 -410.316474937 Force two-norm initial, final = 0.557703 3.07379e-11 Force max component initial, final = 0.525051 1.92687e-11 Final line search alpha, max atom move = 1 1.92687e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52622 | 0.52622 | 0.52622 | 0.0 | 81.47 Neigh | 0.022298 | 0.022298 | 0.022298 | 0.0 | 3.45 Comm | 0.022852 | 0.022852 | 0.022852 | 0.0 | 3.54 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.14 Other | | 0.07342 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358291 -410.24403 -410.24403 216.88882 -157.77229 19.465119 788.97361 -410.24403 0 358300 -410.24633 -410.24633 -223.7981 -497.83975 93.456756 -267.01132 -410.24633 0 358400 -410.24701 -410.24701 1.8103578 -5.7868656 -20.398695 31.616634 -410.24701 0 358500 -410.24702 -410.24702 0.11629194 -0.0042835192 -0.27069234 0.62385169 -410.24702 0 358600 -410.24703 -410.24703 0.057697659 0.21660635 -0.04598275 0.0024693784 -410.24703 0 358700 -410.24703 -410.24703 -0.086389822 0.070211231 -0.13977068 -0.18961002 -410.24703 0 358800 -410.24703 -410.24703 -0.00018697505 0.00016896863 -0.0012081179 0.00047822407 -410.24703 0 358900 -410.24703 -410.24703 -2.8804735e-07 1.4024528e-06 1.0332527e-06 -3.2998475e-06 -410.24703 0 359000 -410.24703 -410.24703 -1.5727851e-08 -2.780236e-08 -2.8476978e-09 -1.6533495e-08 -410.24703 0 359100 -410.24703 -410.24703 -6.2466184e-10 1.0139973e-09 2.1264592e-09 -5.0144419e-09 -410.24703 0 359200 -410.24703 -410.24703 3.1407335e-09 5.4095855e-09 3.6199687e-09 3.9264624e-10 -410.24703 0 359300 -410.24703 -410.24703 1.6603212e-09 2.1986779e-09 3.890949e-09 -1.1086632e-09 -410.24703 0 359306 -410.24703 -410.24703 -2.0676972e-11 -1.4572258e-09 -2.5038014e-09 3.8989963e-09 -410.24703 0 Loop time of 0.79069 on 1 procs for 1015 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244028991 -410.247025145 -410.247025145 Force two-norm initial, final = 0.723145 4.27091e-12 Force max component initial, final = 0.675081 3.33553e-12 Final line search alpha, max atom move = 1 3.33553e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6454 | 0.6454 | 0.6454 | 0.0 | 81.62 Neigh | 0.026635 | 0.026635 | 0.026635 | 0.0 | 3.37 Comm | 0.028167 | 0.028167 | 0.028167 | 0.0 | 3.56 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.14 Other | | 0.08916 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359306 -410.16458 -410.16458 224.52992 -230.91033 9.9421664 894.55792 -410.16458 0 359400 -410.16833 -410.16833 -19.456135 -8.0387858 -12.038972 -38.290646 -410.16833 0 359500 -410.16834 -410.16834 0.21409637 2.6781042 -1.4653188 -0.57049627 -410.16834 0 359597 -410.16834 -410.16834 0.020107051 0.10642977 -0.050903592 0.0047949724 -410.16834 0 Loop time of 0.249183 on 1 procs for 291 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164583815 -410.168342124 -410.168342124 Force two-norm initial, final = 0.828231 0.000120577 Force max component initial, final = 0.765562 9.11245e-05 Final line search alpha, max atom move = 1 9.11245e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18683 | 0.18683 | 0.18683 | 0.0 | 74.98 Neigh | 0.0264 | 0.0264 | 0.0264 | 0.0 | 10.59 Comm | 0.0095572 | 0.0095572 | 0.0095572 | 0.0 | 3.84 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.14 Other | | 0.02601 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359597 -410.08355 -410.08355 216.88269 -275.46553 -3.696901 929.81052 -410.08355 0 359600 -410.08436 -410.08436 372.24502 291.48076 -286.59684 1111.8511 -410.08436 0 359700 -410.08746 -410.08746 2.6323677 4.7858907 2.2319485 0.87926389 -410.08746 0 359800 -410.08746 -410.08746 0.66823644 0.38529922 0.89874346 0.72066664 -410.08746 0 359900 -410.08746 -410.08746 1.8999917 2.1161359 1.7791287 1.8047104 -410.08746 0 360000 -410.08746 -410.08746 0.0012933254 0.011123794 0.019839465 -0.027083283 -410.08746 0 360100 -410.08746 -410.08746 7.6746562e-06 8.1692461e-06 8.1589641e-06 6.6957585e-06 -410.08746 0 360200 -410.08746 -410.08746 6.4454525e-09 5.7837436e-09 1.1637826e-09 1.2388831e-08 -410.08746 0 360300 -410.08746 -410.08746 1.2096782e-09 7.248541e-09 1.9970867e-09 -5.6165932e-09 -410.08746 0 360349 -410.08746 -410.08746 1.0379971e-09 -1.3252659e-08 5.4067632e-09 1.0959888e-08 -410.08746 0 Loop time of 0.578949 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.083549866 -410.087462863 -410.087462863 Force two-norm initial, final = 0.867729 1.72007e-11 Force max component initial, final = 0.795902 1.13492e-11 Final line search alpha, max atom move = 1 1.13492e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46693 | 0.46693 | 0.46693 | 0.0 | 80.65 Neigh | 0.025984 | 0.025984 | 0.025984 | 0.0 | 4.49 Comm | 0.020765 | 0.020765 | 0.020765 | 0.0 | 3.59 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.15 Other | | 0.06425 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360349 -410.00537 -410.00537 256.28012 -233.16029 60.620576 941.38006 -410.00537 0 360400 -410.00918 -410.00918 -89.509513 -47.35659 -140.35534 -80.816608 -410.00918 0 360500 -410.00928 -410.00928 -1.7109055 -1.8072094 -2.8069756 -0.51853153 -410.00928 0 360600 -410.00928 -410.00928 0.27151989 -0.68919745 0.86725439 0.63650274 -410.00928 0 360700 -410.00929 -410.00929 0.20573671 0.22467325 0.087929147 0.30460775 -410.00929 0 360800 -410.00929 -410.00929 0.14315955 0.089701475 0.13383239 0.20594477 -410.00929 0 360900 -410.00929 -410.00929 0.0130189 0.029419283 -0.031829572 0.041466988 -410.00929 0 361000 -410.00929 -410.00929 0.0098390372 0.032483886 0.073402088 -0.076368862 -410.00929 0 361100 -410.00929 -410.00929 -0.0097472285 -0.12336053 -0.006214228 0.10033307 -410.00929 0 361200 -410.00929 -410.00929 -0.00067059808 -0.00054250886 -0.00074169289 -0.0007275925 -410.00929 0 361300 -410.00929 -410.00929 -1.5733107e-06 1.6345247e-05 -5.1641447e-06 -1.5901034e-05 -410.00929 0 361400 -410.00929 -410.00929 -5.9436616e-08 -2.6709968e-08 -6.5357169e-08 -8.6242709e-08 -410.00929 0 361500 -410.00929 -410.00929 -2.3245332e-08 -1.0067655e-08 -4.0231713e-08 -1.9436628e-08 -410.00929 0 361520 -410.00929 -410.00929 -1.3102187e-08 -1.6347782e-09 -1.7244552e-08 -2.042723e-08 -410.00929 0 Loop time of 0.933445 on 1 procs for 1171 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.005371065 -410.009285232 -410.009285232 Force two-norm initial, final = 0.869522 2.71196e-11 Force max component initial, final = 0.805966 1.74858e-11 Final line search alpha, max atom move = 1 1.74858e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76887 | 0.76887 | 0.76887 | 0.0 | 82.37 Neigh | 0.02207 | 0.02207 | 0.02207 | 0.0 | 2.36 Comm | 0.032774 | 0.032774 | 0.032774 | 0.0 | 3.51 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.03 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.14 Other | | 0.1081 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361520 -409.93454 -409.93454 256.40788 -186.1727 70.546463 884.84989 -409.93454 0 361600 -409.93795 -409.93795 14.305713 14.166711 -5.5649776 34.315405 -409.93795 0 361700 -409.938 -409.938 0.27142606 0.53556059 0.77470449 -0.49598689 -409.938 0 361800 -409.938 -409.938 -0.60491515 -0.03827083 -0.81374065 -0.96273398 -409.938 0 361900 -409.938 -409.938 -0.012264374 -0.0096011613 0.017019272 -0.044211233 -409.938 0 361927 -409.938 -409.938 0.00016755465 -0.0053559281 0.0030671464 0.0027914457 -409.938 0 Loop time of 0.332515 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.934539531 -409.937996406 -409.937996406 Force two-norm initial, final = 0.811434 6.54666e-06 Force max component initial, final = 0.757746 4.58845e-06 Final line search alpha, max atom move = 1 4.58845e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25728 | 0.25728 | 0.25728 | 0.0 | 77.37 Neigh | 0.026522 | 0.026522 | 0.026522 | 0.0 | 7.98 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 3.76 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.13 Other | | 0.0357 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361927 -409.87428 -409.87428 204.68725 -200.71387 53.920752 760.85487 -409.87428 0 362000 -409.87685 -409.87685 0.34512439 9.6030889 10.132943 -18.700659 -409.87685 0 362100 -409.87688 -409.87688 4.5978051 5.2172956 7.1911173 1.3850025 -409.87688 0 362200 -409.87689 -409.87689 3.0609468 2.2776357 3.5360024 3.3692023 -409.87689 0 362300 -409.87689 -409.87689 -0.34830681 -0.36534789 -0.44848929 -0.23108325 -409.87689 0 362400 -409.87689 -409.87689 -0.0025568717 -0.0064697604 0.0036767605 -0.0048776152 -409.87689 0 362500 -409.87689 -409.87689 -3.7107029e-06 4.3919866e-06 -1.1585565e-05 -3.9385299e-06 -409.87689 0 362600 -409.87689 -409.87689 -3.8128607e-08 -3.9876001e-07 6.7275585e-07 -3.8838166e-07 -409.87689 0 362623 -409.87689 -409.87689 4.2280144e-09 5.1516152e-08 1.0119196e-08 -4.8951306e-08 -409.87689 0 Loop time of 0.568977 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874283442 -409.87688932 -409.87688932 Force two-norm initial, final = 0.704647 1.36806e-10 Force max component initial, final = 0.651731 4.41455e-11 Final line search alpha, max atom move = 1 4.41455e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45652 | 0.45652 | 0.45652 | 0.0 | 80.24 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 4.62 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 3.57 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.14 Other | | 0.0649 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362623 -409.82529 -409.82529 161.79753 -162.88452 41.709378 606.56772 -409.82529 0 362700 -409.82712 -409.82712 0.97210589 7.1104962 -6.0275251 1.8333465 -409.82712 0 362800 -409.82715 -409.82715 -0.65431563 -1.6471475 6.0911758 -6.4069751 -409.82715 0 362900 -409.82715 -409.82715 -1.4336283 0.18108638 -2.6705156 -1.8114556 -409.82715 0 363000 -409.82715 -409.82715 0.022219923 0.027211577 -0.0018552698 0.041303462 -409.82715 0 363100 -409.82715 -409.82715 -0.00034699233 0.00053300592 0.0020015355 -0.0035755184 -409.82715 0 363191 -409.82715 -409.82715 8.1605527e-05 -0.00024885738 -0.00020223951 0.00069591348 -409.82715 0 Loop time of 0.449916 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.825289758 -409.827148399 -409.827148399 Force two-norm initial, final = 0.563105 6.60316e-07 Force max component initial, final = 0.519695 5.96187e-07 Final line search alpha, max atom move = 1 5.96187e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35701 | 0.35701 | 0.35701 | 0.0 | 79.35 Neigh | 0.025576 | 0.025576 | 0.025576 | 0.0 | 5.68 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 3.66 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.14 Other | | 0.05009 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363191 -409.78859 -409.78859 128.07632 -117.77263 33.942713 468.05887 -409.78859 0 363200 -409.78931 -409.78931 -119.25842 -243.28191 45.940084 -160.43342 -409.78931 0 363300 -409.78956 -409.78956 2.9303769 3.8715571 2.0992595 2.820314 -409.78956 0 363400 -409.78956 -409.78956 0.64956104 0.15034158 0.93454612 0.86379541 -409.78956 0 363500 -409.78956 -409.78956 0.0041935945 0.028960409 0.060586735 -0.07696636 -409.78956 0 363600 -409.78956 -409.78956 0.0046228506 0.011787333 0.0090603299 -0.0069791114 -409.78956 0 363700 -409.78956 -409.78956 7.6027455e-07 -7.1234248e-07 2.1376803e-06 8.5548586e-07 -409.78956 0 363705 -409.78956 -409.78956 8.0101902e-08 -2.1582601e-06 2.5408247e-06 -1.4225891e-07 -409.78956 0 Loop time of 0.416925 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.788593869 -409.789559463 -409.789559463 Force two-norm initial, final = 0.432416 2.95784e-09 Force max component initial, final = 0.401106 2.17762e-09 Final line search alpha, max atom move = 1 2.17762e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33584 | 0.33584 | 0.33584 | 0.0 | 80.55 Neigh | 0.017473 | 0.017473 | 0.017473 | 0.0 | 4.19 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 3.62 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.15 Other | | 0.04781 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363705 -409.76374 -409.76374 86.814082 -72.64814 22.032431 311.05795 -409.76374 0 363800 -409.76417 -409.76417 -0.91699241 -9.486125 -4.3418942 11.077042 -409.76417 0 363900 -409.76417 -409.76417 0.81210201 0.84159985 1.2773145 0.31739165 -409.76417 0 364000 -409.76417 -409.76417 -0.0023284539 0.031054614 0.03482018 -0.072860156 -409.76417 0 364057 -409.76417 -409.76417 -0.0009907969 0.0024727782 0.0018146693 -0.0072598382 -409.76417 0 Loop time of 0.279667 on 1 procs for 352 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763739321 -409.764173971 -409.764173971 Force two-norm initial, final = 0.286374 1.21566e-05 Force max component initial, final = 0.266598 6.22195e-06 Final line search alpha, max atom move = 1 6.22195e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21968 | 0.21968 | 0.21968 | 0.0 | 78.55 Neigh | 0.018335 | 0.018335 | 0.018335 | 0.0 | 6.56 Comm | 0.010294 | 0.010294 | 0.010294 | 0.0 | 3.68 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.15 Other | | 0.03088 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364057 -409.75206 -409.75206 85.261541 68.452304 11.150598 176.18172 -409.75206 0 364100 -409.7522 -409.7522 -0.69315754 -3.9503246 3.408249 -1.537397 -409.7522 0 364200 -409.75221 -409.75221 0.57187481 0.57309926 1.2616112 -0.11908597 -409.75221 0 364300 -409.75221 -409.75221 0.85283346 0.22844502 1.1409606 1.1890947 -409.75221 0 364400 -409.75221 -409.75221 0.40794086 0.2436917 0.22514072 0.75499017 -409.75221 0 364500 -409.75221 -409.75221 -0.12070749 -0.082623731 -0.1735952 -0.10590354 -409.75221 0 364600 -409.75221 -409.75221 0.010147515 0.027699581 -0.0052931792 0.0080361427 -409.75221 0 364616 -409.75221 -409.75221 -0.0047321645 -0.0046287917 -0.0040407487 -0.0055269531 -409.75221 0 Loop time of 0.403375 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752059758 -409.752208457 -409.752208457 Force two-norm initial, final = 0.169129 8.0627e-06 Force max component initial, final = 0.151014 4.7375e-06 Final line search alpha, max atom move = 1 4.7375e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.336 | 0.336 | 0.336 | 0.0 | 83.30 Neigh | 0.0061836 | 0.0061836 | 0.0061836 | 0.0 | 1.53 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 3.46 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.15 Other | | 0.0465 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364616 -409.7535 -409.7535 -4.1043736 7.4738111 -3.0446199 -16.742312 -409.7535 0 364700 -409.75351 -409.75351 -0.42163597 -0.19018542 -0.27913142 -0.79559108 -409.75351 0 364800 -409.75351 -409.75351 -0.016542944 -0.042486038 0.050482688 -0.057625482 -409.75351 0 364900 -409.75351 -409.75351 0.48457536 0.22131204 0.46631457 0.76609948 -409.75351 0 365000 -409.75351 -409.75351 -0.00078953705 -0.011746161 0.015291726 -0.0059141763 -409.75351 0 365100 -409.75351 -409.75351 0.0013028202 0.0016573995 0.00085175674 0.0013993043 -409.75351 0 365111 -409.75351 -409.75351 -2.7826138e-05 -1.8551576e-05 -5.8796157e-05 -6.1306807e-06 -409.75351 0 Loop time of 0.365844 on 1 procs for 495 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.753498535 -409.75350851 -409.75350851 Force two-norm initial, final = 0.0200568 1.92613e-07 Force max component initial, final = 0.0143517 5.04008e-08 Final line search alpha, max atom move = 1 5.04008e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30781 | 0.30781 | 0.30781 | 0.0 | 84.14 Neigh | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.48 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 3.44 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.14 Other | | 0.04307 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365111 -409.76824 -409.76824 -94.393519 -58.614543 -16.807855 -207.75816 -409.76824 0 365200 -409.76844 -409.76844 -0.35124236 -0.52803394 1.1460233 -1.6717165 -409.76844 0 365300 -409.76844 -409.76844 0.9669026 0.30227541 1.0205066 1.5779258 -409.76844 0 365400 -409.76844 -409.76844 -0.61954741 -0.49733687 -0.31127504 -1.0500303 -409.76844 0 365500 -409.76844 -409.76844 0.0041716118 0.016794906 0.0064322451 -0.010712316 -409.76844 0 365600 -409.76844 -409.76844 0.013238641 0.0069964374 0.019009059 0.013710426 -409.76844 0 365700 -409.76844 -409.76844 -0.00020851731 -0.00073210123 -0.00027899901 0.00038554831 -409.76844 0 365786 -409.76844 -409.76844 2.7238427e-06 -2.7086725e-05 -5.6017545e-06 4.0860008e-05 -409.76844 0 Loop time of 0.533599 on 1 procs for 675 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.768236678 -409.768438846 -409.768438846 Force two-norm initial, final = 0.19347 4.24618e-08 Force max component initial, final = 0.178092 3.50251e-08 Final line search alpha, max atom move = 1 3.50251e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43978 | 0.43978 | 0.43978 | 0.0 | 82.42 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 2.14 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 3.56 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.15 Other | | 0.06249 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365786 -409.7959 -409.7959 -92.381897 83.404151 -27.124217 -333.42562 -409.7959 0 365800 -409.79633 -409.79633 19.945931 26.879502 0.45484099 32.503451 -409.79633 0 365900 -409.79641 -409.79641 -2.0609693 0.303486 -9.4425047 2.956111 -409.79641 0 366000 -409.79641 -409.79641 0.025538302 0.078154551 -0.13881054 0.1372709 -409.79641 0 366100 -409.79641 -409.79641 0.012022683 -0.052284523 0.19926704 -0.11091447 -409.79641 0 366200 -409.79641 -409.79641 -0.0067578124 0.0056084913 -0.011837602 -0.014044326 -409.79641 0 366300 -409.79641 -409.79641 1.1252332e-05 5.7539313e-06 4.472469e-06 2.3530596e-05 -409.79641 0 366400 -409.79641 -409.79641 4.4414904e-08 3.0789811e-07 2.1313938e-08 -1.9596734e-07 -409.79641 0 366409 -409.79641 -409.79641 -1.5091052e-08 1.4540561e-08 4.9538111e-08 -1.0935183e-07 -409.79641 0 Loop time of 0.474128 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.795897663 -409.796409684 -409.796409684 Force two-norm initial, final = 0.307935 1.54752e-10 Force max component initial, final = 0.285791 9.37334e-11 Final line search alpha, max atom move = 1 9.37334e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38013 | 0.38013 | 0.38013 | 0.0 | 80.17 Neigh | 0.022843 | 0.022843 | 0.022843 | 0.0 | 4.82 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 3.63 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.14 Other | | 0.0531 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366409 -409.8354 -409.8354 -130.289 123.97116 -37.895924 -476.94223 -409.8354 0 366500 -409.83645 -409.83645 1.945539 2.2036401 1.6958641 1.9371128 -409.83645 0 366600 -409.83645 -409.83645 0.52566712 -0.29224178 0.85024234 1.0190008 -409.83645 0 366700 -409.83645 -409.83645 0.027145693 -0.023473365 0.034556115 0.07035433 -409.83645 0 366800 -409.83645 -409.83645 0.00063032608 -0.0018397327 0.0081215431 -0.0043908322 -409.83645 0 366900 -409.83645 -409.83645 4.4835492e-10 1.2827951e-08 -9.6968051e-09 -1.7860808e-09 -409.83645 0 367000 -409.83645 -409.83645 -2.5875807e-08 -3.3814009e-08 -2.3576695e-08 -2.0236718e-08 -409.83645 0 367033 -409.83645 -409.83645 4.7731967e-09 3.5099736e-10 -8.0780325e-10 1.4776396e-08 -409.83645 0 Loop time of 0.492468 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83539565 -409.836451311 -409.836451311 Force two-norm initial, final = 0.44134 1.28102e-11 Force max component initial, final = 0.408763 1.2665e-11 Final line search alpha, max atom move = 1 1.2665e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39737 | 0.39737 | 0.39737 | 0.0 | 80.69 Neigh | 0.020008 | 0.020008 | 0.020008 | 0.0 | 4.06 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 3.60 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.16 Other | | 0.05642 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367033 -409.88608 -409.88608 -164.34174 159.90512 -46.733626 -606.19671 -409.88608 0 367100 -409.88778 -409.88778 2.1989026 5.0334037 5.3599267 -3.7966225 -409.88778 0 367200 -409.88781 -409.88781 -0.30238395 -0.86044339 -0.11597598 0.069267518 -409.88781 0 367300 -409.88781 -409.88781 -0.95336901 -2.1477411 -1.7239364 1.0115704 -409.88781 0 367400 -409.88781 -409.88781 -0.012957319 -0.0038584761 -0.01885498 -0.016158502 -409.88781 0 367462 -409.88781 -409.88781 0.0044308717 -0.0067811506 0.0090352793 0.011038487 -409.88781 0 Loop time of 0.337949 on 1 procs for 429 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.88607526 -409.887806468 -409.887806468 Force two-norm initial, final = 0.561484 1.40724e-05 Force max component initial, final = 0.519468 9.46011e-06 Final line search alpha, max atom move = 1 9.46011e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.265 | 0.265 | 0.265 | 0.0 | 78.41 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 6.77 Comm | 0.012452 | 0.012452 | 0.012452 | 0.0 | 3.68 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.14 Other | | 0.03707 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 57 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367462 -409.94675 -409.94675 -211.68701 154.60878 -62.2928 -727.37702 -409.94675 0 367500 -409.94917 -409.94917 14.22881 -78.921296 55.44243 66.165294 -409.94917 0 367600 -409.94931 -409.94931 -1.4717722 -4.1318545 -1.7897395 1.5062775 -409.94931 0 367700 -409.94932 -409.94932 -0.41837796 0.3091877 0.047232248 -1.6115538 -409.94932 0 367800 -409.94932 -409.94932 -0.22584844 0.030637711 -0.41679572 -0.2913873 -409.94932 0 367900 -409.94932 -409.94932 0.011402503 0.038600381 -0.0057454989 0.0013526276 -409.94932 0 368000 -409.94932 -409.94932 0.013114892 0.0080938997 0.019062387 0.012188388 -409.94932 0 368100 -409.94932 -409.94932 0.038891561 0.038292424 0.010707724 0.067674534 -409.94932 0 368200 -409.94932 -409.94932 0.00011351874 0.00015194574 0.00021885236 -3.0241896e-05 -409.94932 0 368300 -409.94932 -409.94932 6.5174898e-08 6.6626275e-08 4.7696241e-08 8.1202177e-08 -409.94932 0 368400 -409.94932 -409.94932 -5.3991102e-09 -6.7475913e-09 -2.0331111e-08 1.0881371e-08 -409.94932 0 368441 -409.94932 -409.94932 -1.6677278e-09 -3.431245e-10 -2.4915935e-09 -2.1684653e-09 -409.94932 0 Loop time of 0.754332 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946752723 -409.949315903 -409.949315903 Force two-norm initial, final = 0.667408 3.51714e-12 Force max component initial, final = 0.623203 2.13437e-12 Final line search alpha, max atom move = 1 2.13437e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60917 | 0.60917 | 0.60917 | 0.0 | 80.76 Neigh | 0.030965 | 0.030965 | 0.030965 | 0.0 | 4.10 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 3.58 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.14 Other | | 0.08587 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368441 -410.01714 -410.01714 -287.85296 132.21268 -69.875459 -925.89609 -410.01714 0 368500 -410.02077 -410.02077 -5.9708121 7.9290407 -12.310838 -13.530639 -410.02077 0 368600 -410.02086 -410.02086 -0.64406839 3.5262187 -2.7019551 -2.7564687 -410.02086 0 368700 -410.02087 -410.02087 0.49423485 0.36691281 0.52568122 0.59011051 -410.02087 0 368800 -410.02087 -410.02087 0.0060057507 -0.13009682 -0.084231344 0.23234541 -410.02087 0 368900 -410.02087 -410.02087 -2.1291817e-05 0.00016261535 -0.00015502466 -7.1466139e-05 -410.02087 0 369000 -410.02087 -410.02087 -4.0612942e-06 -3.326158e-06 -4.7442556e-06 -4.1134692e-06 -410.02087 0 369083 -410.02087 -410.02087 1.5568169e-08 5.0372189e-08 1.7323463e-08 -2.0991143e-08 -410.02087 0 Loop time of 0.524278 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.017139591 -410.020865934 -410.020865934 Force two-norm initial, final = 0.834249 5.23942e-11 Force max component initial, final = 0.793115 4.31292e-11 Final line search alpha, max atom move = 1 4.31292e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41493 | 0.41493 | 0.41493 | 0.0 | 79.14 Neigh | 0.029989 | 0.029989 | 0.029989 | 0.0 | 5.72 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 3.69 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.14 Other | | 0.05911 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369083 -410.09565 -410.09565 -267.90969 198.05462 -28.239811 -973.54387 -410.09565 0 369100 -410.0993 -410.0993 -226.09197 -206.57743 -449.90928 -21.789196 -410.0993 0 369200 -410.09985 -410.09985 -8.3452256 -16.595424 -3.6514085 -4.7888446 -410.09985 0 369300 -410.09985 -410.09985 -2.5016821 0.3123435 -2.2449686 -5.5724214 -410.09985 0 369400 -410.09985 -410.09985 -0.62058856 -1.2513271 -0.69965473 0.089216182 -410.09985 0 369500 -410.09985 -410.09985 -0.011691451 -0.0013755033 -0.069890492 0.036191643 -410.09985 0 369600 -410.09985 -410.09985 0.2965079 0.32188614 0.36340475 0.2042328 -410.09985 0 369700 -410.09985 -410.09985 0.0086228597 0.073489784 -0.16110198 0.11348078 -410.09985 0 369734 -410.09985 -410.09985 0.0027631141 -0.0060504918 0.003424247 0.010915587 -410.09985 0 Loop time of 0.519668 on 1 procs for 651 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095654024 -410.099853741 -410.099853741 Force two-norm initial, final = 0.883279 2.96717e-05 Force max component initial, final = 0.8337 9.34931e-06 Final line search alpha, max atom move = 1 9.34931e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4107 | 0.4107 | 0.4107 | 0.0 | 79.03 Neigh | 0.030288 | 0.030288 | 0.030288 | 0.0 | 5.83 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 3.72 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.15 Other | | 0.05847 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369734 -410.17806 -410.17806 -199.54641 250.80911 10.225481 -859.67381 -410.17806 0 369800 -410.18163 -410.18163 54.75925 72.988775 54.96018 36.328794 -410.18163 0 369900 -410.18175 -410.18175 0.18573604 3.6862769 -0.38822387 -2.7408449 -410.18175 0 370000 -410.18175 -410.18175 0.004655825 -0.15768051 0.00072659288 0.1709214 -410.18175 0 370100 -410.18175 -410.18175 1.3429742e-05 -2.057973e-05 -2.8597142e-05 8.9466098e-05 -410.18175 0 370200 -410.18175 -410.18175 -5.9225248e-08 -1.357676e-07 -1.2344361e-07 8.1535464e-08 -410.18175 0 370300 -410.18175 -410.18175 1.6181353e-09 -1.8115584e-09 5.0654744e-09 1.6004898e-09 -410.18175 0 370382 -410.18175 -410.18175 -3.7903918e-09 -4.2936736e-09 -1.0986442e-09 -5.9788576e-09 -410.18175 0 Loop time of 0.509962 on 1 procs for 648 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178061195 -410.181753075 -410.181753075 Force two-norm initial, final = 0.800448 6.48749e-12 Force max component initial, final = 0.735986 5.11982e-12 Final line search alpha, max atom move = 1 5.11982e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4097 | 0.4097 | 0.4097 | 0.0 | 80.34 Neigh | 0.02242 | 0.02242 | 0.02242 | 0.0 | 4.40 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 3.63 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.15 Other | | 0.05838 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370382 -410.25675 -410.25675 -232.57751 175.96834 -38.341302 -835.35956 -410.25675 0 370400 -410.25989 -410.25989 107.85222 131.39836 95.122735 97.035557 -410.25989 0 370500 -410.2603 -410.2603 -13.598128 -18.463644 -14.844579 -7.4861612 -410.2603 0 370600 -410.26031 -410.26031 1.1329404 1.8868582 2.2240497 -0.71208677 -410.26031 0 370700 -410.26031 -410.26031 -1.587834 -1.5302055 -1.6602313 -1.5730654 -410.26031 0 370800 -410.26031 -410.26031 -0.0054768123 0.050503696 0.01810584 -0.085039973 -410.26031 0 370900 -410.26031 -410.26031 -0.0015473067 -0.0011824417 -0.0034200101 -3.9468204e-05 -410.26031 0 371000 -410.26031 -410.26031 1.7960985e-05 3.2382362e-05 -3.255654e-06 2.4756247e-05 -410.26031 0 371100 -410.26031 -410.26031 6.9029294e-07 6.9213418e-07 6.8535041e-07 6.9339422e-07 -410.26031 0 371200 -410.26031 -410.26031 -1.8482809e-09 -1.782114e-09 2.3456699e-09 -6.1083987e-09 -410.26031 0 371285 -410.26031 -410.26031 -3.3404991e-10 1.5195082e-11 -1.2075063e-09 1.9016151e-10 -410.26031 0 Loop time of 0.716085 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256753278 -410.260309359 -410.260309359 Force two-norm initial, final = 0.765674 1.67652e-12 Force max component initial, final = 0.715028 1.03339e-12 Final line search alpha, max atom move = 1 1.03339e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57078 | 0.57078 | 0.57078 | 0.0 | 79.71 Neigh | 0.035957 | 0.035957 | 0.035957 | 0.0 | 5.02 Comm | 0.026305 | 0.026305 | 0.026305 | 0.0 | 3.67 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.15 Other | | 0.08181 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371285 -410.32601 -410.32601 -157.0486 165.06461 -11.689678 -624.52072 -410.32601 0 371300 -410.32807 -410.32807 -110.43585 -12.01681 -211.59009 -107.70064 -410.32807 0 371400 -410.32854 -410.32854 -11.541082 -5.8246852 -11.90457 -16.893991 -410.32854 0 371500 -410.32855 -410.32855 -0.43404872 -0.44768315 0.66523242 -1.5196954 -410.32855 0 371600 -410.32855 -410.32855 0.0083047677 0.049697056 0.0043334112 -0.029116164 -410.32855 0 371700 -410.32855 -410.32855 0.00067553147 0.0039353106 0.0016629731 -0.0035716893 -410.32855 0 371707 -410.32855 -410.32855 4.8398756e-05 0.00042350062 -0.00059949644 0.00032119208 -410.32855 0 Loop time of 0.336558 on 1 procs for 422 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32600629 -410.328548222 -410.328548222 Force two-norm initial, final = 0.585201 4.17211e-06 Force max component initial, final = 0.534446 9.22145e-07 Final line search alpha, max atom move = 1 9.22145e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26375 | 0.26375 | 0.26375 | 0.0 | 78.37 Neigh | 0.021887 | 0.021887 | 0.021887 | 0.0 | 6.50 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 3.73 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.15 Other | | 0.03777 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371707 -410.37912 -410.37912 -110.0341 102.37751 21.846359 -454.32616 -410.37912 0 371800 -410.38046 -410.38046 -4.0289637 -11.850326 -2.1478145 1.9112492 -410.38046 0 371900 -410.38047 -410.38047 -1.9948195 -5.7765778 0.98002835 -1.1879091 -410.38047 0 372000 -410.38047 -410.38047 -1.124902 -0.26743379 -1.0741775 -2.0330946 -410.38047 0 372100 -410.38047 -410.38047 -0.82641937 0.92204426 -0.81223928 -2.5890631 -410.38047 0 372200 -410.38047 -410.38047 0.24477977 0.42090449 0.18753436 0.12590045 -410.38047 0 372300 -410.38047 -410.38047 0.0044497279 0.0082664956 0.0082731159 -0.0031904279 -410.38047 0 372400 -410.38047 -410.38047 0.0050288513 0.0045887056 0.0073304536 0.0031673946 -410.38047 0 372500 -410.38047 -410.38047 -2.5516572e-06 3.145423e-06 5.3666615e-06 -1.6167056e-05 -410.38047 0 372550 -410.38047 -410.38047 -2.1118908e-08 6.9955678e-08 2.847285e-07 -4.180409e-07 -410.38047 0 Loop time of 0.658075 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379121571 -410.380468533 -410.380468533 Force two-norm initial, final = 0.424978 5.4242e-10 Force max component initial, final = 0.388728 3.57731e-10 Final line search alpha, max atom move = 1 3.57731e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53105 | 0.53105 | 0.53105 | 0.0 | 80.70 Neigh | 0.026006 | 0.026006 | 0.026006 | 0.0 | 3.95 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 3.68 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.14 Other | | 0.07573 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372550 -410.41022 -410.41022 -46.85611 25.11592 60.919728 -226.60398 -410.41022 0 372600 -410.41059 -410.41059 -42.27105 -69.134511 -17.759331 -39.919307 -410.41059 0 372700 -410.41061 -410.41061 -1.4496804 -1.2639288 -2.4490995 -0.636013 -410.41061 0 372800 -410.41061 -410.41061 -0.036895183 -0.050932124 -0.0526493 -0.0071041247 -410.41061 0 372900 -410.41061 -410.41061 -0.0014902286 -0.0022432337 -0.0009067981 -0.001320654 -410.41061 0 373000 -410.41061 -410.41061 -5.0623068e-08 -1.2856583e-06 1.6422694e-06 -5.0848025e-07 -410.41061 0 373100 -410.41061 -410.41061 -1.8292568e-08 8.4490533e-09 -2.796109e-08 -3.5365668e-08 -410.41061 0 373200 -410.41061 -410.41061 9.4198436e-10 1.5923677e-09 -5.0830308e-10 1.7418884e-09 -410.41061 0 373292 -410.41061 -410.41061 1.1842399e-09 3.6773277e-10 -2.1253848e-10 3.3975254e-09 -410.41061 0 Loop time of 0.572354 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410216794 -410.410607866 -410.410607866 Force two-norm initial, final = 0.218073 3.59791e-12 Force max component initial, final = 0.193868 2.90694e-12 Final line search alpha, max atom move = 1 2.90694e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46613 | 0.46613 | 0.46613 | 0.0 | 81.44 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 3.13 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.59 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.15 Other | | 0.0668 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373292 -410.41662 -410.41662 -93.014671 -156.89911 -18.286135 -103.85877 -410.41662 0 373300 -410.41668 -410.41668 -0.41595795 -3.0103348 9.4027783 -7.6403174 -410.41668 0 373400 -410.4167 -410.4167 1.4342963 3.2426488 3.0320165 -1.9717763 -410.4167 0 373500 -410.4167 -410.4167 0.97320769 2.6924942 0.25688885 -0.029759994 -410.4167 0 373600 -410.4167 -410.4167 0.66860935 2.3713469 -0.47659287 0.11107401 -410.4167 0 373700 -410.4167 -410.4167 -0.032969585 0.041120038 -0.1847464 0.044717609 -410.4167 0 373800 -410.4167 -410.4167 0.0028088252 0.0030012351 0.0020103006 0.0034149399 -410.4167 0 373900 -410.4167 -410.4167 -1.397146e-05 2.9319688e-05 -1.0497724e-05 -6.0736345e-05 -410.4167 0 373925 -410.4167 -410.4167 1.6483797e-05 -1.0446022e-05 6.8422455e-05 -8.5250419e-06 -410.4167 0 Loop time of 0.464573 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416623855 -410.416698688 -410.416698688 Force two-norm initial, final = 0.164928 6.78252e-08 Force max component initial, final = 0.134227 5.85296e-08 Final line search alpha, max atom move = 1 5.85296e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38668 | 0.38668 | 0.38668 | 0.0 | 83.23 Neigh | 0.0057437 | 0.0057437 | 0.0057437 | 0.0 | 1.24 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 3.52 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.16 Other | | 0.05493 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373925 -410.39925 -410.39925 -11.375539 -184.73001 63.234281 87.369115 -410.39925 0 374000 -410.3994 -410.3994 -17.490437 -18.30635 -3.322826 -30.842136 -410.3994 0 374100 -410.39941 -410.39941 -0.1329919 -0.77534031 4.568612 -4.1922474 -410.39941 0 374200 -410.39941 -410.39941 -1.1918979 -1.5373756 -0.79160254 -1.2467156 -410.39941 0 374300 -410.39941 -410.39941 -0.00023211363 -0.0023594101 -0.001491042 0.0031541113 -410.39941 0 374369 -410.39941 -410.39941 -1.9935173e-05 -2.1573952e-05 -4.6804365e-05 8.5727983e-06 -410.39941 0 Loop time of 0.353474 on 1 procs for 444 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399252498 -410.399406831 -410.399406831 Force two-norm initial, final = 0.189602 2.37412e-07 Force max component initial, final = 0.158026 5.42554e-08 Final line search alpha, max atom move = 1 5.42554e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28678 | 0.28678 | 0.28678 | 0.0 | 81.13 Neigh | 0.012456 | 0.012456 | 0.012456 | 0.0 | 3.52 Comm | 0.01267 | 0.01267 | 0.01267 | 0.0 | 3.58 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.15 Other | | 0.04094 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374369 -410.36126 -410.36126 66.8985 -247.20575 127.43949 320.46177 -410.36126 0 374400 -410.36194 -410.36194 -10.546058 -5.0287798 -15.513932 -11.095462 -410.36194 0 374500 -410.36198 -410.36198 1.0947008 1.0985793 1.0255531 1.1599699 -410.36198 0 374600 -410.36198 -410.36198 -0.10700607 0.10676394 0.19979454 -0.62757668 -410.36198 0 374700 -410.36198 -410.36198 -0.10731867 -0.25425005 -0.27812677 0.21042081 -410.36198 0 374800 -410.36198 -410.36198 -9.0285737e-05 0.0011661697 -0.0019648286 0.00052780169 -410.36198 0 374900 -410.36198 -410.36198 3.5386727e-05 3.1122739e-05 1.3855519e-05 6.1181923e-05 -410.36198 0 375000 -410.36198 -410.36198 -2.351025e-08 1.5364925e-07 -7.5927749e-08 -1.4825225e-07 -410.36198 0 375100 -410.36198 -410.36198 -1.0030909e-08 1.7445216e-08 -5.8492379e-08 1.0954435e-08 -410.36198 0 375190 -410.36198 -410.36198 -6.3864278e-11 1.2083764e-09 8.1081841e-10 -2.2107876e-09 -410.36198 0 Loop time of 0.616126 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361256083 -410.361979539 -410.361979539 Force two-norm initial, final = 0.3796 2.51014e-12 Force max component initial, final = 0.274144 1.89105e-12 Final line search alpha, max atom move = 1 1.89105e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50911 | 0.50911 | 0.50911 | 0.0 | 82.63 Neigh | 0.011986 | 0.011986 | 0.011986 | 0.0 | 1.95 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 3.54 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.15 Other | | 0.07213 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375190 -410.30863 -410.30863 114.23859 -287.33984 143.98742 486.06817 -410.30863 0 375200 -410.30987 -410.30987 140.79799 40.059143 133.91166 248.42315 -410.30987 0 375300 -410.3101 -410.3101 1.1675864 2.4261364 0.41184711 0.6647757 -410.3101 0 375400 -410.3101 -410.3101 -1.5016337 -2.4157809 -0.50736313 -1.5817571 -410.3101 0 375500 -410.3101 -410.3101 0.051053075 0.30973016 0.059539061 -0.21611 -410.3101 0 375600 -410.3101 -410.3101 0.27264093 0.18504573 -0.089067897 0.72194495 -410.3101 0 375700 -410.3101 -410.3101 -0.002121085 -0.0001445878 -0.016467917 0.01024925 -410.3101 0 375706 -410.3101 -410.3101 -0.0011455415 -0.0013172883 -0.0019557917 -0.00016354465 -410.3101 0 Loop time of 0.422669 on 1 procs for 516 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.308633724 -410.310100335 -410.310100335 Force two-norm initial, final = 0.522702 3.33043e-06 Force max component initial, final = 0.415839 1.67316e-06 Final line search alpha, max atom move = 1 1.67316e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33216 | 0.33216 | 0.33216 | 0.0 | 78.59 Neigh | 0.026118 | 0.026118 | 0.026118 | 0.0 | 6.18 Comm | 0.015707 | 0.015707 | 0.015707 | 0.0 | 3.72 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.14 Other | | 0.04798 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375706 -410.26551 -410.26551 183.41868 26.301452 13.769014 510.18557 -410.26551 0 375800 -410.26672 -410.26672 8.4400005 35.851986 -16.757566 6.2255815 -410.26672 0 375900 -410.26673 -410.26673 0.14423154 -0.34691356 -0.37492141 1.1545296 -410.26673 0 376000 -410.26673 -410.26673 1.0031007 2.723631 0.90625369 -0.62058245 -410.26673 0 376100 -410.26673 -410.26673 -0.0018069285 0.0024341175 -0.0022006219 -0.0056542813 -410.26673 0 376200 -410.26673 -410.26673 7.3941502e-05 -0.0026873555 0.001564817 0.0013443631 -410.26673 0 376300 -410.26673 -410.26673 -4.6471987e-06 0.00025765522 7.9051047e-05 -0.00035064786 -410.26673 0 376400 -410.26673 -410.26673 -1.6335551e-07 -1.046598e-06 -1.605034e-07 7.1703487e-07 -410.26673 0 376500 -410.26673 -410.26673 1.3775057e-08 1.3087065e-08 1.1933458e-08 1.6304649e-08 -410.26673 0 376600 -410.26673 -410.26673 9.0495653e-11 5.193189e-09 2.7321413e-09 -7.6538434e-09 -410.26673 0 376644 -410.26673 -410.26673 1.4934438e-09 5.4076021e-09 3.0624536e-09 -3.9897243e-09 -410.26673 0 Loop time of 0.718689 on 1 procs for 938 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.265506104 -410.266726177 -410.266726177 Force two-norm initial, final = 0.45893 7.32338e-12 Force max component initial, final = 0.436513 4.62761e-12 Final line search alpha, max atom move = 1 4.62761e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57512 | 0.57512 | 0.57512 | 0.0 | 80.02 Neigh | 0.036572 | 0.036572 | 0.036572 | 0.0 | 5.09 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 3.64 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.15 Other | | 0.07958 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376644 -410.19883 -410.19883 205.37389 -276.63517 144.07343 748.6834 -410.19883 0 376700 -410.20144 -410.20144 -16.148086 -18.170214 -13.28693 -16.987115 -410.20144 0 376800 -410.20148 -410.20148 1.5240482 0.41958422 1.4546347 2.6979256 -410.20148 0 376900 -410.20148 -410.20148 0.51097424 0.82861816 1.1277276 -0.42342302 -410.20148 0 377000 -410.20148 -410.20148 0.36657597 3.7426932 -1.5415823 -1.101383 -410.20148 0 377100 -410.20148 -410.20148 -0.10793949 -0.14465551 -0.033967249 -0.14519571 -410.20148 0 377200 -410.20148 -410.20148 0.025832033 0.14679305 0.25920214 -0.32849909 -410.20148 0 377300 -410.20148 -410.20148 0.0061917676 -0.049711154 0.039688284 0.028598173 -410.20148 0 377400 -410.20148 -410.20148 0.00014132166 0.0012222667 -0.00068156205 -0.00011673966 -410.20148 0 377500 -410.20148 -410.20148 2.0767677e-06 0.00011494095 -7.8434237e-05 -3.027641e-05 -410.20148 0 377600 -410.20148 -410.20148 5.6075358e-09 9.426958e-08 7.5783154e-08 -1.5323013e-07 -410.20148 0 377700 -410.20148 -410.20148 -2.6663544e-08 -3.2780059e-08 -4.1471933e-08 -5.7386404e-09 -410.20148 0 377800 -410.20148 -410.20148 7.0341591e-09 8.6447134e-09 1.3471439e-08 -1.0136748e-09 -410.20148 0 377892 -410.20148 -410.20148 5.0835215e-10 2.7154399e-09 1.6684599e-09 -2.8588434e-09 -410.20148 0 Loop time of 0.958454 on 1 procs for 1248 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.198833338 -410.201479883 -410.201479883 Force two-norm initial, final = 0.724062 3.84029e-12 Force max component initial, final = 0.640666 2.44597e-12 Final line search alpha, max atom move = 1 2.44597e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79109 | 0.79109 | 0.79109 | 0.0 | 82.54 Neigh | 0.023749 | 0.023749 | 0.023749 | 0.0 | 2.48 Comm | 0.033425 | 0.033425 | 0.033425 | 0.0 | 3.49 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.15 Other | | 0.1085 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377892 -410.1332 -410.1332 196.05494 -270.07974 105.85051 752.39404 -410.1332 0 377900 -410.13513 -410.13513 124.25561 55.041672 193.00241 124.72275 -410.13513 0 378000 -410.13586 -410.13586 4.3610867 4.6152209 -6.2977651 14.765804 -410.13586 0 378100 -410.13586 -410.13586 0.24608477 0.88495947 -0.46217896 0.31547381 -410.13586 0 378200 -410.13586 -410.13586 0.023647823 0.12989049 -0.020517046 -0.03842997 -410.13586 0 378242 -410.13586 -410.13586 0.027280731 0.0041959334 0.023317355 0.054328904 -410.13586 0 Loop time of 0.278084 on 1 procs for 350 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.133202558 -410.135864046 -410.135864046 Force two-norm initial, final = 0.719976 5.2264e-05 Force max component initial, final = 0.643954 4.64913e-05 Final line search alpha, max atom move = 1 4.64913e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21323 | 0.21323 | 0.21323 | 0.0 | 76.68 Neigh | 0.024938 | 0.024938 | 0.024938 | 0.0 | 8.97 Comm | 0.010313 | 0.010313 | 0.010313 | 0.0 | 3.71 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.13 Other | | 0.02915 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378242 -410.07214 -410.07214 169.83734 -248.26328 58.536013 699.23929 -410.07214 0 378300 -410.0744 -410.0744 -4.4459261 -12.003511 -15.295064 13.960797 -410.0744 0 378400 -410.07445 -410.07445 -1.4678599 -2.9934908 0.074047795 -1.4841367 -410.07445 0 378500 -410.07445 -410.07445 -1.2325949 -2.4849826 -1.3063713 0.093569119 -410.07445 0 378600 -410.07445 -410.07445 -0.25024394 -0.21955638 -0.29335359 -0.23782184 -410.07445 0 378700 -410.07445 -410.07445 -0.13807813 -0.17158483 -0.10928593 -0.13336363 -410.07445 0 378800 -410.07445 -410.07445 0.0012414093 0.0027934436 0.00024118744 0.00068959675 -410.07445 0 378900 -410.07445 -410.07445 0.00017098463 -0.00045632549 9.9859725e-05 0.00086941965 -410.07445 0 378913 -410.07445 -410.07445 3.3227761e-05 -0.00078252111 -0.00022445676 0.0011066611 -410.07445 0 Loop time of 0.516281 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072140317 -410.074447864 -410.074447864 Force two-norm initial, final = 0.664466 1.19333e-06 Force max component initial, final = 0.59857 9.47206e-07 Final line search alpha, max atom move = 1 9.47206e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42073 | 0.42073 | 0.42073 | 0.0 | 81.49 Neigh | 0.019489 | 0.019489 | 0.019489 | 0.0 | 3.77 Comm | 0.017953 | 0.017953 | 0.017953 | 0.0 | 3.48 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.15 Other | | 0.05722 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378913 -410.01982 -410.01982 205.58871 -125.85376 94.888665 647.73122 -410.01982 0 379000 -410.02173 -410.02173 9.1572393 12.05474 8.173354 7.2436235 -410.02173 0 379100 -410.02173 -410.02173 0.73023277 -0.79988197 2.1407539 0.84982635 -410.02173 0 379200 -410.02173 -410.02173 0.15529284 -0.039706123 0.10368435 0.4019003 -410.02173 0 379300 -410.02173 -410.02173 0.21415764 -0.060447445 -0.18278966 0.88571003 -410.02173 0 379400 -410.02173 -410.02173 0.042213722 0.050071947 -0.043940607 0.12050983 -410.02173 0 379500 -410.02173 -410.02173 0.0030221682 0.005229985 -0.0011997873 0.005036307 -410.02173 0 379600 -410.02173 -410.02173 0.00034706261 0.00046865409 0.00020741864 0.00036511511 -410.02173 0 379700 -410.02173 -410.02173 -4.0082798e-09 -1.4968999e-08 -1.4241166e-08 1.7185325e-08 -410.02173 0 379722 -410.02173 -410.02173 4.9866013e-08 1.2459666e-07 1.2586745e-07 -1.0086608e-07 -410.02173 0 Loop time of 0.601756 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.019818736 -410.021730558 -410.021730558 Force two-norm initial, final = 0.596396 1.75992e-10 Force max component initial, final = 0.554577 1.07782e-10 Final line search alpha, max atom move = 1 1.07782e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49592 | 0.49592 | 0.49592 | 0.0 | 82.41 Neigh | 0.01695 | 0.01695 | 0.01695 | 0.0 | 2.82 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 3.47 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.14 Other | | 0.06697 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379722 -409.978 -409.978 140.13815 -171.47588 82.949203 508.94113 -409.978 0 379800 -409.97914 -409.97914 7.1037545 22.987558 9.8533674 -11.529662 -409.97914 0 379900 -409.97916 -409.97916 1.5559254 0.23225924 1.5754456 2.8600713 -409.97916 0 380000 -409.97916 -409.97916 0.46855492 0.49857274 0.62063473 0.28645728 -409.97916 0 380100 -409.97916 -409.97916 0.016737654 0.67566884 -0.015155839 -0.61030003 -409.97916 0 380200 -409.97916 -409.97916 0.003844476 0.022010246 0.007656657 -0.018133475 -409.97916 0 380300 -409.97916 -409.97916 5.1444345e-06 -1.0087367e-05 -3.5675543e-05 6.1196214e-05 -409.97916 0 380400 -409.97916 -409.97916 1.2892903e-07 -5.3161081e-07 8.3486803e-07 8.3529872e-08 -409.97916 0 380417 -409.97916 -409.97916 -8.4780577e-07 -5.4049713e-07 -1.185616e-06 -8.1730417e-07 -409.97916 0 Loop time of 0.539372 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.978004735 -409.979159482 -409.979159482 Force two-norm initial, final = 0.484462 1.31927e-09 Force max component initial, final = 0.435832 1.0154e-09 Final line search alpha, max atom move = 1 1.0154e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44414 | 0.44414 | 0.44414 | 0.0 | 82.34 Neigh | 0.014131 | 0.014131 | 0.014131 | 0.0 | 2.62 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 3.48 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.15 Other | | 0.06138 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380417 -409.94698 -409.94698 104.58535 -118.87917 59.396275 373.23893 -409.94698 0 380500 -409.9476 -409.9476 4.2422002 5.5506489 6.5274044 0.64854725 -409.9476 0 380600 -409.9476 -409.9476 1.0098108 2.3113126 0.74612147 -0.02800184 -409.9476 0 380700 -409.9476 -409.9476 1.110309 0.20960997 2.0113788 1.1099382 -409.9476 0 380800 -409.9476 -409.9476 -3.473809 -1.7903431 -5.999703 -2.6313808 -409.9476 0 380900 -409.9476 -409.9476 -0.0086837297 -0.026465952 -0.0035935946 0.0040083578 -409.9476 0 381000 -409.9476 -409.9476 -0.029918042 -0.034709895 -0.033207028 -0.021837203 -409.9476 0 381100 -409.9476 -409.9476 -0.00078100819 -0.0024942353 -0.0073854802 0.0075366909 -409.9476 0 381200 -409.9476 -409.9476 -1.5173054e-06 1.9332124e-08 -3.1776391e-06 -1.3936093e-06 -409.9476 0 381284 -409.9476 -409.9476 -1.5527313e-08 -2.3315287e-08 -1.3707005e-08 -9.5596476e-09 -409.9476 0 Loop time of 0.618072 on 1 procs for 867 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946980523 -409.947601335 -409.947601335 Force two-norm initial, final = 0.353233 2.61866e-11 Force max component initial, final = 0.319666 1.99724e-11 Final line search alpha, max atom move = 1 1.99724e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51391 | 0.51391 | 0.51391 | 0.0 | 83.15 Neigh | 0.012784 | 0.012784 | 0.012784 | 0.0 | 2.07 Comm | 0.021361 | 0.021361 | 0.021361 | 0.0 | 3.46 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.15 Other | | 0.06895 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381284 -409.92792 -409.92792 80.1374 -15.761518 33.204185 222.96953 -409.92792 0 381300 -409.92813 -409.92813 -1.8525856 2.1240295 -9.4984057 1.8166195 -409.92813 0 381400 -409.92816 -409.92816 -2.8540392 0.39958319 -4.0247098 -4.936991 -409.92816 0 381500 -409.92817 -409.92817 3.2570642 9.7210278 2.1291589 -2.078994 -409.92817 0 381600 -409.92817 -409.92817 1.2237703 1.5894525 1.2561727 0.82568592 -409.92817 0 381700 -409.92817 -409.92817 0.011563308 0.0097716255 0.008936573 0.015981726 -409.92817 0 381800 -409.92817 -409.92817 -1.6317103e-05 0.00060857028 -0.0004203882 -0.00023713339 -409.92817 0 381900 -409.92817 -409.92817 7.7231435e-06 -3.1119901e-06 3.355416e-05 -7.2727391e-06 -409.92817 0 382000 -409.92817 -409.92817 9.109035e-09 -2.0508855e-08 -7.9760623e-08 1.2759658e-07 -409.92817 0 382100 -409.92817 -409.92817 1.5319089e-09 -2.4938438e-08 6.95919e-08 -4.0057735e-08 -409.92817 0 382200 -409.92817 -409.92817 2.439488e-09 4.5511674e-09 1.1039005e-09 1.6633961e-09 -409.92817 0 382246 -409.92817 -409.92817 -1.1690088e-09 -1.6827111e-09 -3.2027613e-09 1.3784459e-09 -409.92817 0 Loop time of 0.754673 on 1 procs for 962 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.927917622 -409.928168773 -409.928168773 Force two-norm initial, final = 0.203029 3.59794e-12 Force max component initial, final = 0.190985 2.74358e-12 Final line search alpha, max atom move = 1 2.74358e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62612 | 0.62612 | 0.62612 | 0.0 | 82.97 Neigh | 0.015316 | 0.015316 | 0.015316 | 0.0 | 2.03 Comm | 0.025954 | 0.025954 | 0.025954 | 0.0 | 3.44 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.15 Other | | 0.08593 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382246 -409.92277 -409.92277 62.768386 38.921212 20.055373 129.32857 -409.92277 0 382300 -409.92282 -409.92282 -0.23411756 -0.36430823 -0.42240856 0.084364108 -409.92282 0 382400 -409.92283 -409.92283 -0.3853343 -0.96793734 -2.2251492 2.0370837 -409.92283 0 382500 -409.92283 -409.92283 0.094442015 0.19628713 0.41380338 -0.32676446 -409.92283 0 382600 -409.92283 -409.92283 -0.58348256 -0.77831858 -0.39026 -0.58186911 -409.92283 0 382700 -409.92283 -409.92283 -0.00075889538 -0.0039805707 -0.0084847139 0.010188598 -409.92283 0 382800 -409.92283 -409.92283 -0.00059339472 -0.00051377911 -0.00038267408 -0.00088373096 -409.92283 0 382900 -409.92283 -409.92283 -9.0864304e-07 3.9379493e-06 -3.7983365e-06 -2.865542e-06 -409.92283 0 383000 -409.92283 -409.92283 -2.7338799e-08 6.6325012e-07 -6.540081e-07 -9.1258416e-08 -409.92283 0 383014 -409.92283 -409.92283 3.6286203e-09 1.1652303e-07 -6.6184395e-09 -9.9018732e-08 -409.92283 0 Loop time of 0.585481 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.92277086 -409.922826517 -409.922826517 Force two-norm initial, final = 0.119911 1.41243e-10 Force max component initial, final = 0.110787 9.98207e-11 Final line search alpha, max atom move = 1 9.98207e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48994 | 0.48994 | 0.48994 | 0.0 | 83.68 Neigh | 0.0074 | 0.0074 | 0.0074 | 0.0 | 1.26 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 3.40 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.16 Other | | 0.06716 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383014 -409.93067 -409.93067 1.8375802 -4.619279 3.5190834 6.6129362 -409.93067 0 383100 -409.93075 -409.93075 1.8557982 2.0698865 0.98192069 2.5155875 -409.93075 0 383200 -409.93075 -409.93075 -0.32069101 -0.56622873 -0.43870093 0.042856632 -409.93075 0 383300 -409.93075 -409.93075 -0.72557224 -0.90015823 -0.66895125 -0.60760726 -409.93075 0 383400 -409.93075 -409.93075 0.010280689 0.21511279 -0.00074165315 -0.18352907 -409.93075 0 383500 -409.93075 -409.93075 0.024815663 0.045511658 0.11406443 -0.085129103 -409.93075 0 383600 -409.93075 -409.93075 -0.026422439 0.11530407 -0.073180066 -0.12139132 -409.93075 0 383700 -409.93075 -409.93075 0.026076785 0.020941895 0.077909648 -0.020621188 -409.93075 0 383800 -409.93075 -409.93075 9.43844e-06 3.8564423e-05 -0.00013787717 0.00012762807 -409.93075 0 383900 -409.93075 -409.93075 1.9767585e-07 -2.0212299e-06 2.7009777e-06 -8.6720303e-08 -409.93075 0 383975 -409.93075 -409.93075 4.4536309e-08 5.6167795e-08 2.713781e-08 5.0303322e-08 -409.93075 0 Loop time of 0.724976 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9306667 -409.930754138 -409.930754138 Force two-norm initial, final = 0.0332823 6.94169e-11 Force max component initial, final = 0.0151928 4.8118e-11 Final line search alpha, max atom move = 1 4.8118e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60438 | 0.60438 | 0.60438 | 0.0 | 83.37 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 1.61 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 3.44 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.15 Other | | 0.08271 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383975 -409.95172 -409.95172 -90.545359 25.689014 -40.638938 -256.68615 -409.95172 0 384000 -409.952 -409.952 -24.011327 -35.953136 -29.900804 -6.1800405 -409.952 0 384100 -409.95202 -409.95202 0.25808982 0.28065931 0.28481907 0.20879108 -409.95202 0 384200 -409.95202 -409.95202 0.26459331 0.25461998 -0.063543727 0.60270368 -409.95202 0 384300 -409.95202 -409.95202 0.067088447 0.13940658 0.036895323 0.024963434 -409.95202 0 384400 -409.95202 -409.95202 0.037561691 -0.10498719 0.090041637 0.12763063 -409.95202 0 384493 -409.95202 -409.95202 -0.00021715378 -0.0025657676 -0.0013176463 0.0032319526 -409.95202 0 Loop time of 0.400818 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951718736 -409.952024956 -409.952024956 Force two-norm initial, final = 0.233717 4.58786e-06 Force max component initial, final = 0.219896 2.76878e-06 Final line search alpha, max atom move = 1 2.76878e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33115 | 0.33115 | 0.33115 | 0.0 | 82.62 Neigh | 0.010132 | 0.010132 | 0.010132 | 0.0 | 2.53 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 3.42 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.15 Other | | 0.04514 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384493 -409.98423 -409.98423 -104.3498 126.91175 -61.966401 -377.99475 -409.98423 0 384500 -409.98471 -409.98471 -12.488703 -20.421038 -21.535374 4.4903024 -409.98471 0 384600 -409.9849 -409.9849 -6.0207479 -4.7693115 -4.5668619 -8.7260703 -409.9849 0 384700 -409.98491 -409.98491 -0.61907901 -1.2148283 -1.5388008 0.89639203 -409.98491 0 384800 -409.98491 -409.98491 0.15813351 0.80462939 -0.44526726 0.11503841 -409.98491 0 384900 -409.98491 -409.98491 0.14173612 0.15457667 0.1124767 0.15815498 -409.98491 0 385000 -409.98491 -409.98491 -2.9691074e-05 -0.00029320032 0.00019181026 1.2316837e-05 -409.98491 0 385100 -409.98491 -409.98491 2.6617563e-06 -7.5272071e-06 3.4145274e-05 -1.8632798e-05 -409.98491 0 385200 -409.98491 -409.98491 1.1741791e-08 1.848719e-08 2.5850281e-08 -9.1120979e-09 -409.98491 0 385300 -409.98491 -409.98491 1.0906549e-08 1.823873e-08 1.8831069e-08 -4.3501508e-09 -409.98491 0 385313 -409.98491 -409.98491 -2.4567563e-09 -3.8185436e-09 -6.3957807e-10 -2.9121473e-09 -409.98491 0 Loop time of 0.627105 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98422651 -409.984906324 -409.984906324 Force two-norm initial, final = 0.35986 5.01983e-12 Force max component initial, final = 0.32379 3.27031e-12 Final line search alpha, max atom move = 1 3.27031e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51952 | 0.51952 | 0.51952 | 0.0 | 82.84 Neigh | 0.014515 | 0.014515 | 0.014515 | 0.0 | 2.31 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 3.45 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.15 Other | | 0.07032 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385313 -410.02711 -410.02711 -135.73618 172.81969 -82.839111 -497.18911 -410.02711 0 385400 -410.0283 -410.0283 -6.93672 -12.102686 -5.0776142 -3.6298593 -410.0283 0 385500 -410.0283 -410.0283 -0.27748164 -1.9784958 1.5503661 -0.40431524 -410.0283 0 385600 -410.0283 -410.0283 0.21366699 0.32421782 0.73947924 -0.42269608 -410.0283 0 385700 -410.0283 -410.0283 -0.010712334 0.013357711 0.037795409 -0.083290123 -410.0283 0 385800 -410.0283 -410.0283 -0.00083372099 -0.0036939899 -0.0062841459 0.0074769729 -410.0283 0 385900 -410.0283 -410.0283 -7.8524158e-05 -0.00010313571 -7.5408638e-05 -5.7028126e-05 -410.0283 0 386000 -410.0283 -410.0283 -1.1822205e-08 1.0460987e-07 -1.141046e-07 -2.5971883e-08 -410.0283 0 386100 -410.0283 -410.0283 1.8594811e-08 2.4530124e-08 4.9505445e-08 -1.8251135e-08 -410.0283 0 386137 -410.0283 -410.0283 -5.4017334e-09 -1.0966769e-08 -4.5448044e-09 -6.9362681e-10 -410.0283 0 Loop time of 0.634738 on 1 procs for 824 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027111572 -410.028304717 -410.028304717 Force two-norm initial, final = 0.475158 1.08725e-11 Force max component initial, final = 0.425847 9.39059e-12 Final line search alpha, max atom move = 1 9.39059e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52509 | 0.52509 | 0.52509 | 0.0 | 82.73 Neigh | 0.015535 | 0.015535 | 0.015535 | 0.0 | 2.45 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 3.44 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.14 Other | | 0.0712 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386137 -410.07967 -410.07967 -208.47467 118.95503 -121.05859 -623.32046 -410.07967 0 386200 -410.08152 -410.08152 -0.81124763 4.0905741 -2.4995326 -4.0247843 -410.08152 0 386300 -410.08156 -410.08156 0.63041317 1.2983279 -1.2041071 1.7970188 -410.08156 0 386400 -410.08156 -410.08156 0.17034435 -0.046159059 0.038170876 0.51902122 -410.08156 0 386500 -410.08156 -410.08156 0.026634146 0.11801902 0.021531808 -0.059648389 -410.08156 0 386600 -410.08156 -410.08156 0.0016246852 0.0017785139 0.0013543838 0.0017411578 -410.08156 0 386700 -410.08156 -410.08156 2.2238544e-05 2.4562669e-05 -1.1141456e-06 4.3267107e-05 -410.08156 0 386800 -410.08156 -410.08156 5.4692391e-07 7.929909e-07 4.7566515e-07 3.7211567e-07 -410.08156 0 386900 -410.08156 -410.08156 -1.7109104e-08 -1.133073e-08 1.6848861e-08 -5.6845444e-08 -410.08156 0 386948 -410.08156 -410.08156 4.6244159e-09 7.3289521e-09 3.0182486e-09 3.5260471e-09 -410.08156 0 Loop time of 0.648698 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079666094 -410.081563319 -410.081563319 Force two-norm initial, final = 0.577929 9.67151e-12 Force max component initial, final = 0.533808 6.27446e-12 Final line search alpha, max atom move = 1 6.27446e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52195 | 0.52195 | 0.52195 | 0.0 | 80.46 Neigh | 0.031574 | 0.031574 | 0.031574 | 0.0 | 4.87 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 3.52 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.14 Other | | 0.0713 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386948 -410.14009 -410.14009 -184.95854 230.24725 -119.02255 -666.10031 -410.14009 0 387000 -410.14245 -410.14245 25.444765 -0.96347996 39.985645 37.31213 -410.14245 0 387100 -410.14254 -410.14254 2.2975502 3.6856409 0.26852873 2.938481 -410.14254 0 387200 -410.14254 -410.14254 0.47857422 0.4536455 0.40263145 0.57944571 -410.14254 0 387300 -410.14254 -410.14254 0.01597481 -0.13186789 0.18103722 -0.0012449013 -410.14254 0 387400 -410.14254 -410.14254 7.2346023e-05 -0.0005453373 0.00075322908 9.1462935e-06 -410.14254 0 387500 -410.14254 -410.14254 9.0508688e-07 1.6798498e-07 -2.196345e-06 4.7436207e-06 -410.14254 0 387600 -410.14254 -410.14254 1.0887315e-08 8.1996668e-08 -5.0918232e-08 1.5835082e-09 -410.14254 0 387700 -410.14254 -410.14254 1.830735e-08 3.9572523e-08 1.5006431e-09 1.3848884e-08 -410.14254 0 387800 -410.14254 -410.14254 -4.6700737e-09 -2.0492164e-10 -8.8569253e-09 -4.948374e-09 -410.14254 0 387900 -410.14254 -410.14254 -9.2768495e-10 1.2852569e-09 1.2118593e-09 -5.280171e-09 -410.14254 0 387906 -410.14254 -410.14254 1.2915281e-09 2.6248872e-10 3.8377516e-10 3.2283203e-09 -410.14254 0 Loop time of 0.751507 on 1 procs for 958 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.140093561 -410.142538174 -410.142538174 Force two-norm initial, final = 0.638003 3.18153e-12 Force max component initial, final = 0.570333 2.76458e-12 Final line search alpha, max atom move = 1 2.76458e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60811 | 0.60811 | 0.60811 | 0.0 | 80.92 Neigh | 0.033079 | 0.033079 | 0.033079 | 0.0 | 4.40 Comm | 0.026675 | 0.026675 | 0.026675 | 0.0 | 3.55 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.15 Other | | 0.08234 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387906 -410.20533 -410.20533 -193.58186 250.59525 -129.26649 -702.07434 -410.20533 0 388000 -410.20807 -410.20807 -30.199535 -16.053418 -24.92178 -49.623406 -410.20807 0 388100 -410.20808 -410.20808 -0.45840201 0.40397779 -1.0725764 -0.70660742 -410.20808 0 388199 -410.20808 -410.20808 0.070565443 0.064757296 0.099939863 0.046999169 -410.20808 0 Loop time of 0.269768 on 1 procs for 293 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20532821 -410.20808353 -410.20808353 Force two-norm initial, final = 0.675272 0.000171975 Force max component initial, final = 0.601007 8.55408e-05 Final line search alpha, max atom move = 1 8.55408e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19444 | 0.19444 | 0.19444 | 0.0 | 72.08 Neigh | 0.037821 | 0.037821 | 0.037821 | 0.0 | 14.02 Comm | 0.01056 | 0.01056 | 0.01056 | 0.0 | 3.91 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.13 Other | | 0.02654 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388199 -410.27082 -410.27082 -192.001 253.04215 -132.98197 -696.06319 -410.27082 0 388200 -410.27096 -410.27096 226.7222 349.2818 197.71378 133.17103 -410.27096 0 388300 -410.27328 -410.27328 -1.6749795 -4.3376456 -0.23843052 -0.44886223 -410.27328 0 388400 -410.27329 -410.27329 -1.6208094 -1.4615255 -1.3712298 -2.0296729 -410.27329 0 388500 -410.27329 -410.27329 -0.83283527 -1.5303861 -0.17503522 -0.79308444 -410.27329 0 388600 -410.27329 -410.27329 -0.49295123 -0.97742786 -0.31147875 -0.18994709 -410.27329 0 388700 -410.27329 -410.27329 -0.00011938532 0.016841109 -0.019994836 0.0027955705 -410.27329 0 388800 -410.27329 -410.27329 0.00032404074 0.00027347582 0.00073613218 -3.7485765e-05 -410.27329 0 388900 -410.27329 -410.27329 -1.5750704e-06 -3.6896429e-06 4.5047413e-07 -1.4860424e-06 -410.27329 0 389000 -410.27329 -410.27329 -2.3258638e-08 3.35241e-09 2.0039525e-08 -9.316785e-08 -410.27329 0 389100 -410.27329 -410.27329 5.3292433e-10 1.4452754e-09 -5.1175332e-10 6.6525093e-10 -410.27329 0 389141 -410.27329 -410.27329 2.1688888e-09 3.1579988e-09 2.8667754e-09 4.8189226e-10 -410.27329 0 Loop time of 0.724102 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270816495 -410.273289851 -410.273289851 Force two-norm initial, final = 0.671213 3.87679e-12 Force max component initial, final = 0.595733 2.70161e-12 Final line search alpha, max atom move = 1 2.70161e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59417 | 0.59417 | 0.59417 | 0.0 | 82.06 Neigh | 0.024064 | 0.024064 | 0.024064 | 0.0 | 3.32 Comm | 0.024988 | 0.024988 | 0.024988 | 0.0 | 3.45 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.14 Other | | 0.07965 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389141 -410.32917 -410.32917 -169.38991 235.88098 -128.02264 -616.02809 -410.32917 0 389200 -410.3311 -410.3311 23.035084 19.880413 31.668349 17.556489 -410.3311 0 389300 -410.33114 -410.33114 -0.50592828 -0.47184316 -0.438142 -0.6077997 -410.33114 0 389400 -410.33114 -410.33114 0.0036102603 0.021114928 0.017216199 -0.027500346 -410.33114 0 389500 -410.33114 -410.33114 0.0020662375 0.0028853949 0.0014339145 0.001879403 -410.33114 0 389596 -410.33114 -410.33114 1.1619704e-06 1.4470486e-06 1.3523759e-06 6.8648653e-07 -410.33114 0 Loop time of 0.374667 on 1 procs for 455 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329167558 -410.331142309 -410.331142309 Force two-norm initial, final = 0.599321 1.80005e-09 Force max component initial, final = 0.527143 1.23775e-09 Final line search alpha, max atom move = 1 1.23775e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29185 | 0.29185 | 0.29185 | 0.0 | 77.90 Neigh | 0.028618 | 0.028618 | 0.028618 | 0.0 | 7.64 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 3.68 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.15 Other | | 0.03978 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389596 -410.37386 -410.37386 -133.704 193.98994 -112.819 -482.28295 -410.37386 0 389600 -410.37437 -410.37437 -593.81485 -629.43673 -259.23131 -892.77651 -410.37437 0 389700 -410.37503 -410.37503 -1.2857906 -3.0965315 -1.3018874 0.54104696 -410.37503 0 389800 -410.37503 -410.37503 0.73060825 0.080114833 0.58027592 1.531434 -410.37503 0 389900 -410.37503 -410.37503 0.35378343 0.77782695 -0.079574693 0.36309803 -410.37503 0 390000 -410.37504 -410.37504 0.70262012 1.4814816 1.9560763 -1.3296976 -410.37504 0 390100 -410.37504 -410.37504 0.033339782 0.088580318 -0.035142862 0.046581891 -410.37504 0 390110 -410.37504 -410.37504 -0.059171477 -0.08113492 -0.021129854 -0.075249658 -410.37504 0 Loop time of 0.416202 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37385975 -410.375035188 -410.375035188 Force two-norm initial, final = 0.473695 9.69972e-05 Force max component initial, final = 0.412634 6.93946e-05 Final line search alpha, max atom move = 1 6.93946e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33328 | 0.33328 | 0.33328 | 0.0 | 80.08 Neigh | 0.021599 | 0.021599 | 0.021599 | 0.0 | 5.19 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 3.57 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.15 Other | | 0.04574 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390110 -410.39959 -410.39959 14.30707 224.30751 -35.23011 -146.15619 -410.39959 0 390200 -410.39987 -410.39987 9.436743 3.5748098 10.044035 14.691384 -410.39987 0 390300 -410.39987 -410.39987 2.2412727 4.5252066 0.008641811 2.1899697 -410.39987 0 390400 -410.39987 -410.39987 0.49476118 1.247624 0.23958164 -0.0029221485 -410.39987 0 390500 -410.39987 -410.39987 -0.054281908 -0.098516916 0.0033436596 -0.067672468 -410.39987 0 390600 -410.39987 -410.39987 -0.030139508 -0.04453722 -0.07049872 0.024617415 -410.39987 0 390700 -410.39987 -410.39987 0.015578436 0.028132066 0.021706127 -0.0031028848 -410.39987 0 390800 -410.39987 -410.39987 0.0003685622 0.0019775989 0.0044037866 -0.0052756989 -410.39987 0 390900 -410.39987 -410.39987 -3.1066683e-06 2.651455e-06 -3.5311702e-06 -8.4402898e-06 -410.39987 0 391000 -410.39987 -410.39987 3.8668188e-09 2.315219e-08 -1.7378341e-08 5.826607e-09 -410.39987 0 391062 -410.39987 -410.39987 1.4367133e-09 -5.3483572e-11 1.5396845e-09 2.8239391e-09 -410.39987 0 Loop time of 0.71906 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39958576 -410.399870198 -410.399870198 Force two-norm initial, final = 0.240042 3.08781e-12 Force max component initial, final = 0.191894 2.41611e-12 Final line search alpha, max atom move = 1 2.41611e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60491 | 0.60491 | 0.60491 | 0.0 | 84.12 Neigh | 0.0069857 | 0.0069857 | 0.0069857 | 0.0 | 0.97 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 3.34 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.16 Other | | 0.08182 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391062 -410.40203 -410.40203 36.96945 91.975489 -56.99904 75.9319 -410.40203 0 391100 -410.40205 -410.40205 -0.51174345 0.53607975 -1.2910617 -0.78024836 -410.40205 0 391200 -410.40205 -410.40205 -0.043315462 -0.1334339 -0.004646726 0.0081342429 -410.40205 0 391300 -410.40205 -410.40205 -0.014089189 -0.07988566 0.02127958 0.016338512 -410.40205 0 391400 -410.40205 -410.40205 -0.075860828 -0.1224922 0.068127646 -0.17321793 -410.40205 0 391500 -410.40205 -410.40205 -0.0012343329 -0.0048037214 0.0022569136 -0.0011561909 -410.40205 0 391600 -410.40205 -410.40205 -5.4818887e-05 -0.00012876836 -1.960053e-05 -1.6087772e-05 -410.40205 0 391700 -410.40205 -410.40205 -2.9676759e-07 -2.0046297e-07 -3.4215294e-07 -3.4768685e-07 -410.40205 0 391761 -410.40205 -410.40205 -1.3170264e-08 -7.897241e-08 2.8427491e-08 1.1034126e-08 -410.40205 0 Loop time of 0.49445 on 1 procs for 699 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40202697 -410.402050293 -410.402050293 Force two-norm initial, final = 0.114351 7.95931e-11 Force max component initial, final = 0.0786848 6.75586e-11 Final line search alpha, max atom move = 1 6.75586e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41666 | 0.41666 | 0.41666 | 0.0 | 84.27 Neigh | 0.0052326 | 0.0052326 | 0.0052326 | 0.0 | 1.06 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.37 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.14 Other | | 0.05502 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391761 -410.37987 -410.37987 20.915065 -40.378685 -40.082399 143.20628 -410.37987 0 391800 -410.38008 -410.38008 1.3970809 9.0265957 10.694617 -15.52997 -410.38008 0 391900 -410.38009 -410.38009 0.12070142 0.79686889 -0.82413136 0.38936674 -410.38009 0 392000 -410.38009 -410.38009 -0.0014729868 -0.020471365 0.01070301 0.0053493951 -410.38009 0 392100 -410.38009 -410.38009 -0.0012766285 0.0020175244 -0.0042453037 -0.0016021063 -410.38009 0 392140 -410.38009 -410.38009 9.7726882e-05 0.0010302018 -0.00081999626 8.2975137e-05 -410.38009 0 Loop time of 0.287284 on 1 procs for 379 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379872543 -410.38008584 -410.38008584 Force two-norm initial, final = 0.146879 1.20315e-06 Force max component initial, final = 0.122516 8.81416e-07 Final line search alpha, max atom move = 1 8.81416e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23851 | 0.23851 | 0.23851 | 0.0 | 83.02 Neigh | 0.0063033 | 0.0063033 | 0.0063033 | 0.0 | 2.19 Comm | 0.0097659 | 0.0097659 | 0.0097659 | 0.0 | 3.40 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.15 Other | | 0.03222 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392140 -410.33466 -410.33466 90.169013 -118.85459 -3.2574204 392.61905 -410.33466 0 392200 -410.3357 -410.3357 -10.366047 7.3581022 -23.051851 -15.404392 -410.3357 0 392300 -410.33572 -410.33572 -2.3057109 -2.9449365 -3.0257172 -0.9464791 -410.33572 0 392400 -410.33572 -410.33572 -0.6716036 -0.21860261 -0.18468225 -1.611526 -410.33572 0 392500 -410.33572 -410.33572 0.48422143 0.83238677 0.165324 0.45495352 -410.33572 0 392600 -410.33572 -410.33572 0.22790936 0.74777406 -0.10715315 0.043107172 -410.33572 0 392700 -410.33572 -410.33572 0.38056739 0.4627748 0.15173501 0.52719235 -410.33572 0 392800 -410.33572 -410.33572 0.32255323 -0.25524446 0.79326471 0.42963944 -410.33572 0 392900 -410.33572 -410.33572 -0.017745249 0.24913 0.55235506 -0.8547208 -410.33572 0 393000 -410.33572 -410.33572 0.0018855706 0.021454665 -0.0047874968 -0.011010456 -410.33572 0 393100 -410.33572 -410.33572 0.00090685084 0.00088088774 0.00064726547 0.0011923993 -410.33572 0 393200 -410.33572 -410.33572 1.2249773e-06 -6.5861825e-06 2.7662523e-05 -1.7401409e-05 -410.33572 0 393300 -410.33572 -410.33572 5.2752219e-08 2.1057374e-08 7.428878e-08 6.2910503e-08 -410.33572 0 393381 -410.33572 -410.33572 -5.8398941e-09 -7.732816e-09 -5.0948132e-09 -4.6920531e-09 -410.33572 0 Loop time of 0.918319 on 1 procs for 1241 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334656185 -410.33572088 -410.33572088 Force two-norm initial, final = 0.375979 1.06891e-11 Force max component initial, final = 0.3359 6.61715e-12 Final line search alpha, max atom move = 1 6.61715e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76808 | 0.76808 | 0.76808 | 0.0 | 83.64 Neigh | 0.014447 | 0.014447 | 0.014447 | 0.0 | 1.57 Comm | 0.030909 | 0.030909 | 0.030909 | 0.0 | 3.37 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.15 Other | | 0.1033 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393381 -410.27161 -410.27161 178.34405 -181.85355 31.020245 685.86546 -410.27161 0 393400 -410.27368 -410.27368 50.448108 110.54388 132.7443 -91.943859 -410.27368 0 393500 -410.27396 -410.27396 0.28720797 -8.9075459 12.114814 -2.3456444 -410.27396 0 393600 -410.27396 -410.27396 -0.38553304 -0.22134372 0.79106102 -1.7263164 -410.27396 0 393700 -410.27396 -410.27396 0.054710654 0.10003575 -0.033276242 0.097372453 -410.27396 0 393800 -410.27396 -410.27396 0.0074979655 0.013647082 0.044048442 -0.035201627 -410.27396 0 393900 -410.27396 -410.27396 0.0003200272 0.00095540046 0.0025981645 -0.0025934834 -410.27396 0 394000 -410.27396 -410.27396 1.8547445e-05 -0.00010974257 0.00024374867 -7.8363769e-05 -410.27396 0 394100 -410.27396 -410.27396 7.7097182e-07 -1.2018253e-05 -1.3938396e-05 2.8269564e-05 -410.27396 0 394200 -410.27396 -410.27396 6.0900906e-08 7.1476231e-08 7.2380923e-08 3.8845564e-08 -410.27396 0 394278 -410.27396 -410.27396 9.9893115e-10 -7.0091327e-10 -3.7248789e-10 4.0701946e-09 -410.27396 0 Loop time of 0.712718 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271606608 -410.273961911 -410.273961911 Force two-norm initial, final = 0.637594 3.80821e-12 Force max component initial, final = 0.586829 3.48188e-12 Final line search alpha, max atom move = 1 3.48188e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57568 | 0.57568 | 0.57568 | 0.0 | 80.77 Neigh | 0.032726 | 0.032726 | 0.032726 | 0.0 | 4.59 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 3.52 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.15 Other | | 0.07801 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394278 -410.1987 -410.1987 182.71331 -265.29615 8.8131474 804.62295 -410.1987 0 394300 -410.2015 -410.2015 13.93321 51.760519 -85.714566 75.753675 -410.2015 0 394400 -410.20175 -410.20175 10.651139 13.220512 11.585061 7.1478455 -410.20175 0 394500 -410.20176 -410.20176 -2.2903619 -1.4116208 -2.9302371 -2.5292279 -410.20176 0 394600 -410.20176 -410.20176 -0.37638624 -0.1193463 0.43734042 -1.4471528 -410.20176 0 394700 -410.20176 -410.20176 0.00034576955 -0.086679204 0.019773944 0.06794257 -410.20176 0 394800 -410.20176 -410.20176 0.00087328718 -0.0022340491 0.0057191368 -0.00086522612 -410.20176 0 394900 -410.20176 -410.20176 -1.1800732e-05 4.3493164e-05 -4.2378667e-05 -3.6516693e-05 -410.20176 0 395000 -410.20176 -410.20176 5.4514193e-07 5.7474981e-07 5.4754654e-07 5.1312943e-07 -410.20176 0 395063 -410.20176 -410.20176 1.0950748e-08 1.1988114e-08 1.0774591e-08 1.0089539e-08 -410.20176 0 Loop time of 0.641571 on 1 procs for 785 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19869924 -410.20176361 -410.20176361 Force two-norm initial, final = 0.758478 1.96907e-11 Force max component initial, final = 0.688546 1.0263e-11 Final line search alpha, max atom move = 1 1.0263e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50977 | 0.50977 | 0.50977 | 0.0 | 79.46 Neigh | 0.038199 | 0.038199 | 0.038199 | 0.0 | 5.95 Comm | 0.022852 | 0.022852 | 0.022852 | 0.0 | 3.56 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.14 Other | | 0.06969 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395063 -410.12185 -410.12185 244.22074 -241.03718 77.170928 896.52847 -410.12185 0 395100 -410.12532 -410.12532 0.47621828 -1.8663217 0.58100661 2.7139699 -410.12532 0 395200 -410.12552 -410.12552 0.026730009 1.6002952 3.3323527 -4.8524579 -410.12552 0 395300 -410.12552 -410.12552 -1.2111441 -2.6292169 -2.4509994 1.4467841 -410.12552 0 395400 -410.12552 -410.12552 -0.15924163 0.41117929 0.25923888 -1.1481431 -410.12552 0 395500 -410.12552 -410.12552 -0.0057657667 0.080887576 -0.11420013 0.016015258 -410.12552 0 395600 -410.12552 -410.12552 0.00013356769 0.00058659986 -0.00029973304 0.00011383627 -410.12552 0 395700 -410.12552 -410.12552 1.2413932e-06 4.3430224e-07 2.2217433e-06 1.0681339e-06 -410.12552 0 395767 -410.12552 -410.12552 4.2718451e-07 3.0227458e-07 6.1893863e-07 3.6034032e-07 -410.12552 0 Loop time of 0.536762 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121846772 -410.125523238 -410.125523238 Force two-norm initial, final = 0.834088 6.66913e-10 Force max component initial, final = 0.767316 5.29813e-10 Final line search alpha, max atom move = 1 5.29813e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43767 | 0.43767 | 0.43767 | 0.0 | 81.54 Neigh | 0.022092 | 0.022092 | 0.022092 | 0.0 | 4.12 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 3.46 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.14 Other | | 0.05755 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395767 -410.04675 -410.04675 244.72744 -243.46591 81.990637 895.65758 -410.04675 0 395800 -410.05019 -410.05019 -8.9601621 -5.868174 4.2923034 -25.304616 -410.05019 0 395900 -410.05034 -410.05034 1.2290932 0.92640898 0.98368528 1.7771854 -410.05034 0 396000 -410.05034 -410.05034 -0.086095716 0.47781106 -0.81945152 0.083353308 -410.05034 0 396100 -410.05034 -410.05034 -0.0083738755 0.085215687 0.16993004 -0.28026736 -410.05034 0 396196 -410.05034 -410.05034 0.035318468 0.046146923 0.068496536 -0.0086880559 -410.05034 0 Loop time of 0.342866 on 1 procs for 429 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.046749139 -410.050337125 -410.050337125 Force two-norm initial, final = 0.833497 7.29481e-05 Force max component initial, final = 0.766735 5.86464e-05 Final line search alpha, max atom move = 1 5.86464e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26782 | 0.26782 | 0.26782 | 0.0 | 78.11 Neigh | 0.025943 | 0.025943 | 0.025943 | 0.0 | 7.57 Comm | 0.012718 | 0.012718 | 0.012718 | 0.0 | 3.71 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.13 Other | | 0.03586 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396196 -409.97754 -409.97754 252.1062 -187.23715 90.048497 853.50726 -409.97754 0 396200 -409.97846 -409.97846 -588.06241 -753.72705 -1234.5848 224.12462 -409.97846 0 396300 -409.98073 -409.98073 -0.91867571 0.60446185 -0.5078608 -2.8526282 -409.98073 0 396400 -409.98074 -409.98074 -0.29004058 -0.070001633 -1.1055554 0.3054353 -409.98074 0 396500 -409.98074 -409.98074 -0.028748326 -0.02232013 0.0055628763 -0.069487724 -409.98074 0 396600 -409.98074 -409.98074 -0.0050003593 -0.00038547798 -0.008502041 -0.0061135588 -409.98074 0 396700 -409.98074 -409.98074 -3.3632003e-05 -0.00018523487 7.4247908e-06 7.6914075e-05 -409.98074 0 396800 -409.98074 -409.98074 -3.0296329e-06 -4.0512394e-06 -3.2726943e-06 -1.764965e-06 -409.98074 0 396815 -409.98074 -409.98074 3.1449069e-06 3.1414525e-06 2.9994477e-06 3.2938205e-06 -409.98074 0 Loop time of 0.486118 on 1 procs for 619 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.977538171 -409.980737247 -409.980737247 Force two-norm initial, final = 0.785901 5.9684e-09 Force max component initial, final = 0.730813 2.81996e-09 Final line search alpha, max atom move = 1 2.81996e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38565 | 0.38565 | 0.38565 | 0.0 | 79.33 Neigh | 0.030075 | 0.030075 | 0.030075 | 0.0 | 6.19 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 3.60 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.14 Other | | 0.05208 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396815 -409.91818 -409.91818 222.5538 -166.1709 80.248418 753.58388 -409.91818 0 396900 -409.92064 -409.92064 -1.5266909 0.71641917 -1.6203553 -3.6761365 -409.92064 0 397000 -409.92066 -409.92066 1.2685914 -1.1154166 3.7635671 1.1576238 -409.92066 0 397100 -409.92066 -409.92066 0.26600107 0.047138701 0.23412589 0.51673861 -409.92066 0 397200 -409.92066 -409.92066 -0.052114463 -0.093857253 -0.14912899 0.086642849 -409.92066 0 397300 -409.92066 -409.92066 -0.0060363223 0.077814223 0.051938487 -0.14786168 -409.92066 0 397373 -409.92066 -409.92066 9.8596434e-05 0.00036243939 8.733949e-05 -0.00015398958 -409.92066 0 Loop time of 0.459811 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918180719 -409.920656154 -409.920656154 Force two-norm initial, final = 0.693711 7.03717e-07 Force max component initial, final = 0.645403 3.1052e-07 Final line search alpha, max atom move = 1 3.1052e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36128 | 0.36128 | 0.36128 | 0.0 | 78.57 Neigh | 0.031602 | 0.031602 | 0.031602 | 0.0 | 6.87 Comm | 0.016766 | 0.016766 | 0.016766 | 0.0 | 3.65 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.14 Other | | 0.04944 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397373 -409.86929 -409.86929 159.479 -172.37451 54.435843 596.37566 -409.86929 0 397400 -409.8709 -409.8709 -30.345656 12.950933 -51.953231 -52.03467 -409.8709 0 397500 -409.87105 -409.87105 -5.7658319 -8.0645632 -4.8725368 -4.3603959 -409.87105 0 397600 -409.87106 -409.87106 0.019643093 -2.0204794 -0.077136789 2.1565455 -409.87106 0 397700 -409.87106 -409.87106 0.066958622 0.042341404 0.075036671 0.083497792 -409.87106 0 397800 -409.87106 -409.87106 0.001906929 0.001516822 0.0022464843 0.0019574808 -409.87106 0 397823 -409.87106 -409.87106 -5.392791e-06 -2.5065689e-05 -1.8047378e-05 2.6934694e-05 -409.87106 0 Loop time of 0.354574 on 1 procs for 450 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.869290469 -409.871060628 -409.871060628 Force two-norm initial, final = 0.557139 8.47055e-08 Force max component initial, final = 0.51087 2.30706e-08 Final line search alpha, max atom move = 1 2.30706e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27336 | 0.27336 | 0.27336 | 0.0 | 77.10 Neigh | 0.030959 | 0.030959 | 0.030959 | 0.0 | 8.73 Comm | 0.013229 | 0.013229 | 0.013229 | 0.0 | 3.73 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.14 Other | | 0.03644 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397823 -409.83248 -409.83248 122.44788 -125.52489 41.149591 451.71893 -409.83248 0 397900 -409.83358 -409.83358 -8.6370821 -14.196461 -7.5738181 -4.1409674 -409.83358 0 398000 -409.8336 -409.8336 -2.041365 0.24472373 -2.8679697 -3.5008491 -409.8336 0 398100 -409.8336 -409.8336 -1.2529265 -1.8670292 -0.51757729 -1.3741729 -409.8336 0 398200 -409.8336 -409.8336 0.67314658 0.63059745 1.2567426 0.13209968 -409.8336 0 398300 -409.8336 -409.8336 0.0055588204 -0.24875628 0.33039886 -0.06496612 -409.8336 0 398400 -409.8336 -409.8336 8.753606e-05 0.0010451561 -0.0016916341 0.00090908618 -409.8336 0 398500 -409.8336 -409.8336 -6.2747547e-07 -1.8425528e-07 -6.6853747e-07 -1.0296337e-06 -409.8336 0 398600 -409.8336 -409.8336 1.96709e-08 -1.3032054e-07 9.3487649e-08 9.5845597e-08 -409.8336 0 398604 -409.8336 -409.8336 1.5558555e-07 1.7580942e-07 9.8219878e-08 1.9272736e-07 -409.8336 0 Loop time of 0.606481 on 1 procs for 781 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832480198 -409.833598312 -409.833598312 Force two-norm initial, final = 0.420843 2.39811e-10 Force max component initial, final = 0.387031 1.65116e-10 Final line search alpha, max atom move = 1 1.65116e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49463 | 0.49463 | 0.49463 | 0.0 | 81.56 Neigh | 0.022122 | 0.022122 | 0.022122 | 0.0 | 3.65 Comm | 0.021282 | 0.021282 | 0.021282 | 0.0 | 3.51 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.15 Other | | 0.06736 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398604 -409.80832 -409.80832 84.723085 -74.625382 27.34717 301.44747 -409.80832 0 398700 -409.80873 -409.80873 1.6038732 3.4526666 -1.4123549 2.7713079 -409.80873 0 398800 -409.80873 -409.80873 0.36587797 0.61954509 0.67151964 -0.19343082 -409.80873 0 398900 -409.80873 -409.80873 -0.27131099 -0.076084637 -0.77214508 0.034296756 -409.80873 0 399000 -409.80873 -409.80873 -0.0082289746 -0.060324268 0.0061826318 0.029454712 -409.80873 0 399100 -409.80873 -409.80873 -0.0011959605 0.0047369125 -0.011189937 0.0028651434 -409.80873 0 399200 -409.80873 -409.80873 -0.00059015147 -0.00057148969 -0.00023898391 -0.00095998082 -409.80873 0 399300 -409.80873 -409.80873 -0.00013998598 -7.6814788e-05 4.0053439e-05 -0.0003831966 -409.80873 0 399400 -409.80873 -409.80873 -2.7770549e-09 1.5001494e-09 3.801605e-09 -1.3632919e-08 -409.80873 0 399500 -409.80873 -409.80873 5.0716404e-10 5.3675799e-09 6.0228149e-09 -9.8689027e-09 -409.80873 0 399552 -409.80873 -409.80873 1.0966612e-09 -1.1188635e-09 3.1114331e-09 1.2974142e-09 -409.80873 0 Loop time of 0.716501 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.808319161 -409.808731728 -409.808731728 Force two-norm initial, final = 0.278854 4.43604e-12 Force max component initial, final = 0.258321 2.6665e-12 Final line search alpha, max atom move = 1 2.6665e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59451 | 0.59451 | 0.59451 | 0.0 | 82.97 Neigh | 0.014796 | 0.014796 | 0.014796 | 0.0 | 2.07 Comm | 0.024607 | 0.024607 | 0.024607 | 0.0 | 3.43 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.15 Other | | 0.08132 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399552 -409.79706 -409.79706 83.445048 67.459313 13.827529 169.0483 -409.79706 0 399600 -409.79719 -409.79719 1.2367786 -1.6059989 0.93514086 4.3811939 -409.79719 0 399700 -409.7972 -409.7972 2.1814255 2.3306152 2.7075582 1.506103 -409.7972 0 399800 -409.7972 -409.7972 1.1313301 1.2296667 0.85733416 1.3069894 -409.7972 0 399900 -409.7972 -409.7972 0.87462935 0.53812816 1.0073188 1.0784411 -409.7972 0 400000 -409.7972 -409.7972 0.0053475175 -0.014199246 0.031990259 -0.001748461 -409.7972 0 400100 -409.7972 -409.7972 0.0001051947 0.00012899364 9.7317136e-05 8.9273323e-05 -409.7972 0 400200 -409.7972 -409.7972 -1.1740818e-05 -8.7558138e-06 -9.7695328e-06 -1.6697106e-05 -409.7972 0 400300 -409.7972 -409.7972 5.4107419e-09 -6.2570682e-08 -7.9832113e-08 1.5863502e-07 -409.7972 0 400400 -409.7972 -409.7972 -4.6818828e-09 -1.0160796e-08 -9.830333e-10 -2.9018192e-09 -409.7972 0 400422 -409.7972 -409.7972 5.6524023e-10 -5.4214907e-10 -4.1710625e-10 2.654976e-09 -409.7972 0 Loop time of 0.640414 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.797057613 -409.797196506 -409.797196506 Force two-norm initial, final = 0.163095 2.84213e-12 Force max component initial, final = 0.144876 2.27539e-12 Final line search alpha, max atom move = 1 2.27539e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5365 | 0.5365 | 0.5365 | 0.0 | 83.77 Neigh | 0.008347 | 0.008347 | 0.008347 | 0.0 | 1.30 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 3.40 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.04 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.16 Other | | 0.07259 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400422 -409.7988 -409.7988 -5.0626076 9.017481 -3.5466694 -20.658634 -409.7988 0 400500 -409.79881 -409.79881 -0.48078566 -1.5675324 -0.73865063 0.8638261 -409.79881 0 400600 -409.79881 -409.79881 -1.1087669 0.64741516 -2.2931886 -1.6805274 -409.79881 0 400700 -409.79882 -409.79882 -0.39888439 0.24540683 -1.0881296 -0.3539304 -409.79882 0 400800 -409.79882 -409.79882 -0.50379766 -0.68807956 -0.51907 -0.30424344 -409.79882 0 400900 -409.79882 -409.79882 -0.07480096 -0.036259109 -0.051900551 -0.13624322 -409.79882 0 401000 -409.79882 -409.79882 0.018133698 0.016599191 0.010968302 0.026833601 -409.79882 0 401083 -409.79882 -409.79882 0.00030541351 0.0028556981 -0.00015374785 -0.0017857097 -409.79882 0 Loop time of 0.480438 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.79880471 -409.798815059 -409.798815059 Force two-norm initial, final = 0.023163 5.1255e-06 Force max component initial, final = 0.017706 2.44752e-06 Final line search alpha, max atom move = 1 2.44752e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40546 | 0.40546 | 0.40546 | 0.0 | 84.39 Neigh | 0.0029218 | 0.0029218 | 0.0029218 | 0.0 | 0.61 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 3.41 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.04 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.14 Other | | 0.05482 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401083 -409.81384 -409.81384 -94.844269 -55.434355 -20.404969 -208.69348 -409.81384 0 401100 -409.81402 -409.81402 8.6796056 9.2150859 6.891348 9.9323828 -409.81402 0 401200 -409.81404 -409.81404 -2.008053 -6.5331762 -1.1993415 1.7083586 -409.81404 0 401300 -409.81404 -409.81404 -0.4913316 -1.9844301 -0.019175621 0.52961092 -409.81404 0 401400 -409.81404 -409.81404 -0.2243705 -0.72220948 0.54654917 -0.49745118 -409.81404 0 401500 -409.81404 -409.81404 0.072161409 0.04851511 -0.09572846 0.26369758 -409.81404 0 401584 -409.81404 -409.81404 0.018905504 0.0020520174 0.014830034 0.039834461 -409.81404 0 Loop time of 0.370077 on 1 procs for 501 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.81383753 -409.81404222 -409.81404222 Force two-norm initial, final = 0.193875 4.26176e-05 Force max component initial, final = 0.178865 3.41405e-05 Final line search alpha, max atom move = 1 3.41405e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30379 | 0.30379 | 0.30379 | 0.0 | 82.09 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 3.10 Comm | 0.01288 | 0.01288 | 0.01288 | 0.0 | 3.48 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.15 Other | | 0.04125 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401584 -409.84161 -409.84161 -91.833599 89.013474 -33.193676 -331.32059 -409.84161 0 401600 -409.84205 -409.84205 36.56899 152.01371 7.1246833 -49.43142 -409.84205 0 401700 -409.84212 -409.84212 0.16786825 1.6357322 -0.1684298 -0.9636976 -409.84212 0 401800 -409.84212 -409.84212 -0.37552578 -0.54006118 -0.30772139 -0.27879476 -409.84212 0 401900 -409.84212 -409.84212 -2.0050598e-06 -0.00014958652 -0.00084443635 0.00098800769 -409.84212 0 402000 -409.84212 -409.84212 -3.0640373e-08 -1.9824291e-07 2.3642352e-07 -1.3010173e-07 -409.84212 0 402100 -409.84212 -409.84212 -1.1796343e-09 -1.8346528e-09 -4.7916417e-10 -1.2250858e-09 -409.84212 0 402149 -409.84212 -409.84212 -2.689894e-09 -2.3718035e-09 -3.896126e-09 -1.8017525e-09 -409.84212 0 Loop time of 0.440258 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.841608206 -409.842117432 -409.842117432 Force two-norm initial, final = 0.307786 4.47073e-12 Force max component initial, final = 0.28394 3.3387e-12 Final line search alpha, max atom move = 1 3.3387e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36319 | 0.36319 | 0.36319 | 0.0 | 82.49 Neigh | 0.01116 | 0.01116 | 0.01116 | 0.0 | 2.53 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.43 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.14 Other | | 0.05007 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402149 -409.88099 -409.88099 -128.67354 131.45993 -46.680967 -470.7996 -409.88099 0 402200 -409.882 -409.882 11.89251 2.2843806 12.297291 21.095858 -409.882 0 402300 -409.88203 -409.88203 0.32428658 -1.5225012 -0.78160231 3.2769633 -409.88203 0 402400 -409.88203 -409.88203 -0.241997 0.31804055 -0.50386206 -0.54016948 -409.88203 0 402500 -409.88203 -409.88203 -0.38396941 -0.42875278 -0.45791442 -0.26524103 -409.88203 0 402600 -409.88203 -409.88203 0.024615693 0.014757551 0.036827881 0.022261647 -409.88203 0 402700 -409.88203 -409.88203 1.1205958e-05 -1.2481012e-05 6.4641726e-05 -1.854284e-05 -409.88203 0 402800 -409.88203 -409.88203 1.0918737e-08 3.6936243e-08 1.5652702e-07 -1.6070705e-07 -409.88203 0 402889 -409.88203 -409.88203 3.0944706e-09 3.4379785e-09 1.4804381e-08 -8.9589479e-09 -409.88203 0 Loop time of 0.569208 on 1 procs for 740 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880992651 -409.882029304 -409.882029304 Force two-norm initial, final = 0.43838 1.59994e-11 Force max component initial, final = 0.403434 1.26847e-11 Final line search alpha, max atom move = 1 1.26847e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46231 | 0.46231 | 0.46231 | 0.0 | 81.22 Neigh | 0.023106 | 0.023106 | 0.023106 | 0.0 | 4.06 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 3.49 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.15 Other | | 0.06291 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402889 -409.93119 -409.93119 -161.24503 169.06295 -58.170475 -594.62757 -409.93119 0 402900 -409.9326 -409.9326 -156.75663 -203.01858 -89.653884 -177.59741 -409.9326 0 403000 -409.93286 -409.93286 10.046474 10.277332 5.0703208 14.791769 -409.93286 0 403100 -409.93287 -409.93287 0.0041859648 -0.15443896 0.04518033 0.12181652 -409.93287 0 403200 -409.93287 -409.93287 -0.00024898366 0.001318482 0.0018508056 -0.0039162386 -409.93287 0 403300 -409.93287 -409.93287 6.8825082e-07 -7.2283436e-06 -8.251615e-06 1.7544711e-05 -409.93287 0 403400 -409.93287 -409.93287 -4.7345253e-08 -1.277465e-07 -2.8725121e-09 -1.1416748e-08 -409.93287 0 403477 -409.93287 -409.93287 7.7861413e-10 -1.6832948e-08 7.659298e-09 1.1509493e-08 -409.93287 0 Loop time of 0.451467 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.931187249 -409.932866899 -409.932866899 Force two-norm initial, final = 0.554445 2.32169e-11 Force max component initial, final = 0.509475 1.4418e-11 Final line search alpha, max atom move = 1 1.4418e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36432 | 0.36432 | 0.36432 | 0.0 | 80.70 Neigh | 0.019996 | 0.019996 | 0.019996 | 0.0 | 4.43 Comm | 0.016074 | 0.016074 | 0.016074 | 0.0 | 3.56 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.15 Other | | 0.05029 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403477 -409.99115 -409.99115 -211.39684 155.49525 -78.167971 -711.51779 -409.99115 0 403500 -409.99336 -409.99336 -8.0489803 -5.3718709 13.021523 -31.796593 -409.99336 0 403600 -409.9936 -409.9936 0.68151744 3.3061771 -1.3489458 0.087320999 -409.9936 0 403700 -409.9936 -409.9936 0.41355126 1.2026831 1.0343662 -0.99639549 -409.9936 0 403800 -409.9936 -409.9936 -0.16919966 -0.28320034 0.049872178 -0.27427082 -409.9936 0 403900 -409.9936 -409.9936 -0.14512384 -0.31132443 -0.021174292 -0.10287279 -409.9936 0 404000 -409.9936 -409.9936 -0.032280452 -0.047675583 -0.031935305 -0.017230467 -409.9936 0 404009 -409.9936 -409.9936 0.012050287 -0.0025684876 0.010366428 0.028352921 -409.9936 0 Loop time of 0.39579 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9911499 -409.993600308 -409.993600308 Force two-norm initial, final = 0.655202 2.97395e-05 Force max component initial, final = 0.609524 2.42912e-05 Final line search alpha, max atom move = 1 2.42912e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31879 | 0.31879 | 0.31879 | 0.0 | 80.55 Neigh | 0.019136 | 0.019136 | 0.019136 | 0.0 | 4.83 Comm | 0.014183 | 0.014183 | 0.014183 | 0.0 | 3.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.14 Other | | 0.043 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404009 -410.06019 -410.06019 -282.81566 137.63415 -87.317845 -898.7633 -410.06019 0 404100 -410.06364 -410.06364 16.973462 24.970353 24.193668 1.7563664 -410.06364 0 404200 -410.06371 -410.06371 -1.8490632 -0.6205948 -1.3054876 -3.6211073 -410.06371 0 404300 -410.06371 -410.06371 -0.028219921 -0.059452789 0.026099289 -0.051306263 -410.06371 0 404400 -410.06371 -410.06371 -0.0042160513 -0.0044989814 -0.0044469984 -0.0037021741 -410.06371 0 404500 -410.06371 -410.06371 -7.7738779e-07 -1.6281957e-06 -9.1939983e-07 2.1543216e-07 -410.06371 0 404600 -410.06371 -410.06371 1.4428746e-07 2.8294896e-07 8.9673451e-08 6.0239986e-08 -410.06371 0 404657 -410.06371 -410.06371 2.0052639e-09 1.3935175e-09 4.9181588e-09 -2.9588452e-10 -410.06371 0 Loop time of 0.511716 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060191331 -410.063707008 -410.063707008 Force two-norm initial, final = 0.812405 1.1235e-11 Force max component initial, final = 0.769766 4.2113e-12 Final line search alpha, max atom move = 1 4.2113e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40263 | 0.40263 | 0.40263 | 0.0 | 78.68 Neigh | 0.034678 | 0.034678 | 0.034678 | 0.0 | 6.78 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 3.62 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.15 Other | | 0.05497 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404657 -410.13582 -410.13582 -272.71119 190.05168 -76.971867 -931.21337 -410.13582 0 404700 -410.13948 -410.13948 -79.90043 -19.86496 -146.09077 -73.745566 -410.13948 0 404800 -410.13968 -410.13968 -9.4587698 -0.02016903 -6.0462618 -22.309879 -410.13968 0 404900 -410.13968 -410.13968 -0.3271145 -0.077669561 -0.37556397 -0.52810998 -410.13968 0 405000 -410.13968 -410.13968 -0.04925833 -0.43574099 0.98366145 -0.69569545 -410.13968 0 405100 -410.13968 -410.13968 -0.0020244494 0.031470916 0.0013593004 -0.038903565 -410.13968 0 405200 -410.13968 -410.13968 -2.3378325e-05 0.00022239273 -6.3861906e-05 -0.0002286658 -410.13968 0 405299 -410.13968 -410.13968 6.4374436e-09 3.032575e-08 -3.9889124e-07 3.8787782e-07 -410.13968 0 Loop time of 0.514944 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.135823039 -410.139684788 -410.139684788 Force two-norm initial, final = 0.847982 6.34633e-10 Force max component initial, final = 0.797346 3.41477e-10 Final line search alpha, max atom move = 1 3.41477e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39473 | 0.39473 | 0.39473 | 0.0 | 76.66 Neigh | 0.046018 | 0.046018 | 0.046018 | 0.0 | 8.94 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 3.75 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.14 Other | | 0.05404 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405299 -410.21293 -410.21293 -205.77038 238.8296 -40.183998 -815.95674 -410.21293 0 405300 -410.21311 -410.21311 249.45341 356.59563 246.80614 144.95846 -410.21311 0 405400 -410.21629 -410.21629 -9.9067078 -21.210436 12.74968 -21.259367 -410.21629 0 405500 -410.2163 -410.2163 -1.0240454 -0.62839517 -1.2445423 -1.1991987 -410.2163 0 405600 -410.2163 -410.2163 -0.42099226 -0.18676839 -0.58935459 -0.48685379 -410.2163 0 405700 -410.2163 -410.2163 -0.28983596 0.21576132 -0.33095785 -0.75431136 -410.2163 0 405800 -410.2163 -410.2163 -0.057019402 -0.06644591 -0.15533154 0.050719247 -410.2163 0 405831 -410.2163 -410.2163 0.036536347 0.066868403 0.056216084 -0.013475445 -410.2163 0 Loop time of 0.424135 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212928655 -410.216296496 -410.216296496 Force two-norm initial, final = 0.760917 7.81242e-05 Force max component initial, final = 0.698479 5.72145e-05 Final line search alpha, max atom move = 1 5.72145e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33126 | 0.33126 | 0.33126 | 0.0 | 78.10 Neigh | 0.03079 | 0.03079 | 0.03079 | 0.0 | 7.26 Comm | 0.015509 | 0.015509 | 0.015509 | 0.0 | 3.66 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.14 Other | | 0.04587 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405831 -410.28504 -410.28504 -170.00276 232.82491 -5.9304897 -736.90269 -410.28504 0 405900 -410.28776 -410.28776 -6.0060491 -13.083504 -13.43132 8.4966765 -410.28776 0 406000 -410.28783 -410.28783 0.14232664 0.070425984 -0.24787899 0.60443293 -410.28783 0 406100 -410.28783 -410.28783 2.6395351 3.6379528 3.0024666 1.278186 -410.28783 0 406200 -410.28783 -410.28783 -0.80383861 0.15051032 -1.0382146 -1.5238115 -410.28783 0 406300 -410.28783 -410.28783 0.0053895003 0.0090727714 0.030728291 -0.023632562 -410.28783 0 406400 -410.28783 -410.28783 0.0056717899 -0.02608923 0.025970039 0.017134561 -410.28783 0 406500 -410.28783 -410.28783 -0.00066909749 -0.0017242114 -0.00018240776 -0.00010067333 -410.28783 0 406600 -410.28783 -410.28783 3.2622571e-07 3.70878e-07 3.7853858e-07 2.2926053e-07 -410.28783 0 406700 -410.28783 -410.28783 -1.2826306e-08 -1.6057479e-08 -6.3148686e-09 -1.6106571e-08 -410.28783 0 406761 -410.28783 -410.28783 9.9375607e-09 1.0659554e-08 1.1895496e-08 7.2576313e-09 -410.28783 0 Loop time of 0.737473 on 1 procs for 930 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285040494 -410.287831292 -410.287831292 Force two-norm initial, final = 0.691177 1.55213e-11 Force max component initial, final = 0.630674 1.01794e-11 Final line search alpha, max atom move = 1 1.01794e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58936 | 0.58936 | 0.58936 | 0.0 | 79.92 Neigh | 0.03805 | 0.03805 | 0.03805 | 0.0 | 5.16 Comm | 0.026638 | 0.026638 | 0.026638 | 0.0 | 3.61 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.15 Other | | 0.08213 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406761 -410.34537 -410.34537 -131.06313 172.90605 -36.040905 -530.05454 -410.34537 0 406800 -410.3471 -410.3471 4.4014108 41.978162 -14.197725 -14.576205 -410.3471 0 406900 -410.34723 -410.34723 -1.1350967 -1.0867973 -1.5852841 -0.73320866 -410.34723 0 407000 -410.34723 -410.34723 -0.87528681 -0.91563455 -0.73492056 -0.97530533 -410.34723 0 407100 -410.34723 -410.34723 -0.099169724 -0.054419571 0.2083587 -0.45144831 -410.34723 0 407200 -410.34723 -410.34723 -0.0039304192 0.062901136 0.083533457 -0.15822585 -410.34723 0 407300 -410.34723 -410.34723 0.0005561792 0.00058315767 0.00074949488 0.00033588505 -410.34723 0 407400 -410.34723 -410.34723 1.9590812e-05 -0.00022452493 0.0002397675 4.3529858e-05 -410.34723 0 407500 -410.34723 -410.34723 2.3266636e-07 3.0775034e-06 -8.7054097e-07 -1.5089633e-06 -410.34723 0 407600 -410.34723 -410.34723 -6.3733529e-08 -2.5001469e-08 -7.4702214e-08 -9.1496904e-08 -410.34723 0 407700 -410.34723 -410.34723 -1.3039719e-09 -1.6689111e-09 3.9858038e-09 -6.2288084e-09 -410.34723 0 407800 -410.34723 -410.34723 4.6248344e-10 2.4367697e-09 1.2132146e-09 -2.262534e-09 -410.34723 0 Loop time of 0.785932 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345370442 -410.347233794 -410.347233794 Force two-norm initial, final = 0.506388 3.27057e-12 Force max component initial, final = 0.453572 2.08442e-12 Final line search alpha, max atom move = 1 2.08442e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6391 | 0.6391 | 0.6391 | 0.0 | 81.32 Neigh | 0.029514 | 0.029514 | 0.029514 | 0.0 | 3.76 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 3.53 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.03 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.14 Other | | 0.08825 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407800 -410.38769 -410.38769 -75.740137 111.02824 -3.5541693 -334.69448 -410.38769 0 407900 -410.38854 -410.38854 -2.8690278 -3.1810899 -2.9567056 -2.4692879 -410.38854 0 408000 -410.38854 -410.38854 -0.39917278 -0.36730193 -0.32750947 -0.50270695 -410.38854 0 408100 -410.38854 -410.38854 0.025430983 -0.038486375 0.047632841 0.067146483 -410.38854 0 408200 -410.38854 -410.38854 0.0056675476 0.0091877538 0.0009431911 0.0068716981 -410.38854 0 408300 -410.38854 -410.38854 2.8031561e-06 2.4567042e-06 2.5785532e-06 3.374211e-06 -410.38854 0 408400 -410.38854 -410.38854 1.9051939e-08 1.6204948e-08 3.9420999e-08 1.5298704e-09 -410.38854 0 408405 -410.38854 -410.38854 3.0581063e-08 4.8331894e-08 2.8968408e-08 1.4442888e-08 -410.38854 0 Loop time of 0.469246 on 1 procs for 605 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.387691687 -410.388544254 -410.388544254 Force two-norm initial, final = 0.32325 5.14959e-11 Force max component initial, final = 0.286356 4.13433e-11 Final line search alpha, max atom move = 1 4.13433e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37983 | 0.37983 | 0.37983 | 0.0 | 80.94 Neigh | 0.018616 | 0.018616 | 0.018616 | 0.0 | 3.97 Comm | 0.016969 | 0.016969 | 0.016969 | 0.0 | 3.62 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.15 Other | | 0.053 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408405 -410.40679 -410.40679 -12.817359 30.062518 34.362798 -102.87739 -410.40679 0 408500 -410.40692 -410.40692 0.73312524 -1.2372633 2.2224413 1.2141978 -410.40692 0 408600 -410.40692 -410.40692 -0.035835984 -0.0049430959 -0.39812557 0.29556072 -410.40692 0 408700 -410.40692 -410.40692 0.056120983 0.36832138 -0.29582344 0.095865012 -410.40692 0 408800 -410.40692 -410.40692 0.0002415886 0.00049147383 -0.0038157792 0.0040490712 -410.40692 0 408843 -410.40692 -410.40692 -3.5965583e-06 -9.6809122e-05 -0.00010452219 0.00019054164 -410.40692 0 Loop time of 0.328865 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406794209 -410.406917608 -410.406917608 Force two-norm initial, final = 0.108099 2.42676e-07 Force max component initial, final = 0.0880137 1.63019e-07 Final line search alpha, max atom move = 1 1.63019e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2695 | 0.2695 | 0.2695 | 0.0 | 81.95 Neigh | 0.0098214 | 0.0098214 | 0.0098214 | 0.0 | 2.99 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 3.51 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.16 Other | | 0.03737 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408843 -410.40034 -410.40034 -7.1744451 -116.71145 41.030017 54.158102 -410.40034 0 408900 -410.40038 -410.40038 -0.44861412 -3.8263716 1.3562573 1.1242719 -410.40038 0 409000 -410.40039 -410.40039 0.17007855 0.22043973 0.94332002 -0.65352411 -410.40039 0 409100 -410.40039 -410.40039 0.12618198 0.07064837 -0.24542464 0.5533222 -410.40039 0 409200 -410.40039 -410.40039 0.00063355363 0.039627594 0.020890397 -0.058617329 -410.40039 0 409300 -410.40039 -410.40039 -0.018270217 -0.023055552 -0.015261159 -0.01649394 -410.40039 0 409316 -410.40039 -410.40039 -0.0013106478 0.0007786858 0.00059439278 -0.005305022 -410.40039 0 Loop time of 0.35984 on 1 procs for 473 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400344229 -410.400385643 -410.400385643 Force two-norm initial, final = 0.117942 7.51307e-06 Force max component initial, final = 0.0998477 4.53831e-06 Final line search alpha, max atom move = 1 4.53831e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29831 | 0.29831 | 0.29831 | 0.0 | 82.90 Neigh | 0.0066578 | 0.0066578 | 0.0066578 | 0.0 | 1.85 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 3.50 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.15 Other | | 0.04166 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409316 -410.37122 -410.37122 22.51917 -200.68047 57.435363 210.80262 -410.37122 0 409400 -410.3716 -410.3716 -0.47156495 0.072887184 2.2634732 -3.7510552 -410.3716 0 409500 -410.3716 -410.3716 0.13704677 0.14938938 0.17372501 0.088025928 -410.3716 0 409600 -410.3716 -410.3716 0.070558248 0.16924831 0.044697189 -0.0022707583 -410.3716 0 409700 -410.3716 -410.3716 0.00016447211 -9.0851798e-05 0.0001807646 0.00040350354 -410.3716 0 409800 -410.3716 -410.3716 -5.7374479e-07 0.00034404414 -0.00035854382 1.2778444e-05 -410.3716 0 409811 -410.3716 -410.3716 -3.3442757e-05 -3.3756314e-06 -0.00011530789 1.8355256e-05 -410.3716 0 Loop time of 0.37746 on 1 procs for 495 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371219813 -410.371600133 -410.371600133 Force two-norm initial, final = 0.266771 1.06914e-07 Force max component initial, final = 0.180343 9.8641e-08 Final line search alpha, max atom move = 1 9.8641e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31088 | 0.31088 | 0.31088 | 0.0 | 82.36 Neigh | 0.0098319 | 0.0098319 | 0.0098319 | 0.0 | 2.60 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 3.47 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.15 Other | | 0.04299 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409811 -410.32334 -410.32334 97.441203 -238.95216 103.36335 427.91241 -410.32334 0 409900 -410.32452 -410.32452 -1.1563618 -1.693798 -1.3491944 -0.42609289 -410.32452 0 410000 -410.32453 -410.32453 -1.2334779 0.81659054 -1.278592 -3.2384321 -410.32453 0 410100 -410.32453 -410.32453 -0.9685191 -0.16658345 -2.573574 -0.16539981 -410.32453 0 410200 -410.32453 -410.32453 -0.18926298 -0.55313866 -0.31801016 0.30335987 -410.32453 0 410300 -410.32453 -410.32453 -0.054732887 -0.038122162 -0.09066298 -0.035413518 -410.32453 0 410400 -410.32453 -410.32453 -0.078402507 -0.16721344 -0.035065997 -0.032928082 -410.32453 0 410481 -410.32453 -410.32453 0.087470252 -0.035861764 0.15745766 0.14081486 -410.32453 0 Loop time of 0.506413 on 1 procs for 670 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323338398 -410.324531521 -410.324531521 Force two-norm initial, final = 0.451641 0.000191955 Force max component initial, final = 0.36609 0.000134706 Final line search alpha, max atom move = 1 0.000134706 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41038 | 0.41038 | 0.41038 | 0.0 | 81.04 Neigh | 0.021653 | 0.021653 | 0.021653 | 0.0 | 4.28 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 3.53 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.15 Other | | 0.05562 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410481 -410.26298 -410.26298 190.94818 -260.66314 143.85614 689.65155 -410.26298 0 410500 -410.26497 -410.26497 -186.49723 -106.53102 -259.88841 -193.07227 -410.26497 0 410600 -410.26523 -410.26523 3.7525796 5.1769111 5.8564895 0.22433832 -410.26523 0 410700 -410.26523 -410.26523 -0.47077118 -1.18404 -0.089641506 -0.13863201 -410.26523 0 410800 -410.26523 -410.26523 -0.052439167 -0.030766341 -0.080754346 -0.045796813 -410.26523 0 410900 -410.26523 -410.26523 -1.4996105e-06 -2.4731452e-05 2.2024549e-05 -1.7919285e-06 -410.26523 0 411000 -410.26523 -410.26523 9.2301381e-08 9.5138094e-08 2.0103818e-07 -1.9272133e-08 -410.26523 0 411100 -410.26523 -410.26523 -1.5096036e-08 -3.5053098e-08 -1.582324e-08 5.5882282e-09 -410.26523 0 411123 -410.26523 -410.26523 -3.2133757e-09 4.1354842e-09 -1.6595633e-08 2.8200217e-09 -410.26523 0 Loop time of 0.511525 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.262975016 -410.265233671 -410.265233671 Force two-norm initial, final = 0.669899 1.62015e-11 Force max component initial, final = 0.59006 1.41998e-11 Final line search alpha, max atom move = 1 1.41998e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41238 | 0.41238 | 0.41238 | 0.0 | 80.62 Neigh | 0.022408 | 0.022408 | 0.022408 | 0.0 | 4.38 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 3.56 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.14 Other | | 0.05764 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411123 -410.22213 -410.22213 132.69702 23.452498 -99.354234 473.9928 -410.22213 0 411200 -410.22317 -410.22317 5.9397567 0.78223859 16.699268 0.33776391 -410.22317 0 411300 -410.22318 -410.22318 1.325111 -0.071507985 0.64944929 3.3973916 -410.22318 0 411400 -410.22318 -410.22318 -0.96947705 -0.51193975 -1.646107 -0.75038445 -410.22318 0 411500 -410.22318 -410.22318 -0.06116936 -0.042887734 -0.081127283 -0.059493064 -410.22318 0 411600 -410.22318 -410.22318 -0.0022134366 -0.0057459465 0.00062663912 -0.0015210024 -410.22318 0 411700 -410.22318 -410.22318 -0.00086593085 -0.00096073528 -0.0019821254 0.00034506809 -410.22318 0 411800 -410.22318 -410.22318 -0.00021680351 -0.00032084162 -0.00020380927 -0.00012575963 -410.22318 0 411900 -410.22318 -410.22318 -1.9478802e-09 9.6784298e-10 -5.1334409e-09 -1.6780426e-09 -410.22318 0 411940 -410.22318 -410.22318 5.8698856e-10 -4.4683858e-09 8.8843625e-09 -2.655011e-09 -410.22318 0 Loop time of 0.605009 on 1 procs for 817 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.222125148 -410.2231819 -410.2231819 Force two-norm initial, final = 0.434649 1.19824e-11 Force max component initial, final = 0.405608 7.60416e-12 Final line search alpha, max atom move = 1 7.60416e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49695 | 0.49695 | 0.49695 | 0.0 | 82.14 Neigh | 0.017725 | 0.017725 | 0.017725 | 0.0 | 2.93 Comm | 0.021292 | 0.021292 | 0.021292 | 0.0 | 3.52 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.15 Other | | 0.06798 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411940 -410.15 -410.15 223.07523 -263.13077 117.13819 815.21826 -410.15 0 412000 -410.15303 -410.15303 17.784583 -2.4193198 79.009649 -23.23658 -410.15303 0 412100 -410.15308 -410.15308 -0.85768264 -2.4516759 0.66279888 -0.78417089 -410.15308 0 412200 -410.15308 -410.15308 -0.43386263 -0.096720796 -0.55686566 -0.64800142 -410.15308 0 412300 -410.15308 -410.15308 -0.58435569 -0.64837525 -0.47439104 -0.63030079 -410.15308 0 412400 -410.15308 -410.15308 -0.015072584 -0.011874717 -0.01251626 -0.020826774 -410.15308 0 412500 -410.15308 -410.15308 -0.00016028958 -0.0014563181 -0.0017444698 0.0027199191 -410.15308 0 412600 -410.15308 -410.15308 -2.6297729e-05 -2.9859223e-05 -5.8092378e-05 9.058415e-06 -410.15308 0 412700 -410.15308 -410.15308 -3.7371259e-09 4.9671629e-08 -9.1808984e-08 3.0925977e-08 -410.15308 0 412800 -410.15308 -410.15308 -6.8863273e-09 -3.2117022e-09 -1.6325775e-08 -1.1215046e-09 -410.15308 0 412870 -410.15308 -410.15308 7.9402133e-09 1.1160669e-08 4.8234911e-09 7.8364799e-09 -410.15308 0 Loop time of 0.70251 on 1 procs for 930 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150002177 -410.153078356 -410.153078356 Force two-norm initial, final = 0.77289 1.55261e-11 Force max component initial, final = 0.697683 9.55586e-12 Final line search alpha, max atom move = 1 9.55586e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57431 | 0.57431 | 0.57431 | 0.0 | 81.75 Neigh | 0.024323 | 0.024323 | 0.024323 | 0.0 | 3.46 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 3.51 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.14 Other | | 0.078 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412870 -410.08131 -410.08131 222.31277 -255.79852 114.06269 808.67414 -410.08131 0 412900 -410.08408 -410.08408 28.252494 -19.148668 73.662362 30.243789 -410.08408 0 413000 -410.08427 -410.08427 -0.69549489 -2.9983349 0.43603029 0.47581997 -410.08427 0 413100 -410.08427 -410.08427 -0.63055875 -1.425862 -0.57324865 0.10743441 -410.08427 0 413200 -410.08427 -410.08427 -0.090961505 -0.22822573 -0.093940712 0.049281929 -410.08427 0 413300 -410.08427 -410.08427 -0.050288106 -0.064313351 -0.046735758 -0.039815209 -410.08427 0 413400 -410.08427 -410.08427 -0.0039723721 -0.0037961242 -0.005449269 -0.0026717232 -410.08427 0 413500 -410.08427 -410.08427 -0.00018868195 -0.00025186782 -0.00018445345 -0.00012972459 -410.08427 0 413600 -410.08427 -410.08427 -5.9433719e-07 -4.88426e-07 -5.692047e-07 -7.2538087e-07 -410.08427 0 413700 -410.08427 -410.08427 1.479338e-08 6.876969e-09 2.0394956e-08 1.7108215e-08 -410.08427 0 413800 -410.08427 -410.08427 1.2757336e-09 -1.0995691e-09 -1.7866914e-09 6.7134613e-09 -410.08427 0 413844 -410.08427 -410.08427 2.0620139e-09 -3.9533784e-10 3.9043614e-09 2.6770181e-09 -410.08427 0 Loop time of 0.761005 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.081309952 -410.084271968 -410.084271968 Force two-norm initial, final = 0.764582 4.89692e-12 Force max component initial, final = 0.692216 3.34251e-12 Final line search alpha, max atom move = 1 3.34251e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62793 | 0.62793 | 0.62793 | 0.0 | 82.51 Neigh | 0.018385 | 0.018385 | 0.018385 | 0.0 | 2.42 Comm | 0.026475 | 0.026475 | 0.026475 | 0.0 | 3.48 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.15 Other | | 0.08685 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413844 -410.01862 -410.01862 228.73231 -190.1725 113.61031 762.75912 -410.01862 0 413900 -410.02111 -410.02111 58.861243 56.326805 34.110428 86.146497 -410.02111 0 414000 -410.02121 -410.02121 1.1109554 1.1922049 0.13879858 2.0018627 -410.02121 0 414100 -410.02121 -410.02121 0.13913517 1.9889387 -0.63431688 -0.93721634 -410.02121 0 414200 -410.02121 -410.02121 -0.30879423 -0.47138454 -0.19123207 -0.2637661 -410.02121 0 414300 -410.02121 -410.02121 -0.0013086997 0.00038221161 0.0040786834 -0.008386994 -410.02121 0 414400 -410.02121 -410.02121 -2.505929e-05 -0.00014974968 0.00034304804 -0.00026847624 -410.02121 0 414448 -410.02121 -410.02121 -1.9199852e-05 -1.8229224e-05 -2.1063959e-05 -1.8306372e-05 -410.02121 0 Loop time of 0.492051 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.018621397 -410.021208998 -410.021208998 Force two-norm initial, final = 0.710065 2.87414e-08 Force max component initial, final = 0.653044 1.80369e-08 Final line search alpha, max atom move = 1 1.80369e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38515 | 0.38515 | 0.38515 | 0.0 | 78.27 Neigh | 0.035531 | 0.035531 | 0.035531 | 0.0 | 7.22 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 3.63 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.14 Other | | 0.05267 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414448 -409.9658 -409.9658 198.81351 -161.79262 96.919615 661.31353 -409.9658 0 414500 -409.96767 -409.96767 -51.106073 -103.24285 -43.742602 -6.332765 -409.96767 0 414600 -409.96773 -409.96773 -0.92588614 -0.57509972 -3.6524769 1.4499182 -409.96773 0 414700 -409.96773 -409.96773 0.15674428 0.21673231 0.4050536 -0.15155307 -409.96773 0 414800 -409.96773 -409.96773 0.03008722 0.056769624 0.11319308 -0.07970104 -409.96773 0 414900 -409.96773 -409.96773 0.005723891 0.0053688578 0.006738006 0.0050648091 -409.96773 0 415000 -409.96773 -409.96773 2.2367544e-05 1.9291926e-05 2.1623553e-05 2.6187153e-05 -409.96773 0 415092 -409.96773 -409.96773 8.3601893e-07 1.5262895e-06 -1.691203e-07 1.1508876e-06 -409.96773 0 Loop time of 0.489683 on 1 procs for 644 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.965799257 -409.967732806 -409.967732806 Force two-norm initial, final = 0.614536 1.68511e-09 Force max component initial, final = 0.566307 1.30744e-09 Final line search alpha, max atom move = 1 1.30744e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39547 | 0.39547 | 0.39547 | 0.0 | 80.76 Neigh | 0.022351 | 0.022351 | 0.022351 | 0.0 | 4.56 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 3.55 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.15 Other | | 0.0536 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415092 -409.92343 -409.92343 143.229 -161.05615 68.95221 521.79094 -409.92343 0 415100 -409.92428 -409.92428 90.489347 30.82011 102.67666 137.97127 -409.92428 0 415200 -409.92463 -409.92463 -2.6480582 -12.881094 -0.90919888 5.8461179 -409.92463 0 415300 -409.92463 -409.92463 2.1561709 2.9277218 2.3893406 1.1514502 -409.92463 0 415400 -409.92463 -409.92463 -0.31642868 -0.61893484 -0.60868736 0.27833616 -409.92463 0 415500 -409.92463 -409.92463 0.011497262 0.022488008 0.021286176 -0.0092823975 -409.92463 0 415596 -409.92463 -409.92463 -2.122536e-05 0.0020190904 -0.00095248507 -0.0011302814 -409.92463 0 Loop time of 0.406298 on 1 procs for 504 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.923429493 -409.924628297 -409.924628297 Force two-norm initial, final = 0.490995 2.23552e-06 Force max component initial, final = 0.446911 1.72979e-06 Final line search alpha, max atom move = 1 1.72979e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32424 | 0.32424 | 0.32424 | 0.0 | 79.80 Neigh | 0.022141 | 0.022141 | 0.022141 | 0.0 | 5.45 Comm | 0.014485 | 0.014485 | 0.014485 | 0.0 | 3.57 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.15 Other | | 0.04472 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415596 -409.89228 -409.89228 101.77758 -111.91289 47.433297 369.81232 -409.89228 0 415600 -409.89247 -409.89247 -330.70089 -365.01763 -620.46846 -6.616575 -409.89247 0 415700 -409.89301 -409.89301 1.9371174 10.965321 -2.5411148 -2.6128541 -409.89301 0 415800 -409.89302 -409.89302 -0.26090892 0.005709221 -1.1522087 0.36377276 -409.89302 0 415900 -409.89302 -409.89302 -0.022260999 -0.42118222 0.21329012 0.1411091 -409.89302 0 416000 -409.89302 -409.89302 1.0853945 1.566824 0.70558712 0.98377235 -409.89302 0 416100 -409.89302 -409.89302 -0.026594514 -0.025150647 -0.028569973 -0.02606292 -409.89302 0 416187 -409.89302 -409.89302 -4.1122546e-05 -0.00013124093 8.686644e-05 -7.8993147e-05 -409.89302 0 Loop time of 0.470983 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.892282488 -409.893018799 -409.893018799 Force two-norm initial, final = 0.347731 2.53077e-07 Force max component initial, final = 0.316786 1.12448e-07 Final line search alpha, max atom move = 1 1.12448e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37569 | 0.37569 | 0.37569 | 0.0 | 79.77 Neigh | 0.025893 | 0.025893 | 0.025893 | 0.0 | 5.50 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 3.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.14 Other | | 0.05182 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416187 -409.87412 -409.87412 81.524341 -8.4941232 27.292755 225.77439 -409.87412 0 416200 -409.87434 -409.87434 -9.5489729 -76.807103 56.821385 -8.6612006 -409.87434 0 416300 -409.87445 -409.87445 0.44929477 1.9960971 -7.4384129 6.7902001 -409.87445 0 416400 -409.87445 -409.87445 -1.9102104 -4.3426956 -0.13682652 -1.2511091 -409.87445 0 416500 -409.87445 -409.87445 -0.52538447 -1.1711194 -0.48130167 0.076267682 -409.87445 0 416600 -409.87445 -409.87445 0.14792408 -0.34435606 0.64434516 0.14378313 -409.87445 0 416700 -409.87445 -409.87445 -0.03185959 -0.039713974 -0.038006419 -0.017858377 -409.87445 0 416800 -409.87445 -409.87445 0.00016249099 0.01672322 -0.0080704145 -0.0081653325 -409.87445 0 416870 -409.87445 -409.87445 0.00082685988 -0.0050791986 0.0014869458 0.0060728324 -409.87445 0 Loop time of 0.512667 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874124861 -409.874447451 -409.874447451 Force two-norm initial, final = 0.204308 6.97237e-06 Force max component initial, final = 0.193428 5.2027e-06 Final line search alpha, max atom move = 1 5.2027e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42052 | 0.42052 | 0.42052 | 0.0 | 82.03 Neigh | 0.016542 | 0.016542 | 0.016542 | 0.0 | 3.23 Comm | 0.017877 | 0.017877 | 0.017877 | 0.0 | 3.49 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.16 Other | | 0.0568 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416870 -409.86995 -409.86995 37.577154 36.438806 7.3864726 68.906184 -409.86995 0 416900 -409.86998 -409.86998 -0.56461626 0.11655445 -1.571585 -0.2388182 -409.86998 0 417000 -409.86998 -409.86998 -0.40436246 0.24272018 -2.0131569 0.55734938 -409.86998 0 417100 -409.86998 -409.86998 -0.1378315 -0.74590368 0.82050806 -0.48809888 -409.86998 0 417200 -409.86998 -409.86998 0.17206854 0.40440526 -0.12362771 0.23542807 -409.86998 0 417300 -409.86998 -409.86998 0.37484074 0.59569923 0.73050545 -0.20168247 -409.86998 0 417400 -409.86998 -409.86998 0.0015936113 0.0039614605 0.00057758194 0.00024179138 -409.86998 0 417500 -409.86998 -409.86998 -6.1958633e-05 -0.00011825864 -0.00051976203 0.00045214477 -409.86998 0 417508 -409.86998 -409.86998 -0.00011897756 -6.7641467e-05 -0.00013520218 -0.00015408902 -409.86998 0 Loop time of 0.469123 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.869946708 -409.86998452 -409.86998452 Force two-norm initial, final = 0.071312 2.18357e-07 Force max component initial, final = 0.059041 1.3203e-07 Final line search alpha, max atom move = 1 1.3203e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39685 | 0.39685 | 0.39685 | 0.0 | 84.59 Neigh | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.27 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 3.34 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.15 Other | | 0.05452 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417508 -409.87824 -409.87824 -49.199655 -18.045359 -15.437791 -114.11582 -409.87824 0 417600 -409.87831 -409.87831 -0.13442503 -3.2333559 0.29447453 2.5356063 -409.87831 0 417700 -409.87831 -409.87831 1.0983519 0.75963803 2.1360978 0.39931972 -409.87831 0 417800 -409.87831 -409.87831 -0.23011075 0.016895601 -0.85398321 0.14675535 -409.87831 0 417900 -409.87831 -409.87831 0.32432098 -0.38807572 0.44555577 0.91548289 -409.87831 0 418000 -409.87831 -409.87831 -0.20398245 -0.33763331 -0.14689874 -0.12741529 -409.87831 0 418100 -409.87831 -409.87831 -0.0058315506 -0.0065632786 -0.0069976301 -0.003933743 -409.87831 0 418200 -409.87831 -409.87831 -0.0042754408 -0.0010622577 -0.0041554551 -0.0076086096 -409.87831 0 418300 -409.87831 -409.87831 7.5300232e-08 -1.0930255e-06 -1.5045112e-06 2.8234374e-06 -409.87831 0 418400 -409.87831 -409.87831 1.506788e-08 1.8006646e-08 3.0754582e-08 -3.5575873e-09 -409.87831 0 418500 -409.87831 -409.87831 6.2333725e-09 9.2962144e-09 7.4247284e-09 1.9791747e-09 -409.87831 0 418512 -409.87831 -409.87831 7.9806559e-09 9.1058613e-09 5.5398799e-09 9.2962266e-09 -409.87831 0 Loop time of 0.767774 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.87823781 -409.878310917 -409.878310917 Force two-norm initial, final = 0.105194 1.22421e-11 Force max component initial, final = 0.0977813 7.96555e-12 Final line search alpha, max atom move = 1 7.96555e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64629 | 0.64629 | 0.64629 | 0.0 | 84.18 Neigh | 0.0049367 | 0.0049367 | 0.0049367 | 0.0 | 0.64 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 3.41 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.15 Other | | 0.08901 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418512 -409.89978 -409.89978 -92.945729 22.047989 -35.019391 -265.86579 -409.89978 0 418600 -409.90011 -409.90011 -0.49385416 -0.65387072 -1.0640987 0.23640691 -409.90011 0 418700 -409.90011 -409.90011 0.20210421 0.6308391 -0.24560242 0.22107595 -409.90011 0 418800 -409.90011 -409.90011 0.10644734 0.035349049 0.22433391 0.059659064 -409.90011 0 418900 -409.90011 -409.90011 0.0036552398 -0.032308761 0.026678468 0.016596012 -409.90011 0 419000 -409.90011 -409.90011 6.2735365e-05 -0.00032522376 0.0013534804 -0.00084005054 -409.90011 0 419100 -409.90011 -409.90011 4.7474077e-06 6.7735632e-06 2.5423011e-06 4.9263587e-06 -409.90011 0 419191 -409.90011 -409.90011 7.0830998e-08 -7.6090819e-09 3.2364149e-11 2.2006971e-07 -409.90011 0 Loop time of 0.513491 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899782042 -409.90010793 -409.90010793 Force two-norm initial, final = 0.240837 1.89049e-10 Force max component initial, final = 0.2278 1.88564e-10 Final line search alpha, max atom move = 1 1.88564e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42355 | 0.42355 | 0.42355 | 0.0 | 82.48 Neigh | 0.013957 | 0.013957 | 0.013957 | 0.0 | 2.72 Comm | 0.017734 | 0.017734 | 0.017734 | 0.0 | 3.45 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.15 Other | | 0.05736 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419191 -409.93303 -409.93303 -107.74944 120.82667 -52.841808 -391.2332 -409.93303 0 419200 -409.93356 -409.93356 114.24592 165.83644 116.49293 60.408391 -409.93356 0 419300 -409.93375 -409.93375 1.3229014 1.6135654 1.1155778 1.2395611 -409.93375 0 419400 -409.93375 -409.93375 -0.23185455 0.13960013 -0.39505735 -0.44010643 -409.93375 0 419500 -409.93375 -409.93375 -0.0016777823 -0.0012318582 -0.0070268382 0.0032253496 -409.93375 0 419600 -409.93375 -409.93375 1.2036919e-07 -4.4321986e-05 -4.5148709e-05 8.9831802e-05 -409.93375 0 419700 -409.93375 -409.93375 -9.7512485e-09 -1.0580444e-08 -6.0145633e-09 -1.2658738e-08 -409.93375 0 419758 -409.93375 -409.93375 1.6925011e-10 1.5664444e-08 -1.1425188e-08 -3.7315052e-09 -409.93375 0 Loop time of 0.456878 on 1 procs for 567 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.933029254 -409.933750379 -409.933750379 Force two-norm initial, final = 0.368405 1.71774e-11 Force max component initial, final = 0.335187 1.34177e-11 Final line search alpha, max atom move = 1 1.34177e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37211 | 0.37211 | 0.37211 | 0.0 | 81.45 Neigh | 0.016496 | 0.016496 | 0.016496 | 0.0 | 3.61 Comm | 0.016029 | 0.016029 | 0.016029 | 0.0 | 3.51 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.14 Other | | 0.05151 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419758 -409.97703 -409.97703 -140.55818 164.2046 -70.087263 -515.79188 -409.97703 0 419800 -409.97825 -409.97825 -22.48009 -19.28115 -5.7241658 -42.434956 -409.97825 0 419900 -409.9783 -409.9783 0.49152057 0.47340406 0.47337565 0.527782 -409.9783 0 420000 -409.9783 -409.9783 -0.017807288 -0.070432856 0.21321676 -0.19620577 -409.9783 0 420060 -409.9783 -409.9783 0.041061255 0.034270313 0.046808224 0.042105229 -409.9783 0 Loop time of 0.245511 on 1 procs for 302 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.977029408 -409.978300216 -409.978300216 Force two-norm initial, final = 0.487035 6.49854e-05 Force max component initial, final = 0.441853 4.00942e-05 Final line search alpha, max atom move = 1 4.00942e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18874 | 0.18874 | 0.18874 | 0.0 | 76.87 Neigh | 0.022002 | 0.022002 | 0.022002 | 0.0 | 8.96 Comm | 0.0089393 | 0.0089393 | 0.0089393 | 0.0 | 3.64 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.15 Other | | 0.02541 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420060 -410.0308 -410.0308 -191.12368 155.91648 -95.246993 -634.04054 -410.0308 0 420100 -410.03265 -410.03265 -5.015023 10.725057 -1.9246218 -23.845505 -410.03265 0 420200 -410.03276 -410.03276 -0.18720837 -0.20178021 -0.11127374 -0.24857116 -410.03276 0 420300 -410.03276 -410.03276 -0.002374978 -0.002502825 0.0018821106 -0.0065042196 -410.03276 0 420400 -410.03276 -410.03276 -0.00022035332 -0.0002311672 -0.00022805284 -0.00020183991 -410.03276 0 420500 -410.03276 -410.03276 5.0058022e-08 1.1349643e-07 1.3380786e-07 -9.7130224e-08 -410.03276 0 420600 -410.03276 -410.03276 4.4854801e-09 -3.741632e-09 1.148633e-08 5.7117426e-09 -410.03276 0 420666 -410.03276 -410.03276 -3.0482503e-09 -5.7266151e-09 1.1689764e-09 -4.5871122e-09 -410.03276 0 Loop time of 0.469096 on 1 procs for 606 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.030801585 -410.03275651 -410.03275651 Force two-norm initial, final = 0.589892 6.65315e-12 Force max component initial, final = 0.543073 4.90338e-12 Final line search alpha, max atom move = 1 4.90338e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37995 | 0.37995 | 0.37995 | 0.0 | 81.00 Neigh | 0.020202 | 0.020202 | 0.020202 | 0.0 | 4.31 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 3.53 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.15 Other | | 0.05157 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420666 -410.09341 -410.09341 -215.41304 175.75488 -108.90071 -713.0933 -410.09341 0 420700 -410.09589 -410.09589 11.513894 2.7355947 20.737909 11.06818 -410.09589 0 420800 -410.09606 -410.09606 2.1578764 4.4240025 0.16730361 1.882323 -410.09606 0 420900 -410.09607 -410.09607 2.6180167 6.1883478 2.6813402 -1.0156379 -410.09607 0 421000 -410.09607 -410.09607 2.7104831 1.7695309 4.347753 2.0141656 -410.09607 0 421100 -410.09607 -410.09607 -0.93338785 -1.5984922 -0.38179761 -0.81987371 -410.09607 0 421200 -410.09607 -410.09607 -0.0072012986 0.015876263 -0.030961353 -0.0065188054 -410.09607 0 421300 -410.09607 -410.09607 -0.0098632991 -0.015847297 0.0058107142 -0.019553314 -410.09607 0 421400 -410.09607 -410.09607 -0.00204857 -0.0018041919 -0.0015419026 -0.0027996153 -410.09607 0 421500 -410.09607 -410.09607 -2.5202807e-07 -1.6570217e-07 -2.8854346e-07 -3.0183858e-07 -410.09607 0 421595 -410.09607 -410.09607 2.3764041e-09 3.6511238e-09 -3.9160662e-09 7.3941548e-09 -410.09607 0 Loop time of 0.721243 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.093407411 -410.096069986 -410.096069986 Force two-norm initial, final = 0.664075 1.02814e-11 Force max component initial, final = 0.61067 6.33293e-12 Final line search alpha, max atom move = 1 6.33293e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59038 | 0.59038 | 0.59038 | 0.0 | 81.86 Neigh | 0.024803 | 0.024803 | 0.024803 | 0.0 | 3.44 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 3.48 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.15 Other | | 0.07971 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421595 -410.16224 -410.16224 -201.41459 240.36001 -106.21493 -738.38885 -410.16224 0 421600 -410.16408 -410.16408 -0.050505368 171.73201 422.81211 -594.69564 -410.16408 0 421700 -410.16519 -410.16519 4.0674328 23.996434 -2.017774 -9.7763618 -410.16519 0 421800 -410.16521 -410.16521 0.13690467 -0.50353163 -0.056912817 0.97115846 -410.16521 0 421900 -410.16521 -410.16521 -0.078061755 -0.36170266 0.75120282 -0.62368543 -410.16521 0 422000 -410.16521 -410.16521 -0.24500936 -0.054538911 0.31925115 -0.99974033 -410.16521 0 422100 -410.16521 -410.16521 -0.014201889 0.0795157 -0.1120486 -0.010072761 -410.16521 0 422177 -410.16521 -410.16521 0.0045486175 0.003762574 0.0070357241 0.0028475546 -410.16521 0 Loop time of 0.478413 on 1 procs for 582 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162238934 -410.165207994 -410.165207994 Force two-norm initial, final = 0.70067 9.84633e-06 Force max component initial, final = 0.632177 6.02267e-06 Final line search alpha, max atom move = 1 6.02267e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36828 | 0.36828 | 0.36828 | 0.0 | 76.98 Neigh | 0.041323 | 0.041323 | 0.041323 | 0.0 | 8.64 Comm | 0.017588 | 0.017588 | 0.017588 | 0.0 | 3.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.14 Other | | 0.05042 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422177 -410.23272 -410.23272 -205.8124 240.74909 -107.24856 -750.93775 -410.23272 0 422200 -410.23535 -410.23535 -1.0192826 9.2695727 -28.36081 16.033389 -410.23535 0 422300 -410.23558 -410.23558 -9.4734979 -5.7656273 -9.3678103 -13.287056 -410.23558 0 422400 -410.23558 -410.23558 1.2393665 1.1505686 0.0050439769 2.562487 -410.23558 0 422500 -410.23558 -410.23558 0.003057095 0.072676157 -0.07608699 0.012582118 -410.23558 0 422600 -410.23558 -410.23558 0.0030413522 -0.014174585 0.025075986 -0.0017773443 -410.23558 0 422700 -410.23558 -410.23558 0.0015728959 0.00084783987 0.0015306255 0.0023402223 -410.23558 0 422799 -410.23558 -410.23558 -1.8663733e-05 -1.6089305e-05 -1.527176e-05 -2.4630133e-05 -410.23558 0 Loop time of 0.478342 on 1 procs for 622 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232715178 -410.235584477 -410.235584477 Force two-norm initial, final = 0.711108 4.63273e-08 Force max component initial, final = 0.642773 2.10861e-08 Final line search alpha, max atom move = 1 2.10861e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38769 | 0.38769 | 0.38769 | 0.0 | 81.05 Neigh | 0.021075 | 0.021075 | 0.021075 | 0.0 | 4.41 Comm | 0.01673 | 0.01673 | 0.01673 | 0.0 | 3.50 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.14 Other | | 0.05204 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422799 -410.29792 -410.29792 -190.434 221.885 -100.18367 -693.00333 -410.29792 0 422800 -410.29805 -410.29805 220.82834 335.03755 204.64862 122.79886 -410.29805 0 422900 -410.30038 -410.30038 11.453422 7.279592 24.623277 2.4573985 -410.30038 0 423000 -410.30039 -410.30039 -1.550178 -1.2372124 -0.75012896 -2.6631926 -410.30039 0 423100 -410.30039 -410.30039 -0.044159301 -0.16329701 0.099832866 -0.06901376 -410.30039 0 423200 -410.30039 -410.30039 -0.1105926 -0.12704484 0.21904789 -0.42378084 -410.30039 0 423280 -410.30039 -410.30039 -0.053769553 -0.046247332 -0.042026304 -0.073035023 -410.30039 0 Loop time of 0.408899 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297917018 -410.300385979 -410.300385979 Force two-norm initial, final = 0.656411 8.24162e-05 Force max component initial, final = 0.593071 6.25142e-05 Final line search alpha, max atom move = 1 6.25142e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32011 | 0.32011 | 0.32011 | 0.0 | 78.29 Neigh | 0.029399 | 0.029399 | 0.029399 | 0.0 | 7.19 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 3.63 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.14 Other | | 0.04386 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423280 -410.35165 -410.35165 -142.30464 202.16044 -61.43589 -567.63847 -410.35165 0 423300 -410.35307 -410.35307 -38.695251 17.183289 -130.47214 -2.7969062 -410.35307 0 423400 -410.35326 -410.35326 5.9462533 6.2786072 8.9221843 2.6379685 -410.35326 0 423500 -410.35326 -410.35326 1.4035032 1.9347203 1.9687701 0.3070193 -410.35326 0 423600 -410.35326 -410.35326 -0.26629291 -0.61568619 -0.38467325 0.20148072 -410.35326 0 423700 -410.35326 -410.35326 -0.24377241 -0.4047561 -0.25494764 -0.071613499 -410.35326 0 423800 -410.35326 -410.35326 -0.014044682 -0.0082219385 -0.020004179 -0.013907928 -410.35326 0 423900 -410.35326 -410.35326 -3.707621e-05 -5.9353384e-05 4.9674683e-06 -5.6842714e-05 -410.35326 0 423913 -410.35326 -410.35326 -0.00027137592 -0.00019880796 -0.00030825436 -0.00030706543 -410.35326 0 Loop time of 0.513593 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351647245 -410.353263645 -410.353263645 Force two-norm initial, final = 0.540652 4.10514e-07 Force max component initial, final = 0.485701 2.63745e-07 Final line search alpha, max atom move = 1 2.63745e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41697 | 0.41697 | 0.41697 | 0.0 | 81.19 Neigh | 0.020847 | 0.020847 | 0.020847 | 0.0 | 4.06 Comm | 0.017911 | 0.017911 | 0.017911 | 0.0 | 3.49 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.14 Other | | 0.05701 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423913 -410.3883 -410.3883 -38.952355 183.55152 -33.094408 -267.31418 -410.3883 0 424000 -410.38888 -410.38888 -6.2096612 -6.3121042 -3.7325434 -8.5843361 -410.38888 0 424100 -410.38889 -410.38889 -2.8485465 -0.30393984 -5.1880993 -3.0536004 -410.38889 0 424200 -410.38889 -410.38889 -0.010812729 -0.017220698 -0.0055270115 -0.0096904773 -410.38889 0 424300 -410.38889 -410.38889 -1.205129e-05 6.6586214e-05 -2.9012399e-05 -7.3727684e-05 -410.38889 0 424400 -410.38889 -410.38889 2.0719194e-09 4.9864954e-09 3.2404004e-09 -2.0111376e-09 -410.38889 0 424500 -410.38889 -410.38889 1.03269e-08 5.0876362e-09 1.0636927e-08 1.5256136e-08 -410.38889 0 424536 -410.38889 -410.38889 1.0367816e-09 8.8195309e-10 -1.119995e-09 3.3483867e-09 -410.38889 0 Loop time of 0.502396 on 1 procs for 623 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388304231 -410.388887646 -410.388887646 Force two-norm initial, final = 0.294927 4.20829e-12 Force max component initial, final = 0.228701 2.86504e-12 Final line search alpha, max atom move = 1 2.86504e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41029 | 0.41029 | 0.41029 | 0.0 | 81.67 Neigh | 0.01753 | 0.01753 | 0.01753 | 0.0 | 3.49 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 3.52 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.16 Other | | 0.05598 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424536 -410.4019 -410.4019 4.3629571 81.850977 -26.954066 -41.80804 -410.4019 0 424600 -410.40196 -410.40196 -1.5404434 -0.17141628 -1.8166047 -2.6333091 -410.40196 0 424700 -410.40196 -410.40196 -0.21647633 -0.37447222 0.039884846 -0.31484161 -410.40196 0 424800 -410.40196 -410.40196 -0.23579122 -0.41162484 -0.43146961 0.13572079 -410.40196 0 424900 -410.40196 -410.40196 -0.0037957395 -0.0044551291 0.0010764308 -0.0080085202 -410.40196 0 424958 -410.40196 -410.40196 -0.017455004 -0.020454697 -0.01585691 -0.016053403 -410.40196 0 Loop time of 0.31622 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401903466 -410.401959691 -410.401959691 Force two-norm initial, final = 0.0888909 2.60931e-05 Force max component initial, final = 0.0700251 1.74982e-05 Final line search alpha, max atom move = 1 1.74982e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26406 | 0.26406 | 0.26406 | 0.0 | 83.51 Neigh | 0.0053005 | 0.0053005 | 0.0053005 | 0.0 | 1.68 Comm | 0.010784 | 0.010784 | 0.010784 | 0.0 | 3.41 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.15 Other | | 0.03551 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424958 -410.39043 -410.39043 -18.145489 -52.267953 -13.627204 11.458689 -410.39043 0 425000 -410.39048 -410.39048 1.4324254 0.89286437 -0.30004077 3.7044527 -410.39048 0 425100 -410.39048 -410.39048 -0.52144308 -0.61214724 -1.2407956 0.28861363 -410.39048 0 425200 -410.39048 -410.39048 0.042958482 -0.51999621 0.42243188 0.22643978 -410.39048 0 425300 -410.39048 -410.39048 -0.092324849 0.19926426 -0.41094487 -0.065293936 -410.39048 0 425400 -410.39048 -410.39048 0.085277746 0.1388438 0.025711228 0.091278207 -410.39048 0 425500 -410.39048 -410.39048 0.012552801 -0.0066874324 0.045264846 -0.00091901037 -410.39048 0 425551 -410.39048 -410.39048 -0.01989127 0.016596773 -0.03476571 -0.041504872 -410.39048 0 Loop time of 0.450809 on 1 procs for 593 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.390434439 -410.390480781 -410.390480781 Force two-norm initial, final = 0.0578248 6.37817e-05 Force max component initial, final = 0.0447163 3.55074e-05 Final line search alpha, max atom move = 1 3.55074e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3808 | 0.3808 | 0.3808 | 0.0 | 84.47 Neigh | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.50 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 3.36 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.15 Other | | 0.05177 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425551 -410.35497 -410.35497 72.551162 -124.01186 31.552768 310.11258 -410.35497 0 425600 -410.3557 -410.3557 -3.0883659 19.548931 -24.944737 -3.8692915 -410.3557 0 425700 -410.35573 -410.35573 -3.4141808 -5.3049144 -2.3476983 -2.5899296 -410.35573 0 425800 -410.35573 -410.35573 0.14039029 0.44982545 0.56235421 -0.59100879 -410.35573 0 425900 -410.35573 -410.35573 0.0077918127 -0.0061340019 0.050446447 -0.020937007 -410.35573 0 426000 -410.35573 -410.35573 0.00011858931 0.0001123302 0.00012304556 0.00012039216 -410.35573 0 426100 -410.35573 -410.35573 3.5100905e-09 2.7395886e-11 1.2906285e-08 -2.4034092e-09 -410.35573 0 426200 -410.35573 -410.35573 -1.8944753e-09 -1.1953787e-09 -2.209286e-09 -2.2787611e-09 -410.35573 0 426300 -410.35573 -410.35573 1.5065019e-08 1.1538656e-08 2.5167988e-08 8.4884142e-09 -410.35573 0 426333 -410.35573 -410.35573 5.2646235e-09 6.8067991e-09 4.7375744e-09 4.2494969e-09 -410.35573 0 Loop time of 0.600834 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354972317 -410.355730614 -410.355730614 Force two-norm initial, final = 0.306215 8.1925e-12 Force max component initial, final = 0.265305 5.82467e-12 Final line search alpha, max atom move = 1 5.82467e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49468 | 0.49468 | 0.49468 | 0.0 | 82.33 Neigh | 0.017076 | 0.017076 | 0.017076 | 0.0 | 2.84 Comm | 0.020839 | 0.020839 | 0.020839 | 0.0 | 3.47 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.15 Other | | 0.06718 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426333 -410.30122 -410.30122 70.144345 -250.81729 -6.0508055 467.30113 -410.30122 0 426400 -410.3026 -410.3026 17.14894 40.171438 -9.734007 21.009389 -410.3026 0 426500 -410.30262 -410.30262 -4.2801886 -6.5546471 1.6029239 -7.8888428 -410.30262 0 426600 -410.30262 -410.30262 -2.7319343 -4.4049314 0.61078032 -4.4016518 -410.30262 0 426700 -410.30262 -410.30262 0.016423047 0.036133128 -0.082702408 0.095838421 -410.30262 0 426800 -410.30262 -410.30262 0.029474104 0.034077666 0.030266214 0.024078431 -410.30262 0 426900 -410.30262 -410.30262 -0.0024971257 -0.0046852163 0.0036694516 -0.0064756125 -410.30262 0 427000 -410.30262 -410.30262 -6.205791e-05 5.5365916e-05 -0.00039063746 0.00014909782 -410.30262 0 427100 -410.30262 -410.30262 9.8300163e-07 1.2511581e-06 1.5934063e-06 1.0444052e-07 -410.30262 0 427145 -410.30262 -410.30262 3.543349e-09 1.2429016e-08 4.7186616e-09 -6.5176308e-09 -410.30262 0 Loop time of 0.620372 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301220163 -410.302618831 -410.302618831 Force two-norm initial, final = 0.479161 1.90848e-11 Force max component initial, final = 0.399817 1.06372e-11 Final line search alpha, max atom move = 1 1.06372e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51582 | 0.51582 | 0.51582 | 0.0 | 83.15 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.17 Comm | 0.020863 | 0.020863 | 0.020863 | 0.0 | 3.36 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.15 Other | | 0.06914 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 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 = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427145 -410.23477 -410.23477 203.51375 -228.10522 92.296221 746.35024 -410.23477 0 427200 -410.23739 -410.23739 7.7128371 9.4822596 9.2626176 4.393634 -410.23739 0 427300 -410.23745 -410.23745 -0.39898107 -0.49859824 1.0853662 -1.7837112 -410.23745 0 427400 -410.23745 -410.23745 0.057045029 -0.022308368 -0.13016585 0.32360931 -410.23745 0 427500 -410.23745 -410.23745 0.037693645 0.039736251 0.036129891 0.037214794 -410.23745 0 427600 -410.23745 -410.23745 -1.9754269e-05 -2.2307492e-05 -4.5005916e-05 8.0506014e-06 -410.23745 0 427700 -410.23745 -410.23745 -3.0184516e-07 2.8245063e-07 8.5165058e-08 -1.2731512e-06 -410.23745 0 427800 -410.23745 -410.23745 1.7433308e-08 5.1578665e-08 7.5886555e-08 -7.5165298e-08 -410.23745 0 427900 -410.23745 -410.23745 7.0120511e-09 1.7636162e-08 1.038684e-08 -6.9868483e-09 -410.23745 0 427915 -410.23745 -410.23745 2.8609692e-09 3.5851862e-09 3.451361e-09 1.5463604e-09 -410.23745 0 Loop time of 0.614677 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.234769112 -410.237446789 -410.237446789 Force two-norm initial, final = 0.703872 6.34895e-12 Force max component initial, final = 0.638611 3.06895e-12 Final line search alpha, max atom move = 1 3.06895e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4982 | 0.4982 | 0.4982 | 0.0 | 81.05 Neigh | 0.02618 | 0.02618 | 0.02618 | 0.0 | 4.26 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 3.52 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.15 Other | | 0.06758 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427915 -410.16282 -410.16282 226.52877 -253.25725 102.47899 830.36458 -410.16282 0 428000 -410.16602 -410.16602 2.8345242 7.1227137 3.8197795 -2.4389206 -410.16602 0 428100 -410.16603 -410.16603 -0.19609332 1.7509854 -0.057668609 -2.2815968 -410.16603 0 428200 -410.16603 -410.16603 -1.2416751 -0.80541895 -0.4856287 -2.4339776 -410.16603 0 428300 -410.16603 -410.16603 -0.022177813 -0.56190197 0.01421415 0.48115438 -410.16603 0 428400 -410.16603 -410.16603 0.0019982057 -0.00050210706 0.0037618561 0.0027348679 -410.16603 0 428500 -410.16603 -410.16603 8.4306217e-07 4.565162e-06 6.182305e-06 -8.2182805e-06 -410.16603 0 428600 -410.16603 -410.16603 2.7387326e-08 5.5396439e-08 2.4334055e-08 2.4314826e-09 -410.16603 0 428700 -410.16603 -410.16603 -1.5782554e-08 1.709823e-09 -6.1699967e-09 -4.2887488e-08 -410.16603 0 428703 -410.16603 -410.16603 -1.0115106e-08 -7.5549e-09 -7.7764771e-09 -1.501394e-08 -410.16603 0 Loop time of 0.60484 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162824303 -410.166029064 -410.166029064 Force two-norm initial, final = 0.782089 1.62704e-11 Force max component initial, final = 0.710619 1.28465e-11 Final line search alpha, max atom move = 1 1.28465e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49358 | 0.49358 | 0.49358 | 0.0 | 81.61 Neigh | 0.023019 | 0.023019 | 0.023019 | 0.0 | 3.81 Comm | 0.020822 | 0.020822 | 0.020822 | 0.0 | 3.44 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.14 Other | | 0.06638 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428703 -410.09097 -410.09097 231.53509 -255.38798 104.68186 845.31139 -410.09097 0 428800 -410.09421 -410.09421 -1.1488371 3.1325516 -3.4905314 -3.0885316 -410.09421 0 428900 -410.09421 -410.09421 -0.99364009 0.33322132 -1.8086198 -1.5055218 -410.09421 0 429000 -410.09421 -410.09421 -1.0487914 0.057872781 -1.4416546 -1.7625922 -410.09421 0 429100 -410.09421 -410.09421 1.4228363 1.6736414 2.9567102 -0.36184272 -410.09421 0 429200 -410.09421 -410.09421 0.075000086 0.12141323 -0.028151266 0.1317383 -410.09421 0 429300 -410.09421 -410.09421 0.0015585349 0.0013467395 0.0056711088 -0.0023422437 -410.09421 0 429394 -410.09421 -410.09421 0.00014298677 0.00035167372 -0.00015387658 0.00023116316 -410.09421 0 Loop time of 0.533819 on 1 procs for 691 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.090970786 -410.094212949 -410.094212949 Force two-norm initial, final = 0.794978 3.8912e-07 Force max component initial, final = 0.723552 3.01152e-07 Final line search alpha, max atom move = 1 3.01152e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43248 | 0.43248 | 0.43248 | 0.0 | 81.02 Neigh | 0.023936 | 0.023936 | 0.023936 | 0.0 | 4.48 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 3.50 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.14 Other | | 0.05784 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429394 -410.02374 -410.02374 218.36208 -244.40136 98.078008 801.40959 -410.02374 0 429400 -410.02578 -410.02578 53.741506 179.09725 42.628252 -60.500981 -410.02578 0 429500 -410.0266 -410.0266 -13.566691 -34.721706 -0.24857261 -5.7297946 -410.0266 0 429600 -410.02661 -410.02661 -0.31363127 -0.29013617 0.00025894198 -0.65101658 -410.02661 0 429700 -410.02661 -410.02661 0.081781896 0.095955671 0.060538977 0.08885104 -410.02661 0 429800 -410.02661 -410.02661 -7.705311e-06 -6.527699e-05 5.270452e-05 -1.0543463e-05 -410.02661 0 429900 -410.02661 -410.02661 -4.4819196e-07 -1.4649199e-07 -4.926644e-07 -7.054195e-07 -410.02661 0 429932 -410.02661 -410.02661 3.5114415e-09 5.4463288e-09 4.5795746e-09 5.0842115e-10 -410.02661 0 Loop time of 0.428881 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.023739443 -410.026608402 -410.026608402 Force two-norm initial, final = 0.753585 8.06557e-12 Force max component initial, final = 0.686115 4.6647e-12 Final line search alpha, max atom move = 1 4.6647e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34442 | 0.34442 | 0.34442 | 0.0 | 80.31 Neigh | 0.021551 | 0.021551 | 0.021551 | 0.0 | 5.02 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 3.61 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.14 Other | | 0.04673 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429932 -409.96539 -409.96539 233.76197 -141.01573 104.31251 737.98914 -409.96539 0 430000 -409.96774 -409.96774 6.6728384 3.4707371 13.428769 3.1190088 -409.96774 0 430100 -409.96778 -409.96778 -0.38223747 -1.3738019 0.57169096 -0.34460147 -409.96778 0 430200 -409.96778 -409.96778 -0.66614534 -0.94986957 -0.34886638 -0.69970007 -409.96778 0 430300 -409.96778 -409.96778 0.022636926 -0.40326916 0.39961471 0.071565222 -409.96778 0 430400 -409.96778 -409.96778 0.0021781392 -0.00020138725 -0.0002117 0.006947505 -409.96778 0 430500 -409.96778 -409.96778 0.0017525453 0.0024210707 0.0020817115 0.00075485363 -409.96778 0 430600 -409.96778 -409.96778 3.7234752e-06 3.8597685e-06 4.3560512e-05 -3.6249855e-05 -409.96778 0 430700 -409.96778 -409.96778 -2.9824941e-07 8.683015e-07 -1.1201263e-06 -6.4292342e-07 -409.96778 0 430766 -409.96778 -409.96778 -3.4925223e-09 -7.4296443e-09 5.2884416e-09 -8.3363643e-09 -409.96778 0 Loop time of 0.664378 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.965389807 -409.967783283 -409.967783283 Force two-norm initial, final = 0.678539 1.13207e-11 Force max component initial, final = 0.631949 7.13788e-12 Final line search alpha, max atom move = 1 7.13788e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53913 | 0.53913 | 0.53913 | 0.0 | 81.15 Neigh | 0.027138 | 0.027138 | 0.027138 | 0.0 | 4.08 Comm | 0.023345 | 0.023345 | 0.023345 | 0.0 | 3.51 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.14 Other | | 0.07362 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430766 -409.91754 -409.91754 161.97997 -179.10782 70.886209 594.16153 -409.91754 0 430800 -409.919 -409.919 -9.9005848 -14.550971 -13.703477 -1.4473065 -409.919 0 430900 -409.91909 -409.91909 0.26083606 -1.7490052 8.3517039 -5.8201905 -409.91909 0 431000 -409.91909 -409.91909 -0.47020502 -0.449355 -0.68827689 -0.27298316 -409.91909 0 431100 -409.91909 -409.91909 -0.21065594 -0.181593 -0.041204631 -0.40917019 -409.91909 0 431200 -409.91909 -409.91909 0.021540246 -0.071100646 0.45784538 -0.32212399 -409.91909 0 431300 -409.91909 -409.91909 0.0020932406 0.0017596472 0.0032184348 0.0013016399 -409.91909 0 431306 -409.91909 -409.91909 1.4561105e-06 -0.00013428377 -9.6956522e-05 0.00023560862 -409.91909 0 Loop time of 0.413786 on 1 procs for 540 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.917544788 -409.919092615 -409.919092615 Force two-norm initial, final = 0.557355 4.97161e-07 Force max component initial, final = 0.508896 2.01778e-07 Final line search alpha, max atom move = 1 2.01778e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33633 | 0.33633 | 0.33633 | 0.0 | 81.28 Neigh | 0.016289 | 0.016289 | 0.016289 | 0.0 | 3.94 Comm | 0.014718 | 0.014718 | 0.014718 | 0.0 | 3.56 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.14 Other | | 0.04574 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431306 -409.88054 -409.88054 121.35707 -133.21438 51.769148 445.51643 -409.88054 0 431400 -409.88157 -409.88157 -10.531172 -2.3367047 10.055605 -39.312415 -409.88157 0 431500 -409.88158 -409.88158 1.504062 2.272268 -0.3773652 2.6172833 -409.88158 0 431600 -409.88158 -409.88158 0.21526618 0.0094801173 0.12407686 0.51224157 -409.88158 0 431700 -409.88158 -409.88158 0.014261639 0.16332671 -0.10747633 -0.01306547 -409.88158 0 431703 -409.88158 -409.88158 -0.018379729 0.0049422273 0.051821394 -0.11190281 -409.88158 0 Loop time of 0.316525 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880540479 -409.881584752 -409.881584752 Force two-norm initial, final = 0.417965 0.000107861 Force max component initial, final = 0.381642 9.58519e-05 Final line search alpha, max atom move = 1 9.58519e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25185 | 0.25185 | 0.25185 | 0.0 | 79.57 Neigh | 0.01846 | 0.01846 | 0.01846 | 0.0 | 5.83 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 3.60 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.15 Other | | 0.03426 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431703 -409.85617 -409.85617 83.310217 -79.274026 33.7734 295.43128 -409.85617 0 431800 -409.85669 -409.85669 8.3656884 2.5011565 17.634106 4.9618021 -409.85669 0 431900 -409.8567 -409.8567 0.42724264 0.4182988 -5.1101915 5.9736206 -409.8567 0 432000 -409.8567 -409.8567 0.0049763005 0.0023858826 0.058665688 -0.046122669 -409.8567 0 432096 -409.8567 -409.8567 -0.00043001082 0.00044705205 -0.0012309619 -0.00050612259 -409.8567 0 Loop time of 0.315224 on 1 procs for 393 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856166323 -409.856696871 -409.856696871 Force two-norm initial, final = 0.275149 2.18811e-06 Force max component initial, final = 0.253116 1.05476e-06 Final line search alpha, max atom move = 1 1.05476e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2506 | 0.2506 | 0.2506 | 0.0 | 79.50 Neigh | 0.018435 | 0.018435 | 0.018435 | 0.0 | 5.85 Comm | 0.011202 | 0.011202 | 0.011202 | 0.0 | 3.55 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.14 Other | | 0.03447 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432096 -409.84549 -409.84549 81.761782 66.807409 16.754184 161.72375 -409.84549 0 432100 -409.84553 -409.84553 -57.341453 -194.69387 -104.18086 126.85037 -409.84553 0 432200 -409.84562 -409.84562 -0.68198863 0.27645515 -0.23000029 -2.0924208 -409.84562 0 432300 -409.84562 -409.84562 -0.72230501 -0.9630909 -0.41279175 -0.79103238 -409.84562 0 432400 -409.84562 -409.84562 -0.86581072 -1.2170236 -0.52068737 -0.85972118 -409.84562 0 432500 -409.84562 -409.84562 0.019512394 0.19987124 0.03144622 -0.17278028 -409.84562 0 432600 -409.84562 -409.84562 -0.00030212069 4.4870968e-05 -0.000233445 -0.00071778805 -409.84562 0 432700 -409.84562 -409.84562 -3.1563933e-06 -1.6379494e-07 -2.4702214e-05 1.5396829e-05 -409.84562 0 432710 -409.84562 -409.84562 -3.6721638e-06 2.863641e-05 2.2524255e-05 -6.2177157e-05 -409.84562 0 Loop time of 0.466365 on 1 procs for 614 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.845490487 -409.84561968 -409.84561968 Force two-norm initial, final = 0.157088 6.37593e-08 Force max component initial, final = 0.138576 5.32787e-08 Final line search alpha, max atom move = 1 5.32787e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38243 | 0.38243 | 0.38243 | 0.0 | 82.00 Neigh | 0.014372 | 0.014372 | 0.014372 | 0.0 | 3.08 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 3.50 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.15 Other | | 0.05242 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432710 -409.84755 -409.84755 -19.73917 -21.000825 -4.8745524 -33.342132 -409.84755 0 432800 -409.84757 -409.84757 -0.75789293 0.27129129 -2.4599528 -0.085017273 -409.84757 0 432900 -409.84757 -409.84757 0.30530629 2.3063749 -0.52257221 -0.86788382 -409.84757 0 433000 -409.84757 -409.84757 0.10143021 0.16613425 0.27477027 -0.13661388 -409.84757 0 433100 -409.84757 -409.84757 -4.1138658e-06 5.0178096e-05 -5.6305889e-05 -6.2138053e-06 -409.84757 0 433200 -409.84757 -409.84757 -6.2597622e-08 -4.11473e-08 -4.5982217e-08 -1.0066335e-07 -409.84757 0 433218 -409.84757 -409.84757 -1.496469e-09 -4.2276502e-09 -4.7910119e-09 4.529255e-09 -409.84757 0 Loop time of 0.375466 on 1 procs for 508 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.84754808 -409.847565953 -409.847565953 Force two-norm initial, final = 0.0375392 1.24909e-11 Force max component initial, final = 0.0285719 4.10546e-12 Final line search alpha, max atom move = 1 4.10546e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31484 | 0.31484 | 0.31484 | 0.0 | 83.85 Neigh | 0.0046213 | 0.0046213 | 0.0046213 | 0.0 | 1.23 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 3.41 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.16 Other | | 0.04251 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433218 -409.86286 -409.86286 -77.796903 -11.592355 -23.775732 -198.02262 -409.86286 0 433300 -409.86304 -409.86304 1.0345479 -0.62415765 1.5161548 2.2116466 -409.86304 0 433400 -409.86304 -409.86304 -0.68772651 -1.0461895 -0.56052431 -0.45646576 -409.86304 0 433500 -409.86304 -409.86304 -0.0033871354 0.0034311149 -0.014786455 0.0011939338 -409.86304 0 433600 -409.86304 -409.86304 3.1091201e-05 -1.1458073e-05 9.4742642e-05 9.9890341e-06 -409.86304 0 433700 -409.86304 -409.86304 1.7950864e-06 -4.3003061e-05 4.8203222e-05 1.8509855e-07 -409.86304 0 433800 -409.86304 -409.86304 2.0770952e-08 4.537528e-08 4.456537e-08 -2.7627795e-08 -409.86304 0 433874 -409.86304 -409.86304 -1.3175165e-08 -8.3033286e-09 -6.2359812e-09 -2.4986185e-08 -409.86304 0 Loop time of 0.50513 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.862863294 -409.863044572 -409.863044572 Force two-norm initial, final = 0.178916 2.4357e-11 Force max component initial, final = 0.169688 2.14111e-11 Final line search alpha, max atom move = 1 2.14111e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41704 | 0.41704 | 0.41704 | 0.0 | 82.56 Neigh | 0.012361 | 0.012361 | 0.012361 | 0.0 | 2.45 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 3.46 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.16 Other | | 0.05735 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433874 -409.89065 -409.89065 -91.072129 95.240522 -40.200023 -328.25689 -409.89065 0 433900 -409.89111 -409.89111 33.047186 42.640356 55.137972 1.3632321 -409.89111 0 434000 -409.89115 -409.89115 3.5926786 2.1383207 1.058169 7.5815462 -409.89115 0 434100 -409.89116 -409.89116 0.93511251 1.9849265 -0.073428947 0.89383995 -409.89116 0 434200 -409.89116 -409.89116 1.2080963 1.5016954 1.4849952 0.63759832 -409.89116 0 434300 -409.89116 -409.89116 -0.036685044 -0.18134923 -0.10308515 0.17437925 -409.89116 0 434400 -409.89116 -409.89116 -3.1001796e-05 -9.3088563e-05 0.00020072294 -0.00020063976 -409.89116 0 434500 -409.89116 -409.89116 3.5672068e-05 9.1120664e-06 9.1931715e-05 5.972422e-06 -409.89116 0 434574 -409.89116 -409.89116 -4.3798608e-06 -3.2003428e-06 -4.0292645e-06 -5.909975e-06 -409.89116 0 Loop time of 0.528987 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.890652094 -409.891155797 -409.891155797 Force two-norm initial, final = 0.307214 6.74343e-09 Force max component initial, final = 0.281267 5.06422e-09 Final line search alpha, max atom move = 1 5.06422e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42917 | 0.42917 | 0.42917 | 0.0 | 81.13 Neigh | 0.021782 | 0.021782 | 0.021782 | 0.0 | 4.12 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 3.57 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.15 Other | | 0.05819 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434574 -409.92981 -409.92981 -126.66167 139.78051 -56.723661 -463.04188 -409.92981 0 434600 -409.93074 -409.93074 -10.674279 -22.175745 -9.6789329 -0.1681576 -409.93074 0 434700 -409.93082 -409.93082 8.3047248 11.852832 4.8067476 8.2545952 -409.93082 0 434800 -409.93082 -409.93082 -0.10266853 -0.64186823 -1.1113804 1.4452431 -409.93082 0 434900 -409.93082 -409.93082 -0.11112904 0.19130276 0.18334431 -0.70803419 -409.93082 0 435000 -409.93082 -409.93082 -0.031159483 -0.087859644 -0.035995884 0.030377081 -409.93082 0 435100 -409.93082 -409.93082 2.1752496e-05 0.00012519393 1.9918174e-05 -7.9854618e-05 -409.93082 0 435200 -409.93082 -409.93082 -1.1918355e-06 5.9224014e-06 -2.5938117e-05 1.6440209e-05 -409.93082 0 435291 -409.93082 -409.93082 -2.4284829e-06 -2.9100682e-06 -1.913358e-06 -2.4620225e-06 -409.93082 0 Loop time of 0.556153 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929807811 -409.930819584 -409.930819584 Force two-norm initial, final = 0.43463 3.65958e-09 Force max component initial, final = 0.396721 2.49267e-09 Final line search alpha, max atom move = 1 2.49267e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45495 | 0.45495 | 0.45495 | 0.0 | 81.80 Neigh | 0.018072 | 0.018072 | 0.018072 | 0.0 | 3.25 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 3.53 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.14 Other | | 0.06253 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435291 -409.97934 -409.97934 -157.56384 179.2342 -71.192003 -580.73373 -409.97934 0 435300 -409.98052 -409.98052 187.24524 261.04294 201.32568 99.367095 -409.98052 0 435400 -409.98094 -409.98094 10.240258 17.808051 13.473279 -0.56055504 -409.98094 0 435500 -409.98095 -409.98095 1.5475603 2.8951073 1.176935 0.57063871 -409.98095 0 435600 -409.98095 -409.98095 5.1509422 3.2846335 4.2034565 7.9647366 -409.98095 0 435700 -409.98095 -409.98095 -0.21345298 -0.68044828 0.3991056 -0.35901627 -409.98095 0 435800 -409.98095 -409.98095 -0.072398599 -0.25074933 0.012438349 0.021115178 -409.98095 0 435900 -409.98095 -409.98095 0.17249551 0.055568556 0.049394273 0.41252369 -409.98095 0 436000 -409.98095 -409.98095 -0.0044325806 -0.012823188 0.0020346439 -0.0025091979 -409.98095 0 436046 -409.98095 -409.98095 -0.00048566448 -4.8908245e-06 0.00019884252 -0.0016509451 -409.98095 0 Loop time of 0.587153 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.979335133 -409.980952562 -409.980952562 Force two-norm initial, final = 0.546205 4.09666e-06 Force max component initial, final = 0.497491 1.41444e-06 Final line search alpha, max atom move = 1 1.41444e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4735 | 0.4735 | 0.4735 | 0.0 | 80.64 Neigh | 0.026149 | 0.026149 | 0.026149 | 0.0 | 4.45 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.15 Other | | 0.06523 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436046 -410.0385 -410.0385 -229.11085 121.14045 -104.23974 -704.23325 -410.0385 0 436100 -410.04084 -410.04084 -13.620855 -35.856403 -7.4264432 2.4202802 -410.04084 0 436200 -410.04092 -410.04092 -0.14870711 -0.021339853 -0.33338491 -0.091396579 -410.04092 0 436300 -410.04092 -410.04092 -0.046680811 -0.087807522 -0.12079048 0.068555568 -410.04092 0 436396 -410.04092 -410.04092 -0.012027314 -0.03622579 -0.012909141 0.013052989 -410.04092 0 Loop time of 0.311041 on 1 procs for 350 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.038503938 -410.04091882 -410.04091882 Force two-norm initial, final = 0.646392 3.7153e-05 Force max component initial, final = 0.60319 3.10171e-05 Final line search alpha, max atom move = 1 3.10171e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2281 | 0.2281 | 0.2281 | 0.0 | 73.33 Neigh | 0.038121 | 0.038121 | 0.038121 | 0.0 | 12.26 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 3.93 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.16 Other | | 0.03205 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436396 -410.10575 -410.10575 -248.97828 193.73858 -95.642169 -845.03126 -410.10575 0 436400 -410.10697 -410.10697 -947.21987 -1466.0054 -448.60675 -927.04751 -410.10697 0 436500 -410.10893 -410.10893 -10.668621 -8.4655532 -29.004265 5.4639566 -410.10893 0 436600 -410.10895 -410.10895 0.73792143 1.1741112 1.8137617 -0.77410859 -410.10895 0 436700 -410.10895 -410.10895 0.27098588 0.055630758 0.23562774 0.52169915 -410.10895 0 436800 -410.10895 -410.10895 -0.043347367 0.046151944 -0.47461034 0.29841629 -410.10895 0 436900 -410.10895 -410.10895 0.2086918 0.26585445 0.17202837 0.18819258 -410.10895 0 437000 -410.10895 -410.10895 0.012887403 -0.0095093978 0.004397852 0.043773753 -410.10895 0 437100 -410.10895 -410.10895 0.0019608779 -0.17948737 0.14513362 0.040236389 -410.10895 0 437200 -410.10895 -410.10895 0.0015679126 0.0012815587 0.0012664895 0.0021556897 -410.10895 0 437300 -410.10895 -410.10895 1.38681e-06 1.3548221e-07 3.8691814e-06 1.5576635e-07 -410.10895 0 437383 -410.10895 -410.10895 -1.4381733e-07 1.3267041e-07 2.6479497e-08 -5.9060189e-07 -410.10895 0 Loop time of 0.750047 on 1 procs for 987 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105754523 -410.108950082 -410.108950082 Force two-norm initial, final = 0.775284 5.95771e-10 Force max component initial, final = 0.723628 5.05831e-10 Final line search alpha, max atom move = 1 5.05831e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60513 | 0.60513 | 0.60513 | 0.0 | 80.68 Neigh | 0.034093 | 0.034093 | 0.034093 | 0.0 | 4.55 Comm | 0.02673 | 0.02673 | 0.02673 | 0.0 | 3.56 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.15 Other | | 0.08282 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437383 -410.17788 -410.17788 -259.33284 202.8624 -98.437011 -882.4239 -410.17788 0 437400 -410.18094 -410.18094 -71.184548 -82.465697 -4.6601304 -126.42782 -410.18094 0 437500 -410.18138 -410.18138 -7.1678159 -11.67756 -3.3347509 -6.4911363 -410.18138 0 437600 -410.18139 -410.18139 -0.29861292 0.059700653 -0.68576508 -0.26977432 -410.18139 0 437700 -410.18139 -410.18139 0.06870021 0.88510864 -0.98577395 0.30676594 -410.18139 0 437800 -410.18139 -410.18139 0.020733931 0.02707099 0.016849304 0.018281498 -410.18139 0 437900 -410.18139 -410.18139 2.386919e-05 2.0662021e-05 2.2078838e-05 2.8866712e-05 -410.18139 0 438000 -410.18139 -410.18139 -2.2412045e-08 -1.8254089e-08 -3.1457036e-08 -1.7525011e-08 -410.18139 0 438048 -410.18139 -410.18139 -2.5869174e-09 -4.4851022e-09 -3.4188908e-09 1.4324083e-10 -410.18139 0 Loop time of 0.515326 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177879446 -410.181386561 -410.181386561 Force two-norm initial, final = 0.809616 5.65905e-12 Force max component initial, final = 0.755469 3.83799e-12 Final line search alpha, max atom move = 1 3.83799e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41062 | 0.41062 | 0.41062 | 0.0 | 79.68 Neigh | 0.028826 | 0.028826 | 0.028826 | 0.0 | 5.59 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 3.61 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.15 Other | | 0.05639 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438048 -410.24958 -410.24958 -210.68127 225.97088 -92.395437 -765.61924 -410.24958 0 438100 -410.25248 -410.25248 -5.0587627 -12.061351 -0.7951372 -2.3197995 -410.25248 0 438200 -410.25255 -410.25255 0.4846918 0.050645703 0.66394226 0.73948746 -410.25255 0 438300 -410.25255 -410.25255 0.83448566 1.4984594 0.98548121 0.019516345 -410.25255 0 438400 -410.25255 -410.25255 0.085646494 -0.13969036 -0.065949602 0.46257944 -410.25255 0 438500 -410.25255 -410.25255 -0.040863175 -0.074679435 -0.015798706 -0.032111385 -410.25255 0 438600 -410.25255 -410.25255 -0.0065140526 0.059716023 0.077268961 -0.15652714 -410.25255 0 438680 -410.25255 -410.25255 0.012536986 -0.022110375 -0.076415729 0.13613706 -410.25255 0 Loop time of 0.47722 on 1 procs for 632 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249577909 -410.252547011 -410.252547011 Force two-norm initial, final = 0.718306 0.000136324 Force max component initial, final = 0.655312 0.000116544 Final line search alpha, max atom move = 1 0.000116544 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3823 | 0.3823 | 0.3823 | 0.0 | 80.11 Neigh | 0.025222 | 0.025222 | 0.025222 | 0.0 | 5.29 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 3.56 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.14 Other | | 0.05188 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438680 -410.31364 -410.31364 -165.58396 223.00232 -55.077635 -664.67656 -410.31364 0 438700 -410.3156 -410.3156 -27.143562 1.7889688 -44.737645 -38.482009 -410.3156 0 438800 -410.31592 -410.31592 -4.7365098 -5.3201037 -7.49148 -1.3979457 -410.31592 0 438900 -410.31593 -410.31593 -1.1075888 -1.2937345 -3.1606747 1.1316429 -410.31593 0 439000 -410.31593 -410.31593 1.919947 1.4104189 1.3428422 3.00658 -410.31593 0 439100 -410.31593 -410.31593 0.015826442 0.030527998 0.010731449 0.0062198779 -410.31593 0 439200 -410.31593 -410.31593 0.00093313054 0.00093794422 0.0032992836 -0.0014378362 -410.31593 0 439300 -410.31593 -410.31593 9.8299691e-05 0.00046927403 -0.0001726922 -1.6827646e-06 -410.31593 0 439400 -410.31593 -410.31593 2.128985e-09 3.1229235e-07 -2.0567858e-07 -1.0022681e-07 -410.31593 0 439500 -410.31593 -410.31593 8.1630968e-09 2.5894152e-10 2.3322197e-08 9.0815242e-10 -410.31593 0 439524 -410.31593 -410.31593 3.2933487e-09 3.8658922e-09 3.3933584e-09 2.6207955e-09 -410.31593 0 Loop time of 0.657084 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313641521 -410.315928915 -410.315928915 Force two-norm initial, final = 0.628794 7.02101e-12 Force max component initial, final = 0.568803 3.30695e-12 Final line search alpha, max atom move = 1 3.30695e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52489 | 0.52489 | 0.52489 | 0.0 | 79.88 Neigh | 0.035064 | 0.035064 | 0.035064 | 0.0 | 5.34 Comm | 0.023771 | 0.023771 | 0.023771 | 0.0 | 3.62 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.15 Other | | 0.07219 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439524 -410.36437 -410.36437 -80.80284 207.42201 -34.101917 -415.72861 -410.36437 0 439600 -410.36554 -410.36554 6.5845843 0.18564215 -0.30972199 19.877833 -410.36554 0 439700 -410.36555 -410.36555 0.99149997 0.8178394 1.5321638 0.62449668 -410.36555 0 439800 -410.36556 -410.36556 1.5186596 0.35580106 3.4555569 0.74462078 -410.36556 0 439900 -410.36556 -410.36556 0.18797324 0.050597317 0.47906428 0.034258111 -410.36556 0 440000 -410.36556 -410.36556 -0.043142903 0.0010048761 -0.037171065 -0.093262521 -410.36556 0 440100 -410.36556 -410.36556 0.1244705 0.086390468 0.1732825 0.11373854 -410.36556 0 440200 -410.36556 -410.36556 -0.00033847873 -0.00019252582 -0.0009537833 0.00013087292 -410.36556 0 440257 -410.36556 -410.36556 1.2922656e-06 -4.1663238e-06 6.8954877e-06 1.1476329e-06 -410.36556 0 Loop time of 0.56349 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364374575 -410.365557132 -410.365557132 Force two-norm initial, final = 0.421181 3.07027e-08 Force max component initial, final = 0.355711 7.14564e-09 Final line search alpha, max atom move = 1 7.14564e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45629 | 0.45629 | 0.45629 | 0.0 | 80.98 Neigh | 0.02281 | 0.02281 | 0.02281 | 0.0 | 4.05 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 3.56 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.15 Other | | 0.06336 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440257 -410.39507 -410.39507 -81.859733 87.308319 -32.350384 -300.53713 -410.39507 0 440300 -410.39561 -410.39561 2.7550321 4.7673277 16.068733 -12.570964 -410.39561 0 440400 -410.39563 -410.39563 -0.39723256 0.12282563 -0.38112753 -0.93339577 -410.39563 0 440500 -410.39563 -410.39563 -0.30936079 -0.042477169 -0.32045981 -0.56514539 -410.39563 0 440600 -410.39563 -410.39563 -0.26215894 -0.13736443 -0.012099283 -0.63701311 -410.39563 0 440700 -410.39563 -410.39563 0.089346392 0.088127255 0.079047171 0.10086475 -410.39563 0 440800 -410.39563 -410.39563 0.0017678436 0.0045384744 0.00045736604 0.00030769054 -410.39563 0 440900 -410.39563 -410.39563 3.8693821e-05 0.00022860212 0.00013542892 -0.00024794957 -410.39563 0 441000 -410.39563 -410.39563 4.3161643e-08 1.3619674e-06 9.9115942e-07 -2.2236419e-06 -410.39563 0 441100 -410.39563 -410.39563 -7.1245841e-09 -1.3792466e-08 1.90521e-08 -2.6633387e-08 -410.39563 0 441104 -410.39563 -410.39563 -7.8388369e-09 -2.6355857e-08 1.7049409e-08 -1.4210063e-08 -410.39563 0 Loop time of 0.627524 on 1 procs for 847 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.395073795 -410.395626172 -410.395626172 Force two-norm initial, final = 0.28305 3.00283e-11 Force max component initial, final = 0.25713 2.25449e-11 Final line search alpha, max atom move = 1 2.25449e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5165 | 0.5165 | 0.5165 | 0.0 | 82.31 Neigh | 0.01693 | 0.01693 | 0.01693 | 0.0 | 2.70 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 3.50 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.16 Other | | 0.07093 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441104 -410.40192 -410.40192 26.949306 38.666218 6.9696379 35.212062 -410.40192 0 441200 -410.40193 -410.40193 0.6444692 0.28996994 0.77128331 0.87215435 -410.40193 0 441300 -410.40193 -410.40193 0.19150558 0.36687827 0.3407697 -0.13313123 -410.40193 0 441400 -410.40193 -410.40193 0.039769499 -0.090463866 0.13749505 0.072277311 -410.40193 0 441500 -410.40193 -410.40193 0.0023440326 -0.019363761 0.025243115 0.0011527439 -410.40193 0 441600 -410.40193 -410.40193 -5.7578125e-06 -4.6794264e-06 -5.6903214e-06 -6.9036896e-06 -410.40193 0 441700 -410.40193 -410.40193 1.3420282e-07 1.2742031e-07 1.2727587e-07 1.4791227e-07 -410.40193 0 441800 -410.40193 -410.40193 6.6634767e-09 -4.3148288e-10 1.3217323e-08 7.2045897e-09 -410.40193 0 441900 -410.40193 -410.40193 1.4895091e-10 1.7364917e-09 -8.9355945e-11 -1.200283e-09 -410.40193 0 442000 -410.40193 -410.40193 6.6211171e-09 5.6520778e-09 7.9692574e-09 6.242016e-09 -410.40193 0 442022 -410.40193 -410.40193 -1.8025982e-09 -5.0051414e-09 -2.49461e-09 2.0919567e-09 -410.40193 0 Loop time of 0.669045 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401915217 -410.401931518 -410.401931518 Force two-norm initial, final = 0.049133 5.28994e-12 Force max component initial, final = 0.0330791 4.28192e-12 Final line search alpha, max atom move = 1 4.28192e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56461 | 0.56461 | 0.56461 | 0.0 | 84.39 Neigh | 0.0025909 | 0.0025909 | 0.0025909 | 0.0 | 0.39 Comm | 0.022705 | 0.022705 | 0.022705 | 0.0 | 3.39 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.16 Other | | 0.07793 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442022 -410.3834 -410.3834 9.8309396 -94.211454 22.762491 100.94178 -410.3834 0 442100 -410.38354 -410.38354 -0.63664766 -2.5796317 0.13218399 0.53750474 -410.38354 0 442200 -410.38354 -410.38354 -0.1504366 -1.0120616 0.22254448 0.33820731 -410.38354 0 442300 -410.38354 -410.38354 0.75675164 0.63487707 0.54794848 1.0874294 -410.38354 0 442400 -410.38354 -410.38354 0.053634194 0.056760077 0.041026498 0.063116008 -410.38354 0 442500 -410.38354 -410.38354 9.1268195e-05 2.0508757e-05 0.00016307403 9.0221798e-05 -410.38354 0 442600 -410.38354 -410.38354 5.3499536e-06 3.8053794e-06 3.8370273e-06 8.4074541e-06 -410.38354 0 442700 -410.38354 -410.38354 8.6296468e-09 -1.9133373e-09 3.5076822e-09 2.4294596e-08 -410.38354 0 442800 -410.38354 -410.38354 1.6522051e-09 3.7140256e-09 -3.5673929e-09 4.8099826e-09 -410.38354 0 442886 -410.38354 -410.38354 -2.3979709e-09 -3.8672441e-10 -2.7680387e-09 -4.0391495e-09 -410.38354 0 Loop time of 0.640669 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383402003 -410.383539114 -410.383539114 Force two-norm initial, final = 0.130817 4.36334e-12 Force max component initial, final = 0.0863577 3.45542e-12 Final line search alpha, max atom move = 1 3.45542e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53951 | 0.53951 | 0.53951 | 0.0 | 84.21 Neigh | 0.0032051 | 0.0032051 | 0.0032051 | 0.0 | 0.50 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 3.43 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.15 Other | | 0.07483 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442886 -410.34263 -410.34263 38.162615 -210.93826 11.484331 313.94177 -410.34263 0 442900 -410.34333 -410.34333 87.931726 122.73939 40.369041 100.68674 -410.34333 0 443000 -410.34343 -410.34343 2.2556361 -4.4773121 8.1294431 3.1147772 -410.34343 0 443100 -410.34343 -410.34343 -0.14324452 0.58545872 -0.31440226 -0.70079001 -410.34343 0 443200 -410.34343 -410.34343 -0.066752441 0.18859997 -0.43720074 0.048343442 -410.34343 0 443300 -410.34343 -410.34343 -0.00027129148 0.004891481 -2.3324675e-05 -0.0056820308 -410.34343 0 443400 -410.34343 -410.34343 -3.7070587e-06 1.9727868e-05 -1.1019521e-05 -1.9829523e-05 -410.34343 0 443500 -410.34343 -410.34343 -1.2191955e-08 4.3764181e-07 -4.6633665e-08 -4.2758401e-07 -410.34343 0 443600 -410.34343 -410.34343 -2.4059277e-07 -1.7335439e-07 -2.5598048e-07 -2.9244344e-07 -410.34343 0 443681 -410.34343 -410.34343 -1.0298546e-08 -7.5335502e-10 -4.4434889e-09 -2.5698794e-08 -410.34343 0 Loop time of 0.599155 on 1 procs for 795 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342625194 -410.343430107 -410.343430107 Force two-norm initial, final = 0.343446 2.31039e-11 Force max component initial, final = 0.268586 2.19832e-11 Final line search alpha, max atom move = 1 2.19832e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49584 | 0.49584 | 0.49584 | 0.0 | 82.76 Neigh | 0.013236 | 0.013236 | 0.013236 | 0.0 | 2.21 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 3.49 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.16 Other | | 0.06804 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443681 -410.28585 -410.28585 137.82934 -244.20207 63.526944 594.16316 -410.28585 0 443700 -410.28748 -410.28748 -37.745087 -165.86939 -20.524378 73.158509 -410.28748 0 443800 -410.28768 -410.28768 0.51361034 2.3027446 -1.4716953 0.70978173 -410.28768 0 443900 -410.28769 -410.28769 1.5018636 0.56144852 2.2158164 1.7283258 -410.28769 0 444000 -410.28769 -410.28769 -0.098273643 -0.26599334 0.046617451 -0.075445038 -410.28769 0 444100 -410.28769 -410.28769 -8.3920561e-05 -0.0015814896 0.00032794697 0.0010017809 -410.28769 0 444200 -410.28769 -410.28769 -1.6674598e-05 -2.3354267e-05 -2.1202817e-05 -5.4667097e-06 -410.28769 0 444300 -410.28769 -410.28769 -6.3718562e-08 -2.5626849e-07 2.5785564e-07 -1.9274284e-07 -410.28769 0 444400 -410.28769 -410.28769 1.6894934e-08 2.179318e-08 1.8048586e-08 1.0843037e-08 -410.28769 0 444453 -410.28769 -410.28769 -6.4498813e-09 -5.3656478e-09 -1.1017908e-08 -2.9660877e-09 -410.28769 0 Loop time of 0.595831 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285847412 -410.287685796 -410.287685796 Force two-norm initial, final = 0.57863 1.16133e-11 Force max component initial, final = 0.508353 9.42711e-12 Final line search alpha, max atom move = 1 9.42711e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47912 | 0.47912 | 0.47912 | 0.0 | 80.41 Neigh | 0.028302 | 0.028302 | 0.028302 | 0.0 | 4.75 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 3.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.15 Other | | 0.06598 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444453 -410.21881 -410.21881 206.79566 -250.49449 111.54851 759.33296 -410.21881 0 444500 -410.22147 -410.22147 11.629623 -44.302342 67.672431 11.518781 -410.22147 0 444600 -410.22155 -410.22155 0.22128695 3.8232218 -2.0768973 -1.0824636 -410.22155 0 444700 -410.22155 -410.22155 -1.4103526 -0.89182805 -1.4142414 -1.9249884 -410.22155 0 444800 -410.22155 -410.22155 -0.39690227 0.35189761 -0.086389433 -1.456215 -410.22155 0 444900 -410.22155 -410.22155 0.06090225 0.077131502 0.050627683 0.054947564 -410.22155 0 444929 -410.22155 -410.22155 -0.0010076132 0.0028535638 -0.0023024656 -0.0035739378 -410.22155 0 Loop time of 0.374993 on 1 procs for 476 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218809404 -410.221554751 -410.221554751 Force two-norm initial, final = 0.722163 4.796e-06 Force max component initial, final = 0.649744 3.0576e-06 Final line search alpha, max atom move = 1 3.0576e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29099 | 0.29099 | 0.29099 | 0.0 | 77.60 Neigh | 0.029397 | 0.029397 | 0.029397 | 0.0 | 7.84 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 3.71 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.14 Other | | 0.04008 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444929 -410.1796 -410.1796 130.02055 23.48924 -97.673693 464.24611 -410.1796 0 445000 -410.18059 -410.18059 14.347575 25.906461 21.551452 -4.4151892 -410.18059 0 445100 -410.18061 -410.18061 -0.22859965 1.5566087 -1.3633593 -0.87904842 -410.18061 0 445200 -410.18061 -410.18061 0.49401221 0.56444064 0.59329346 0.32430253 -410.18061 0 445300 -410.18061 -410.18061 -0.0017788659 -0.028583766 -0.024348936 0.047596104 -410.18061 0 445400 -410.18061 -410.18061 1.8693167e-06 -2.8238999e-05 -2.8541726e-05 6.2388675e-05 -410.18061 0 445421 -410.18061 -410.18061 2.4012913e-08 -1.0493643e-05 8.6840688e-06 1.8816132e-06 -410.18061 0 Loop time of 0.39712 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179603968 -410.180605695 -410.180605695 Force two-norm initial, final = 0.425596 2.46118e-08 Force max component initial, final = 0.397314 8.98186e-09 Final line search alpha, max atom move = 1 8.98186e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31517 | 0.31517 | 0.31517 | 0.0 | 79.36 Neigh | 0.022996 | 0.022996 | 0.022996 | 0.0 | 5.79 Comm | 0.014367 | 0.014367 | 0.014367 | 0.0 | 3.62 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.14 Other | | 0.0439 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445421 -410.10273 -410.10273 239.22602 -250.56262 92.217224 876.02346 -410.10273 0 445500 -410.10618 -410.10618 -1.671124 0.76868832 -3.063057 -2.7190035 -410.10618 0 445600 -410.10622 -410.10622 -1.42568 -1.7130114 -1.4826641 -1.0813646 -410.10622 0 445700 -410.10622 -410.10622 0.2565845 0.6373018 0.30542486 -0.17297317 -410.10622 0 445800 -410.10622 -410.10622 0.018543057 0.41306441 -0.1857307 -0.17170454 -410.10622 0 445900 -410.10622 -410.10622 -0.070189372 -0.0048361076 -0.10496755 -0.10076446 -410.10622 0 445981 -410.10622 -410.10622 0.00040260598 -5.0981537e-05 0.0082687448 -0.0070099453 -410.10622 0 Loop time of 0.438289 on 1 procs for 560 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.102729945 -410.106221233 -410.106221233 Force two-norm initial, final = 0.819325 9.45951e-06 Force max component initial, final = 0.74981 7.07843e-06 Final line search alpha, max atom move = 1 7.07843e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3477 | 0.3477 | 0.3477 | 0.0 | 79.33 Neigh | 0.026598 | 0.026598 | 0.026598 | 0.0 | 6.07 Comm | 0.015917 | 0.015917 | 0.015917 | 0.0 | 3.63 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.14 Other | | 0.04738 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445981 -410.03144 -410.03144 233.52601 -243.0058 91.661534 851.92229 -410.03144 0 446000 -410.03429 -410.03429 -103.07209 11.119444 -97.246826 -223.08889 -410.03429 0 446100 -410.03467 -410.03467 -0.97740858 -1.2390698 0.72731204 -2.4204679 -410.03467 0 446200 -410.03468 -410.03468 -0.69439059 0.041990689 0.4018954 -2.5270579 -410.03468 0 446300 -410.03468 -410.03468 -0.46346666 -1.0707287 -0.80960752 0.4899362 -410.03468 0 446400 -410.03468 -410.03468 0.35634661 1.3054107 -0.14958648 -0.086784432 -410.03468 0 446500 -410.03468 -410.03468 -0.00042141653 -0.00084727852 0.001421712 -0.001838683 -410.03468 0 446598 -410.03468 -410.03468 -7.131182e-08 -1.249011e-06 1.6730549e-06 -6.3797945e-07 -410.03468 0 Loop time of 0.487992 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.031440771 -410.034678139 -410.034678139 Force two-norm initial, final = 0.796193 2.79975e-09 Force max component initial, final = 0.729335 1.43253e-09 Final line search alpha, max atom move = 1 1.43253e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39548 | 0.39548 | 0.39548 | 0.0 | 81.04 Neigh | 0.020135 | 0.020135 | 0.020135 | 0.0 | 4.13 Comm | 0.017177 | 0.017177 | 0.017177 | 0.0 | 3.52 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.15 Other | | 0.05437 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446598 -409.96757 -409.96757 243.94474 -163.4913 98.441112 796.88442 -409.96757 0 446600 -409.96778 -409.96778 9.9355881 70.658752 70.614388 -111.46638 -409.96778 0 446700 -409.9704 -409.9704 -4.3891055 4.4997303 -1.5708782 -16.096169 -409.9704 0 446800 -409.97041 -409.97041 0.79696989 -1.8498458 0.99119855 3.2495569 -409.97041 0 446900 -409.97041 -409.97041 0.61641832 1.2909793 0.75262546 -0.19434977 -409.97041 0 447000 -409.97041 -409.97041 -0.025570355 -0.0023464692 -0.0018241096 -0.072540486 -409.97041 0 447100 -409.97041 -409.97041 -0.0069879146 0.0082265762 -0.016385234 -0.012805086 -409.97041 0 447200 -409.97041 -409.97041 -0.031784789 -0.034130906 -0.065418631 0.0041951695 -409.97041 0 447300 -409.97041 -409.97041 -0.010695276 -0.0039985323 -0.01051814 -0.017569157 -409.97041 0 447400 -409.97041 -409.97041 -1.8314551e-07 -1.7510635e-07 -1.4286309e-07 -2.3146709e-07 -409.97041 0 447500 -409.97041 -409.97041 -7.6013747e-09 -4.3583763e-09 -6.9096979e-09 -1.153605e-08 -409.97041 0 447551 -409.97041 -409.97041 -2.1835617e-09 1.9474145e-09 -9.7466726e-10 -7.5234322e-09 -409.97041 0 Loop time of 0.731492 on 1 procs for 953 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.96756945 -409.970408271 -409.970408271 Force two-norm initial, final = 0.733027 7.0224e-12 Force max component initial, final = 0.682362 6.44159e-12 Final line search alpha, max atom move = 1 6.44159e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.591 | 0.591 | 0.591 | 0.0 | 80.79 Neigh | 0.032956 | 0.032956 | 0.032956 | 0.0 | 4.51 Comm | 0.026018 | 0.026018 | 0.026018 | 0.0 | 3.56 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.14 Other | | 0.08028 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447551 -409.91433 -409.91433 180.29189 -194.71098 70.584005 665.00264 -409.91433 0 447600 -409.91622 -409.91622 23.350544 109.32953 30.614448 -69.892341 -409.91622 0 447700 -409.91627 -409.91627 0.062677353 0.60035972 -0.79652188 0.38419421 -409.91627 0 447800 -409.91627 -409.91627 0.17130339 -0.034062099 0.50291053 0.045061728 -409.91627 0 447900 -409.91627 -409.91627 -0.1116959 -0.12054096 -0.098486293 -0.11606045 -409.91627 0 448000 -409.91627 -409.91627 0.00031485675 -0.00041308332 -0.0042329128 0.0055905664 -409.91627 0 448100 -409.91627 -409.91627 0.0017362872 0.0013060295 0.0018937539 0.0020090782 -409.91627 0 448200 -409.91627 -409.91627 2.1671697e-05 -1.3972094e-05 6.9786792e-05 9.2003923e-06 -409.91627 0 448300 -409.91627 -409.91627 1.8516806e-07 2.1303435e-07 2.01778e-07 1.4069183e-07 -409.91627 0 448400 -409.91627 -409.91627 1.1325768e-08 -7.1333918e-09 -4.8599461e-09 4.5970641e-08 -409.91627 0 448500 -409.91627 -409.91627 -3.8456449e-09 -9.4711527e-09 -3.1732755e-09 1.1074934e-09 -409.91627 0 448542 -409.91627 -409.91627 1.5008841e-09 6.5098501e-10 1.1196194e-09 2.732048e-09 -409.91627 0 Loop time of 0.765608 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914334756 -409.916266957 -409.916266957 Force two-norm initial, final = 0.62174 3.01042e-12 Force max component initial, final = 0.569567 2.33971e-12 Final line search alpha, max atom move = 1 2.33971e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62432 | 0.62432 | 0.62432 | 0.0 | 81.55 Neigh | 0.026638 | 0.026638 | 0.026638 | 0.0 | 3.48 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 3.49 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.15 Other | | 0.08657 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448542 -409.87154 -409.87154 141.30675 -152.43233 54.324994 522.02758 -409.87154 0 448600 -409.87289 -409.87289 -29.112428 22.526917 -45.200508 -64.663691 -409.87289 0 448700 -409.87294 -409.87294 -4.0137208 -1.4772064 -1.7158212 -8.8481347 -409.87294 0 448800 -409.87294 -409.87294 -0.2268199 -0.10989287 -0.18286285 -0.38770397 -409.87294 0 448900 -409.87294 -409.87294 -0.15141307 -0.41644558 0.045884498 -0.083678126 -409.87294 0 449000 -409.87294 -409.87294 0.0029922187 -0.00424205 0.011287178 0.0019315281 -409.87294 0 449100 -409.87294 -409.87294 0.00026812146 0.00034345566 0.00013011765 0.00033079108 -409.87294 0 449200 -409.87294 -409.87294 9.3014288e-07 1.1476337e-06 9.0544537e-07 7.3734954e-07 -409.87294 0 449300 -409.87294 -409.87294 1.3669849e-07 6.4202575e-08 1.8786537e-07 1.5802753e-07 -409.87294 0 449326 -409.87294 -409.87294 -9.3102645e-10 5.0452061e-09 -4.5535665e-09 -3.284719e-09 -409.87294 0 Loop time of 0.603537 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.87153565 -409.872939497 -409.872939497 Force two-norm initial, final = 0.488245 7.12554e-12 Force max component initial, final = 0.447188 4.3232e-12 Final line search alpha, max atom move = 1 4.3232e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49213 | 0.49213 | 0.49213 | 0.0 | 81.54 Neigh | 0.021398 | 0.021398 | 0.021398 | 0.0 | 3.55 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 3.55 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.14 Other | | 0.06758 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449326 -409.84122 -409.84122 106.71284 -101.79394 40.194514 381.73797 -409.84122 0 449400 -409.84202 -409.84202 -1.865028 -3.9892786 -2.7761829 1.1703777 -409.84202 0 449500 -409.84204 -409.84204 -1.6389327 -0.45265678 1.2184136 -5.6825549 -409.84204 0 449600 -409.84204 -409.84204 -0.2552014 0.0849083 -0.74035697 -0.11015554 -409.84204 0 449700 -409.84204 -409.84204 -0.013882567 -0.011375955 -0.02393608 -0.0063356651 -409.84204 0 449800 -409.84204 -409.84204 -0.0043208124 -0.003651996 7.5496782e-05 -0.009385938 -409.84204 0 449900 -409.84204 -409.84204 -9.6102144e-05 1.0453803e-06 -8.5432151e-05 -0.00020391966 -409.84204 0 450000 -409.84204 -409.84204 -2.1017571e-05 -0.00012423097 4.3828617e-05 1.7349635e-05 -409.84204 0 450002 -409.84204 -409.84204 -2.2873263e-05 -2.235383e-05 -2.9815469e-05 -1.6450489e-05 -409.84204 0 Loop time of 0.545338 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.841224404 -409.842038512 -409.842038512 Force two-norm initial, final = 0.354491 3.90071e-08 Force max component initial, final = 0.32707 2.55487e-08 Final line search alpha, max atom move = 1 2.55487e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43948 | 0.43948 | 0.43948 | 0.0 | 80.59 Neigh | 0.024158 | 0.024158 | 0.024158 | 0.0 | 4.43 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 3.57 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.14 Other | | 0.06135 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450002 -409.82394 -409.82394 82.844239 -1.8288965 22.276701 228.08491 -409.82394 0 450100 -409.82418 -409.82418 0.83089197 1.1175877 0.80228916 0.57279904 -409.82418 0 450200 -409.82418 -409.82418 0.054753812 0.096122121 0.019938455 0.048200859 -409.82418 0 450300 -409.82418 -409.82418 0.45043904 0.6883987 0.44151131 0.2214071 -409.82418 0 450400 -409.82418 -409.82418 -0.008821666 -0.049627457 0.02437813 -0.0012156711 -409.82418 0 450500 -409.82418 -409.82418 0.00012147558 0.0030332281 -0.0023375374 -0.00033126396 -409.82418 0 450600 -409.82418 -409.82418 0.00010291632 -2.428942e-05 0.0002209252 0.00011211319 -409.82418 0 450700 -409.82418 -409.82418 -1.4102627e-08 7.6709191e-09 1.2287808e-07 -1.7285688e-07 -409.82418 0 450800 -409.82418 -409.82418 -6.373394e-09 -6.4968018e-10 -1.0502871e-08 -7.9676305e-09 -409.82418 0 450900 -409.82418 -409.82418 1.7072468e-08 -1.2067964e-09 2.9305816e-08 2.3118385e-08 -409.82418 0 451000 -409.82418 -409.82418 -1.8152822e-09 3.8163913e-09 -4.0689421e-09 -5.1932958e-09 -409.82418 0 451023 -409.82418 -409.82418 3.9420163e-09 1.6470661e-09 5.2341447e-09 4.9448379e-09 -409.82418 0 Loop time of 0.757996 on 1 procs for 1021 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.823944167 -409.824181549 -409.824181549 Force two-norm initial, final = 0.205549 6.59353e-12 Force max component initial, final = 0.195449 4.48558e-12 Final line search alpha, max atom move = 1 4.48558e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63721 | 0.63721 | 0.63721 | 0.0 | 84.07 Neigh | 0.0068073 | 0.0068073 | 0.0068073 | 0.0 | 0.90 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 3.40 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.15 Other | | 0.08689 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451023 -409.8199 -409.8199 36.522472 37.32047 5.3674585 66.879487 -409.8199 0 451100 -409.81994 -409.81994 -1.6987026 -2.2294169 -0.3311584 -2.5355326 -409.81994 0 451200 -409.81994 -409.81994 -1.9922669 -3.122808 -2.7970898 -0.056903084 -409.81994 0 451300 -409.81994 -409.81994 -0.40729306 -0.57728638 -0.34295785 -0.30163495 -409.81994 0 451400 -409.81994 -409.81994 0.010202563 0.052892448 -0.0051655545 -0.017119203 -409.81994 0 451500 -409.81994 -409.81994 0.049236883 0.046470277 0.085135273 0.016105099 -409.81994 0 451600 -409.81994 -409.81994 0.00026100262 0.00023881814 0.0002305259 0.00031366384 -409.81994 0 451700 -409.81994 -409.81994 4.4985039e-08 2.250376e-07 -2.2942543e-07 1.3934295e-07 -409.81994 0 451800 -409.81994 -409.81994 -1.6569932e-09 -2.1227768e-08 1.3485944e-09 1.4908194e-08 -409.81994 0 451900 -409.81994 -409.81994 3.5167562e-09 1.0817855e-09 9.629979e-09 -1.6149581e-10 -409.81994 0 452000 -409.81994 -409.81994 4.6632609e-09 7.4763912e-09 4.0560985e-09 2.4572932e-09 -409.81994 0 452088 -409.81994 -409.81994 1.4968603e-09 -1.6221641e-10 -1.0333837e-09 5.6861811e-09 -409.81994 0 Loop time of 0.793586 on 1 procs for 1065 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819902915 -409.819939389 -409.819939389 Force two-norm initial, final = 0.0699186 5.12862e-12 Force max component initial, final = 0.0573144 4.873e-12 Final line search alpha, max atom move = 1 4.873e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67138 | 0.67138 | 0.67138 | 0.0 | 84.60 Neigh | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.31 Comm | 0.026537 | 0.026537 | 0.026537 | 0.0 | 3.34 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.15 Other | | 0.09182 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452088 -409.82852 -409.82852 -50.64256 -18.804049 -13.686971 -119.43666 -409.82852 0 452100 -409.82858 -409.82858 -1.4139025 1.6935052 -0.39813928 -5.5370736 -409.82858 0 452200 -409.8286 -409.8286 -3.0136082 -3.2344293 1.9654364 -7.7718319 -409.8286 0 452300 -409.8286 -409.8286 -0.88899347 -2.1069282 -1.0637281 0.50367589 -409.8286 0 452400 -409.8286 -409.8286 -0.7638268 0.53635264 -0.86149914 -1.9663339 -409.8286 0 452471 -409.8286 -409.8286 -0.03090878 -0.031826674 -0.035960196 -0.024939471 -409.8286 0 Loop time of 0.300258 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.82851751 -409.8285964 -409.8285964 Force two-norm initial, final = 0.109764 5.88846e-05 Force max component initial, final = 0.102358 3.08165e-05 Final line search alpha, max atom move = 1 3.08165e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24533 | 0.24533 | 0.24533 | 0.0 | 81.71 Neigh | 0.0098705 | 0.0098705 | 0.0098705 | 0.0 | 3.29 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 3.52 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.15 Other | | 0.03394 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452471 -409.85053 -409.85053 -95.25436 18.695193 -29.898777 -274.5595 -409.85053 0 452500 -409.85085 -409.85085 -4.9358927 17.736593 5.688769 -38.23304 -409.85085 0 452600 -409.85087 -409.85087 4.1519376 1.6485425 12.77984 -1.9725695 -409.85087 0 452700 -409.85087 -409.85087 -0.014017811 0.0092700777 -0.0079498815 -0.043373628 -409.85087 0 452800 -409.85087 -409.85087 -0.0027189741 -0.0027235167 -0.0028112391 -0.0026221664 -409.85087 0 452900 -409.85087 -409.85087 5.9280634e-08 1.1396156e-07 5.7967389e-09 5.8083605e-08 -409.85087 0 452995 -409.85087 -409.85087 8.0628086e-09 1.5232577e-08 7.134081e-09 1.8217681e-09 -409.85087 0 Loop time of 0.389817 on 1 procs for 524 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.850529396 -409.850874365 -409.850874365 Force two-norm initial, final = 0.247773 1.48943e-11 Force max component initial, final = 0.235289 1.30523e-11 Final line search alpha, max atom move = 1 1.30523e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31849 | 0.31849 | 0.31849 | 0.0 | 81.70 Neigh | 0.014191 | 0.014191 | 0.014191 | 0.0 | 3.64 Comm | 0.013753 | 0.013753 | 0.013753 | 0.0 | 3.53 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.14 Other | | 0.04272 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452995 -409.88444 -409.88444 -110.93267 115.25127 -44.539427 -403.50985 -409.88444 0 453000 -409.88493 -409.88493 -11.009994 15.848496 262.32516 -311.20363 -409.88493 0 453100 -409.88519 -409.88519 1.2667567 1.2881 1.4041132 1.108057 -409.88519 0 453200 -409.8852 -409.8852 0.50300009 0.58355835 0.29066303 0.63477888 -409.8852 0 453300 -409.8852 -409.8852 0.011369365 -0.018888025 -0.0025998316 0.055595951 -409.8852 0 453400 -409.8852 -409.8852 5.0405424e-05 -0.00053941674 -0.00065943448 0.0013500675 -409.8852 0 453500 -409.8852 -409.8852 3.4085026e-08 -2.3772933e-06 2.2694449e-06 2.101034e-07 -409.8852 0 453511 -409.8852 -409.8852 1.0976347e-08 -1.876575e-08 1.2419492e-07 -7.2500126e-08 -409.8852 0 Loop time of 0.404367 on 1 procs for 516 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.884436515 -409.88519698 -409.88519698 Force two-norm initial, final = 0.376711 6.50159e-10 Force max component initial, final = 0.345762 1.26264e-10 Final line search alpha, max atom move = 1 1.26264e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32957 | 0.32957 | 0.32957 | 0.0 | 81.50 Neigh | 0.015085 | 0.015085 | 0.015085 | 0.0 | 3.73 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 3.51 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.14 Other | | 0.04482 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453511 -409.92942 -409.92942 -145.03604 156.31286 -58.501699 -532.91929 -409.92942 0 453600 -409.93076 -409.93076 12.719745 9.9844786 14.106488 14.068269 -409.93076 0 453700 -409.93077 -409.93077 -0.15883115 1.6487922 -1.2571571 -0.86812858 -409.93077 0 453800 -409.93077 -409.93077 0.044601344 1.2477764 -0.75041218 -0.36356018 -409.93077 0 453900 -409.93077 -409.93077 -0.23899771 -0.10364115 0.13028689 -0.74363885 -409.93077 0 454000 -409.93077 -409.93077 -0.00454985 -0.0011362251 0.0083182517 -0.020831577 -409.93077 0 454100 -409.93077 -409.93077 -8.3970141e-05 0.00064127455 -0.00076758172 -0.00012560326 -409.93077 0 454200 -409.93077 -409.93077 -3.5889631e-06 -5.7131843e-06 -4.5981521e-06 -4.55553e-07 -409.93077 0 454246 -409.93077 -409.93077 3.7233611e-07 1.9753649e-07 2.7155048e-07 6.4792136e-07 -409.93077 0 Loop time of 0.558492 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929424898 -409.93076919 -409.93076919 Force two-norm initial, final = 0.498519 2.74885e-09 Force max component initial, final = 0.456599 7.6019e-10 Final line search alpha, max atom move = 1 7.6019e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45204 | 0.45204 | 0.45204 | 0.0 | 80.94 Neigh | 0.024881 | 0.024881 | 0.024881 | 0.0 | 4.46 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 3.56 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.14 Other | | 0.06078 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454246 -409.98439 -409.98439 -200.12423 141.3877 -82.363796 -659.39659 -409.98439 0 454300 -409.98642 -409.98642 9.3786549 8.6306425 8.213154 11.292168 -409.98642 0 454400 -409.98647 -409.98647 -0.23644444 -0.39500227 -0.52202812 0.20769706 -409.98647 0 454500 -409.98647 -409.98647 1.031617 0.75566276 2.0215599 0.31762821 -409.98647 0 454600 -409.98647 -409.98647 -0.83905428 -0.75054837 -0.96047799 -0.80613646 -409.98647 0 454700 -409.98647 -409.98647 0.00085247391 0.0089970355 -0.0045971335 -0.0018424803 -409.98647 0 454800 -409.98647 -409.98647 5.366816e-05 0.00057378041 -0.00030911288 -0.00010366305 -409.98647 0 454900 -409.98647 -409.98647 2.0412168e-06 2.0639883e-05 -1.0534436e-05 -3.9817962e-06 -409.98647 0 454972 -409.98647 -409.98647 1.9605241e-07 2.5540698e-08 3.058623e-07 2.5675424e-07 -409.98647 0 Loop time of 0.575202 on 1 procs for 726 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.984389785 -409.986473981 -409.986473981 Force two-norm initial, final = 0.607642 3.74445e-10 Force max component initial, final = 0.564878 2.6198e-10 Final line search alpha, max atom move = 1 2.6198e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4616 | 0.4616 | 0.4616 | 0.0 | 80.25 Neigh | 0.029563 | 0.029563 | 0.029563 | 0.0 | 5.14 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.57 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.14 Other | | 0.06255 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454972 -410.04886 -410.04886 -223.17387 166.29576 -91.319415 -744.49797 -410.04886 0 455000 -410.05136 -410.05136 21.138955 46.004161 21.599244 -4.1865414 -410.05136 0 455100 -410.05164 -410.05164 7.2672531 -2.4002994 18.818068 5.3839912 -410.05164 0 455200 -410.05165 -410.05165 -0.14407577 0.43198289 -0.14702731 -0.71718289 -410.05165 0 455300 -410.05165 -410.05165 -1.5886872 0.21695509 -2.612224 -2.3707928 -410.05165 0 455400 -410.05165 -410.05165 -0.10143446 -0.059235677 -0.1571204 -0.087947316 -410.05165 0 455500 -410.05165 -410.05165 -0.0088126918 -0.0081575466 -0.011789418 -0.0064911109 -410.05165 0 455600 -410.05165 -410.05165 -0.00042230204 0.00010692296 -0.00030871064 -0.0010651184 -410.05165 0 455700 -410.05165 -410.05165 7.7396673e-05 4.4152577e-05 1.615224e-05 0.0001718852 -410.05165 0 455800 -410.05165 -410.05165 -3.6806633e-10 -2.0126381e-08 1.3388846e-08 5.6333354e-09 -410.05165 0 455900 -410.05165 -410.05165 -1.0125884e-08 -1.3192552e-08 -8.8333487e-10 -1.6301765e-08 -410.05165 0 455944 -410.05165 -410.05165 4.7318511e-09 4.9176319e-09 3.1605326e-09 6.1173888e-09 -410.05165 0 Loop time of 0.766862 on 1 procs for 972 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048863182 -410.051647135 -410.051647135 Force two-norm initial, final = 0.687392 7.55806e-12 Force max component initial, final = 0.637656 5.24016e-12 Final line search alpha, max atom move = 1 5.24016e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62363 | 0.62363 | 0.62363 | 0.0 | 81.32 Neigh | 0.030511 | 0.030511 | 0.030511 | 0.0 | 3.98 Comm | 0.026723 | 0.026723 | 0.026723 | 0.0 | 3.48 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.14 Other | | 0.0847 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455944 -410.12082 -410.12082 -213.2131 227.69427 -85.263356 -782.07022 -410.12082 0 456000 -410.12391 -410.12391 57.899681 51.597168 85.637001 36.464873 -410.12391 0 456100 -410.12402 -410.12402 -2.5302506 -4.8813426 -3.4769468 0.76753777 -410.12402 0 456200 -410.12402 -410.12402 0.47808377 0.81870863 -0.92024814 1.5357908 -410.12402 0 456300 -410.12403 -410.12403 -0.12757005 -1.1642743 -0.66971784 1.451282 -410.12403 0 456400 -410.12403 -410.12403 -0.031109341 0.032497129 0.0068720945 -0.13269725 -410.12403 0 456500 -410.12403 -410.12403 -0.00011143314 -5.6808977e-05 -0.00024644031 -3.105015e-05 -410.12403 0 456600 -410.12403 -410.12403 -1.2403531e-05 -1.6617597e-05 -1.3420082e-05 -7.1729132e-06 -410.12403 0 456672 -410.12403 -410.12403 -3.4081601e-07 -1.849268e-06 -5.351485e-06 6.178305e-06 -410.12403 0 Loop time of 0.600357 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.120821265 -410.124025523 -410.124025523 Force two-norm initial, final = 0.732603 7.22409e-09 Force max component initial, final = 0.669664 5.29121e-09 Final line search alpha, max atom move = 1 5.29121e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47451 | 0.47451 | 0.47451 | 0.0 | 79.04 Neigh | 0.038508 | 0.038508 | 0.038508 | 0.0 | 6.41 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 3.58 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.13 Other | | 0.06487 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456672 -410.19589 -410.19589 -217.21561 230.48123 -83.350582 -798.77748 -410.19589 0 456700 -410.19891 -410.19891 2.2445696 -13.795912 16.187299 4.3423218 -410.19891 0 456800 -410.19914 -410.19914 -2.7672209 3.5882344 -12.115439 0.22554243 -410.19914 0 456900 -410.19914 -410.19914 -1.293698 -1.0086631 -2.7515083 -0.12092251 -410.19914 0 457000 -410.19914 -410.19914 -0.46747505 0.10860767 -1.1585879 -0.35244497 -410.19914 0 457100 -410.19914 -410.19914 0.3006095 0.23642758 0.49315725 0.17224367 -410.19914 0 457200 -410.19914 -410.19914 0.0029970903 0.0011458569 -0.015050882 0.022896296 -410.19914 0 457300 -410.19914 -410.19914 0.004296966 0.0029092191 0.0067659985 0.0032156803 -410.19914 0 457400 -410.19914 -410.19914 6.2547659e-05 6.225379e-05 6.3161859e-05 6.2227327e-05 -410.19914 0 457500 -410.19914 -410.19914 -2.179609e-09 7.6421816e-10 -1.2215346e-09 -6.0815107e-09 -410.19914 0 457537 -410.19914 -410.19914 -1.0945978e-08 -1.6644841e-08 1.9192543e-08 -3.5385637e-08 -410.19914 0 Loop time of 0.670482 on 1 procs for 865 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.195893132 -410.199143643 -410.199143643 Force two-norm initial, final = 0.747609 3.75383e-11 Force max component initial, final = 0.6838 3.02977e-11 Final line search alpha, max atom move = 1 3.02977e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54028 | 0.54028 | 0.54028 | 0.0 | 80.58 Neigh | 0.032857 | 0.032857 | 0.032857 | 0.0 | 4.90 Comm | 0.023743 | 0.023743 | 0.023743 | 0.0 | 3.54 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.14 Other | | 0.07244 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457537 -410.26757 -410.26757 -188.50297 233.70481 -46.605222 -752.6085 -410.26757 0 457600 -410.27039 -410.27039 38.004123 18.823291 55.704773 39.484305 -410.27039 0 457700 -410.27046 -410.27046 -0.11351856 0.39801268 -1.4892605 0.75069213 -410.27046 0 457800 -410.27046 -410.27046 0.14994089 0.17486741 0.10018895 0.1747663 -410.27046 0 457836 -410.27046 -410.27046 0.060723374 0.045344672 0.065310411 0.071515038 -410.27046 0 Loop time of 0.25996 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.267570001 -410.270462761 -410.270462761 Force two-norm initial, final = 0.705873 9.23262e-05 Force max component initial, final = 0.644144 6.1221e-05 Final line search alpha, max atom move = 1 6.1221e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19737 | 0.19737 | 0.19737 | 0.0 | 75.92 Neigh | 0.024466 | 0.024466 | 0.024466 | 0.0 | 9.41 Comm | 0.0096829 | 0.0096829 | 0.0096829 | 0.0 | 3.72 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.14 Other | | 0.02802 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457836 -410.33015 -410.33015 -166.85941 189.48158 -33.49665 -656.56318 -410.33015 0 457900 -410.33224 -410.33224 3.6294888 23.599127 8.2017797 -20.91244 -410.33224 0 458000 -410.33229 -410.33229 0.025397192 -0.60932523 0.47713105 0.20838576 -410.33229 0 458100 -410.33229 -410.33229 -0.13577411 0.094084261 -0.25314742 -0.24825916 -410.33229 0 458200 -410.33229 -410.33229 -0.011882088 -0.013460289 -0.010792321 -0.011393654 -410.33229 0 458300 -410.33229 -410.33229 0.0002254616 -0.00026397109 0.00079524096 0.00014511492 -410.33229 0 458400 -410.33229 -410.33229 1.3748965e-07 -2.5250249e-06 -5.0203334e-06 7.9578273e-06 -410.33229 0 458500 -410.33229 -410.33229 -2.9379251e-07 8.8380269e-08 -2.6403937e-07 -7.0571844e-07 -410.33229 0 458600 -410.33229 -410.33229 -5.1191955e-09 2.3477674e-08 -7.3049648e-10 -3.8104764e-08 -410.33229 0 458691 -410.33229 -410.33229 1.6488351e-09 1.6344533e-08 3.0478673e-09 -1.4445895e-08 -410.33229 0 Loop time of 0.683656 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330145341 -410.332289897 -410.332289897 Force two-norm initial, final = 0.611676 1.94728e-11 Force max component initial, final = 0.561843 1.39813e-11 Final line search alpha, max atom move = 1 1.39813e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54461 | 0.54461 | 0.54461 | 0.0 | 79.66 Neigh | 0.040038 | 0.040038 | 0.040038 | 0.0 | 5.86 Comm | 0.024441 | 0.024441 | 0.024441 | 0.0 | 3.58 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.14 Other | | 0.07348 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458691 -410.3768 -410.3768 -89.850618 145.75581 -32.886649 -382.42102 -410.3768 0 458700 -410.37759 -410.37759 -31.049525 19.008547 -3.8843157 -108.27281 -410.37759 0 458800 -410.37783 -410.37783 -4.4293048 -6.4126258 -2.0606767 -4.8146118 -410.37783 0 458900 -410.37784 -410.37784 -0.22397875 -4.9850303 -1.6882117 6.0013058 -410.37784 0 459000 -410.37784 -410.37784 -0.14920241 -0.12604159 0.11555377 -0.43711939 -410.37784 0 459100 -410.37784 -410.37784 0.019059649 0.00089061544 -0.0044585334 0.060746864 -410.37784 0 459200 -410.37784 -410.37784 0.038983662 0.038484929 0.027516965 0.050949094 -410.37784 0 459300 -410.37784 -410.37784 0.00013100314 -0.00011080453 0.00079519282 -0.00029137887 -410.37784 0 459400 -410.37784 -410.37784 -1.5745071e-07 -7.6873793e-07 4.8851169e-05 -4.8554783e-05 -410.37784 0 459474 -410.37784 -410.37784 -2.8340147e-09 -4.4770294e-08 6.3731905e-09 2.9895059e-08 -410.37784 0 Loop time of 0.642472 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376804373 -410.37784294 -410.37784294 Force two-norm initial, final = 0.373804 5.35308e-11 Force max component initial, final = 0.327204 3.82964e-11 Final line search alpha, max atom move = 1 3.82964e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51447 | 0.51447 | 0.51447 | 0.0 | 80.08 Neigh | 0.033737 | 0.033737 | 0.033737 | 0.0 | 5.25 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 3.55 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.14 Other | | 0.07037 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459474 -410.40149 -410.40149 -27.715558 71.944313 2.5245049 -157.61549 -410.40149 0 459500 -410.40171 -410.40171 -0.51801828 -13.036618 -6.0026104 17.485174 -410.40171 0 459600 -410.40172 -410.40172 -0.031464576 0.041438801 0.15867965 -0.29451218 -410.40172 0 459700 -410.40172 -410.40172 -0.15668085 -0.33048857 -0.015532661 -0.12402133 -410.40172 0 459759 -410.40172 -410.40172 0.0048476982 0.053696466 -0.00013153591 -0.039021836 -410.40172 0 Loop time of 0.222394 on 1 procs for 285 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401490053 -410.40171777 -410.40171777 Force two-norm initial, final = 0.161613 6.76622e-05 Force max component initial, final = 0.134847 4.59349e-05 Final line search alpha, max atom move = 1 4.59349e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18055 | 0.18055 | 0.18055 | 0.0 | 81.18 Neigh | 0.0090549 | 0.0090549 | 0.0090549 | 0.0 | 4.07 Comm | 0.0078759 | 0.0078759 | 0.0078759 | 0.0 | 3.54 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.15 Other | | 0.02453 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459759 -410.40114 -410.40114 0.36618704 -43.330914 39.528841 4.900634 -410.40114 0 459800 -410.40116 -410.40116 -0.25292137 -1.9090661 2.0358813 -0.88557937 -410.40116 0 459900 -410.40117 -410.40117 -0.056426886 0.78402203 0.073887704 -1.0271904 -410.40117 0 460000 -410.40117 -410.40117 -0.0047384446 0.094941244 -0.11723925 0.0080826688 -410.40117 0 460100 -410.40117 -410.40117 -0.021202294 -0.024267121 -0.10510685 0.065767092 -410.40117 0 460200 -410.40117 -410.40117 0.0016009384 0.0020841665 0.0022998086 0.00041884005 -410.40117 0 460300 -410.40117 -410.40117 1.693234e-05 2.2766588e-05 1.210086e-05 1.5929572e-05 -410.40117 0 460400 -410.40117 -410.40117 5.9498535e-09 1.6190848e-08 4.5976789e-08 -4.4318077e-08 -410.40117 0 460484 -410.40117 -410.40117 -2.965173e-09 -3.5962955e-09 7.4844149e-10 -6.0476648e-09 -410.40117 0 Loop time of 0.549554 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401135087 -410.401166552 -410.401166552 Force two-norm initial, final = 0.0547238 7.65241e-12 Force max component initial, final = 0.0370705 5.17389e-12 Final line search alpha, max atom move = 1 5.17389e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46373 | 0.46373 | 0.46373 | 0.0 | 84.38 Neigh | 0.0040672 | 0.0040672 | 0.0040672 | 0.0 | 0.74 Comm | 0.018341 | 0.018341 | 0.018341 | 0.0 | 3.34 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.15 Other | | 0.06244 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460484 -410.37641 -410.37641 7.2942107 -164.51648 28.016665 158.38245 -410.37641 0 460500 -410.37664 -410.37664 6.6093579 8.1884946 8.3195552 3.3200239 -410.37664 0 460600 -410.37665 -410.37665 1.8044112 1.4279686 0.080678764 3.9045863 -410.37665 0 460700 -410.37665 -410.37665 -1.0952502 -2.4883071 -1.2405391 0.44309553 -410.37665 0 460800 -410.37665 -410.37665 0.83072103 0.76534086 1.2383281 0.48849418 -410.37665 0 460900 -410.37665 -410.37665 -0.059618958 -0.061529481 -0.17402738 0.056699991 -410.37665 0 461000 -410.37665 -410.37665 -0.00017431647 0.00012786939 0.00068473956 -0.0013355584 -410.37665 0 461052 -410.37665 -410.37665 -0.00044540466 -0.00073177295 -0.0001664181 -0.00043802292 -410.37665 0 Loop time of 0.443288 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376410931 -410.376654017 -410.376654017 Force two-norm initial, final = 0.207786 7.61394e-07 Force max component initial, final = 0.140747 6.2614e-07 Final line search alpha, max atom move = 1 6.2614e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36647 | 0.36647 | 0.36647 | 0.0 | 82.67 Neigh | 0.010759 | 0.010759 | 0.010759 | 0.0 | 2.43 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 3.44 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.14 Other | | 0.05007 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461052 -410.33171 -410.33171 63.357916 -236.15734 51.383279 374.84781 -410.33171 0 461100 -410.33268 -410.33268 -18.155967 -13.884541 -30.354584 -10.228777 -410.33268 0 461200 -410.33271 -410.33271 0.53244999 2.8596501 -1.3859594 0.12365926 -410.33271 0 461300 -410.33271 -410.33271 -0.11667799 0.32062386 0.014248759 -0.6849066 -410.33271 0 461400 -410.33271 -410.33271 0.35147724 0.054072964 0.59510664 0.40525212 -410.33271 0 461500 -410.33271 -410.33271 -0.0043556456 -0.46706662 -0.075224306 0.52922399 -410.33271 0 461600 -410.33271 -410.33271 -0.044734924 -0.081375062 -0.034295429 -0.01853428 -410.33271 0 461700 -410.33271 -410.33271 0.13008527 0.085425458 0.17864908 0.12618127 -410.33271 0 461800 -410.33271 -410.33271 0.0011431343 -0.00051083978 -0.00014836659 0.0040886092 -410.33271 0 461900 -410.33271 -410.33271 1.9149721e-05 4.937892e-05 1.8699838e-05 -1.0629593e-05 -410.33271 0 462000 -410.33271 -410.33271 1.0401852e-06 1.7412111e-06 1.1935102e-06 1.858343e-07 -410.33271 0 462100 -410.33271 -410.33271 3.9730776e-08 -2.6672513e-08 7.0055102e-08 7.5809739e-08 -410.33271 0 462200 -410.33271 -410.33271 1.1104673e-08 1.9296309e-08 8.6140822e-08 -7.2123113e-08 -410.33271 0 462237 -410.33271 -410.33271 1.8436591e-09 -1.9024446e-09 -4.1108226e-10 7.8445043e-09 -410.33271 0 Loop time of 0.898325 on 1 procs for 1185 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331712823 -410.332709968 -410.332709968 Force two-norm initial, final = 0.403198 8.26639e-12 Force max component initial, final = 0.320693 6.71027e-12 Final line search alpha, max atom move = 1 6.71027e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74102 | 0.74102 | 0.74102 | 0.0 | 82.49 Neigh | 0.026128 | 0.026128 | 0.026128 | 0.0 | 2.91 Comm | 0.030522 | 0.030522 | 0.030522 | 0.0 | 3.40 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.15 Other | | 0.09907 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 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 = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462237 -410.27247 -410.27247 185.31956 -240.20097 122.93328 673.22636 -410.27247 0 462300 -410.27461 -410.27461 -5.7153525 -56.190468 30.999759 8.0446523 -410.27461 0 462400 -410.27464 -410.27464 0.46113672 0.79938896 0.4960783 0.087942902 -410.27464 0 462500 -410.27464 -410.27464 -0.019146278 -0.092570056 -0.051606859 0.086738079 -410.27464 0 462600 -410.27464 -410.27464 0.0029314827 -0.0031583364 0.0018508153 0.010101969 -410.27464 0 462606 -410.27464 -410.27464 0.00013865349 4.8239775e-05 0.00019541931 0.00017230139 -410.27464 0 Loop time of 0.303213 on 1 procs for 369 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.272465255 -410.274638171 -410.274638171 Force two-norm initial, final = 0.647683 9.993e-07 Force max component initial, final = 0.575996 2.05282e-07 Final line search alpha, max atom move = 1 2.05282e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23759 | 0.23759 | 0.23759 | 0.0 | 78.36 Neigh | 0.021915 | 0.021915 | 0.021915 | 0.0 | 7.23 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 3.63 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.14 Other | | 0.03222 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462606 -410.20578 -410.20578 207.60485 -266.43661 129.63141 759.61976 -410.20578 0 462700 -410.2085 -410.2085 13.508914 11.216567 22.049024 7.2611501 -410.2085 0 462800 -410.20851 -410.20851 -1.0382602 -2.5814968 0.38332033 -0.91660422 -410.20851 0 462900 -410.20851 -410.20851 -1.2347829 -2.8036491 -0.2456494 -0.6550503 -410.20851 0 463000 -410.20851 -410.20851 0.15698266 -0.37441855 0.5925615 0.25280501 -410.20851 0 463100 -410.20851 -410.20851 -0.001138622 0.0032557073 0.0045529218 -0.011224495 -410.20851 0 463200 -410.20851 -410.20851 -0.00015137106 -0.00076411597 0.0004058493 -9.5846524e-05 -410.20851 0 463300 -410.20851 -410.20851 -0.0003138892 -0.00070345828 -2.9287548e-05 -0.00020892176 -410.20851 0 463400 -410.20851 -410.20851 -1.1355177e-07 -1.5613294e-07 -4.0501917e-08 -1.4402046e-07 -410.20851 0 463500 -410.20851 -410.20851 -4.6474982e-10 -5.7422457e-10 -2.9950871e-10 -5.2051618e-10 -410.20851 0 463511 -410.20851 -410.20851 -1.3003115e-09 -3.3415304e-09 -1.1300207e-09 5.7061672e-10 -410.20851 0 Loop time of 0.722961 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20578136 -410.208513296 -410.208513296 Force two-norm initial, final = 0.728579 3.15609e-12 Force max component initial, final = 0.650011 2.86064e-12 Final line search alpha, max atom move = 1 2.86064e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59472 | 0.59472 | 0.59472 | 0.0 | 82.26 Neigh | 0.021128 | 0.021128 | 0.021128 | 0.0 | 2.92 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 3.44 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.15 Other | | 0.08096 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463511 -410.13756 -410.13756 217.30609 -268.34578 129.29475 790.9693 -410.13756 0 463600 -410.14043 -410.14043 -3.1729396 -2.0392417 -6.3044796 -1.1750976 -410.14043 0 463700 -410.14045 -410.14045 -0.32290217 -0.24360303 -0.61216446 -0.112939 -410.14045 0 463800 -410.14045 -410.14045 0.19666851 -0.090244868 0.12162309 0.55862731 -410.14045 0 463900 -410.14045 -410.14045 0.0018299189 0.00036229355 -0.0036362634 0.0087637267 -410.14045 0 464000 -410.14045 -410.14045 1.6449668e-06 7.1234573e-07 5.9471448e-06 -1.72459e-06 -410.14045 0 464050 -410.14045 -410.14045 2.9043813e-07 2.8150398e-07 2.4781599e-07 3.4199442e-07 -410.14045 0 Loop time of 0.423612 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.137561772 -410.140447188 -410.140447188 Force two-norm initial, final = 0.754912 1.24296e-09 Force max component initial, final = 0.676957 2.9265e-10 Final line search alpha, max atom move = 1 2.9265e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34255 | 0.34255 | 0.34255 | 0.0 | 80.86 Neigh | 0.019127 | 0.019127 | 0.019127 | 0.0 | 4.52 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 3.51 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.14 Other | | 0.04639 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464050 -410.07277 -410.07277 210.61816 -251.35551 120.73943 762.47055 -410.07277 0 464100 -410.07534 -410.07534 -19.705672 -34.237548 -56.214796 31.335328 -410.07534 0 464200 -410.0754 -410.0754 -4.6631788 -5.5515586 -10.991398 2.5534203 -410.0754 0 464300 -410.0754 -410.0754 -0.90067242 -1.1063867 -1.5830239 -0.012606687 -410.0754 0 464400 -410.0754 -410.0754 -0.83569106 -1.7109435 -0.81013607 0.014006402 -410.0754 0 464500 -410.0754 -410.0754 -0.2112443 0.078084592 -0.41769253 -0.29412496 -410.0754 0 464600 -410.0754 -410.0754 0.00016460346 0.00074244387 -0.00050729142 0.00025865793 -410.0754 0 464658 -410.0754 -410.0754 7.9637249e-05 9.6294472e-05 0.00021938819 -7.6770919e-05 -410.0754 0 Loop time of 0.485886 on 1 procs for 608 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072767643 -410.075398133 -410.075398133 Force two-norm initial, final = 0.724842 2.67004e-07 Force max component initial, final = 0.65269 1.87823e-07 Final line search alpha, max atom move = 1 1.87823e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38928 | 0.38928 | 0.38928 | 0.0 | 80.12 Neigh | 0.025856 | 0.025856 | 0.025856 | 0.0 | 5.32 Comm | 0.017458 | 0.017458 | 0.017458 | 0.0 | 3.59 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.14 Other | | 0.05252 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464658 -410.01547 -410.01547 233.53046 -136.60861 124.46223 712.73776 -410.01547 0 464700 -410.01765 -410.01765 16.161385 15.071077 20.576486 12.836593 -410.01765 0 464800 -410.01773 -410.01773 -1.3849794 -1.6043146 -1.5027734 -1.0478501 -410.01773 0 464900 -410.01773 -410.01773 -1.0031881 -0.94423654 -2.0174875 -0.047840322 -410.01773 0 465000 -410.01773 -410.01773 -0.21714781 -0.49709889 -0.089146421 -0.065198106 -410.01773 0 465100 -410.01773 -410.01773 -0.072683608 0.24566878 -0.075911603 -0.38780801 -410.01773 0 465200 -410.01773 -410.01773 3.7711905e-05 -0.00077754138 0.00047929984 0.00041137725 -410.01773 0 465300 -410.01773 -410.01773 7.2539507e-06 1.304247e-05 1.6563768e-05 -7.8443864e-06 -410.01773 0 465400 -410.01773 -410.01773 -4.3539665e-08 -3.7763349e-07 4.7676947e-07 -2.2975498e-07 -410.01773 0 465500 -410.01773 -410.01773 -2.6375242e-09 -2.2569464e-09 -8.1413099e-09 2.4856837e-09 -410.01773 0 465546 -410.01773 -410.01773 7.4861926e-10 3.7771725e-09 -1.5873009e-09 5.5986111e-11 -410.01773 0 Loop time of 0.662341 on 1 procs for 888 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015471716 -410.017731264 -410.017731264 Force two-norm initial, final = 0.658624 4.24437e-12 Force max component initial, final = 0.610233 3.23505e-12 Final line search alpha, max atom move = 1 3.23505e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54404 | 0.54404 | 0.54404 | 0.0 | 82.14 Neigh | 0.021109 | 0.021109 | 0.021109 | 0.0 | 3.19 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 3.45 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.14 Other | | 0.07324 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465546 -409.96876 -409.96876 156.62164 -187.99379 85.068798 572.78991 -409.96876 0 465600 -409.97017 -409.97017 0.76275342 -1.4316592 1.1765276 2.5433919 -409.97017 0 465700 -409.97021 -409.97021 -0.93279213 -0.21987036 -0.40604777 -2.1724583 -409.97021 0 465800 -409.97022 -409.97022 0.17917022 0.1554608 0.15868307 0.22336679 -409.97022 0 465900 -409.97022 -409.97022 -0.00056589099 0.022095389 -0.021576879 -0.0022161835 -409.97022 0 466000 -409.97022 -409.97022 1.2171642e-06 1.1462098e-06 -1.2817829e-06 3.7870656e-06 -409.97022 0 466100 -409.97022 -409.97022 -1.2745336e-07 -1.3973762e-07 -1.2349559e-07 -1.1912686e-07 -409.97022 0 466200 -409.97022 -409.97022 1.4730754e-09 2.0501338e-09 7.5200359e-10 1.6170888e-09 -409.97022 0 Loop time of 0.511359 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.968759183 -409.970215209 -409.970215209 Force two-norm initial, final = 0.542979 2.67338e-12 Force max component initial, final = 0.490515 1.75617e-12 Final line search alpha, max atom move = 1 1.75617e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41349 | 0.41349 | 0.41349 | 0.0 | 80.86 Neigh | 0.022517 | 0.022517 | 0.022517 | 0.0 | 4.40 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 3.56 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.15 Other | | 0.05628 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466200 -409.9325 -409.9325 122.29337 -138.63159 64.271632 441.24008 -409.9325 0 466300 -409.93337 -409.93337 3.2985393 4.7868298 0.055777936 5.0530101 -409.93337 0 466400 -409.93337 -409.93337 -1.112991 -1.0054186 -1.2426412 -1.0909134 -409.93337 0 466500 -409.93337 -409.93337 -0.65770548 -0.11203051 -0.82242731 -1.0386586 -409.93337 0 466600 -409.93337 -409.93337 -1.0023928 -0.79704378 -2.0176335 -0.19250103 -409.93337 0 466700 -409.93337 -409.93337 -0.0039260212 -0.01244295 -0.013657255 0.014322141 -409.93337 0 466800 -409.93337 -409.93337 -0.0006490198 -0.00068170792 -0.0013806682 0.00011531674 -409.93337 0 466900 -409.93337 -409.93337 -0.00042085477 -0.0014338602 9.4339052e-06 0.00016186199 -409.93337 0 467000 -409.93337 -409.93337 9.3728809e-09 -6.232243e-09 2.1527737e-08 1.2823148e-08 -409.93337 0 467055 -409.93337 -409.93337 3.3264349e-09 9.8041654e-10 5.838918e-10 8.4149962e-09 -409.93337 0 Loop time of 0.649259 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.932504831 -409.933366827 -409.933366827 Force two-norm initial, final = 0.416415 1.05968e-11 Force max component initial, final = 0.377917 7.20683e-12 Final line search alpha, max atom move = 1 7.20683e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53953 | 0.53953 | 0.53953 | 0.0 | 83.10 Neigh | 0.013124 | 0.013124 | 0.013124 | 0.0 | 2.02 Comm | 0.022231 | 0.022231 | 0.022231 | 0.0 | 3.42 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.16 Other | | 0.0732 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467055 -409.90783 -409.90783 82.279616 -84.692784 41.017832 290.5138 -409.90783 0 467100 -409.90827 -409.90827 4.8020071 8.4468332 0.21156399 5.7476241 -409.90827 0 467200 -409.9083 -409.9083 -1.0706658 -0.57913085 -1.2215573 -1.4113094 -409.9083 0 467300 -409.9083 -409.9083 -0.11743363 -0.94564423 -0.1254817 0.71882504 -409.9083 0 467400 -409.9083 -409.9083 -0.01362986 -0.015176293 -0.01541982 -0.010293468 -409.9083 0 467500 -409.9083 -409.9083 1.2800352e-07 1.5896328e-07 2.2392547e-07 1.1218148e-09 -409.9083 0 467600 -409.9083 -409.9083 3.6844641e-09 -5.5252625e-09 2.942873e-09 1.3635782e-08 -409.9083 0 467612 -409.9083 -409.9083 1.7023996e-10 -2.3916669e-10 -8.1032216e-10 1.5602087e-09 -409.9083 0 Loop time of 0.392488 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.907832751 -409.908299258 -409.908299258 Force two-norm initial, final = 0.272697 3.0076e-12 Force max component initial, final = 0.248851 1.33639e-12 Final line search alpha, max atom move = 1 1.33639e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32507 | 0.32507 | 0.32507 | 0.0 | 82.82 Neigh | 0.01064 | 0.01064 | 0.01064 | 0.0 | 2.71 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 3.42 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.15 Other | | 0.04267 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467612 -409.89688 -409.89688 78.512208 64.415337 19.149184 151.9721 -409.89688 0 467700 -409.89705 -409.89705 -1.017473 -1.1361843 -3.3558631 1.4396284 -409.89705 0 467800 -409.89705 -409.89705 7.3283423 12.472838 6.4104425 3.1017464 -409.89705 0 467900 -409.89705 -409.89705 -0.009384539 0.041244171 -0.035509905 -0.033887883 -409.89705 0 468000 -409.89705 -409.89705 -5.1330324e-05 0.0016180069 -0.0017692382 -2.7596788e-06 -409.89705 0 468100 -409.89705 -409.89705 -3.9471629e-08 -3.0188985e-07 2.6620021e-07 -8.272525e-08 -409.89705 0 468200 -409.89705 -409.89705 -2.4056779e-09 -3.2853531e-10 -3.6673647e-09 -3.2211338e-09 -409.89705 0 468247 -409.89705 -409.89705 -8.9702143e-11 -5.06579e-10 -5.1095235e-11 2.8856781e-10 -409.89705 0 Loop time of 0.450599 on 1 procs for 635 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.896884357 -409.89705481 -409.89705481 Force two-norm initial, final = 0.148749 1.31053e-12 Force max component initial, final = 0.130193 4.34014e-13 Final line search alpha, max atom move = 1 4.34014e-13 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36555 | 0.36555 | 0.36555 | 0.0 | 81.12 Neigh | 0.019699 | 0.019699 | 0.019699 | 0.0 | 4.37 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 3.56 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.15 Other | | 0.04852 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468247 -409.89931 -409.89931 -27.397343 -34.772209 -6.2226321 -41.197189 -409.89931 0 468300 -409.89934 -409.89934 -1.6504944 -1.2659785 -2.3248127 -1.3606921 -409.89934 0 468400 -409.89934 -409.89934 0.27914973 0.19754264 -0.50424739 1.1441539 -409.89934 0 468500 -409.89934 -409.89934 0.1310637 0.62802201 0.18813629 -0.42296719 -409.89934 0 468600 -409.89934 -409.89934 -0.36983499 3.1318388 -3.8196489 -0.42169486 -409.89934 0 468700 -409.89934 -409.89934 0.26064527 0.37085931 0.15256433 0.25851218 -409.89934 0 468800 -409.89934 -409.89934 0.052585098 -0.20410946 0.27499709 0.086867671 -409.89934 0 468900 -409.89934 -409.89934 -0.15771576 -0.20337555 -0.21620058 -0.053571158 -409.89934 0 469000 -409.89934 -409.89934 0.0016694057 -0.0010921314 0.0052177202 0.00088262823 -409.89934 0 469100 -409.89934 -409.89934 -0.00048376745 -0.00024431702 -0.00039426662 -0.0008127187 -409.89934 0 469200 -409.89934 -409.89934 9.4961777e-06 5.1583683e-06 8.6067096e-06 1.4723455e-05 -409.89934 0 469300 -409.89934 -409.89934 -5.4893388e-08 -1.8198038e-08 -9.6318278e-08 -5.0163849e-08 -409.89934 0 469400 -409.89934 -409.89934 -6.3781125e-09 -1.0159695e-09 -2.9534734e-08 1.1416366e-08 -409.89934 0 469500 -409.89934 -409.89934 3.2929474e-09 1.0241818e-09 3.8976867e-09 4.9569736e-09 -409.89934 0 469502 -409.89934 -409.89934 6.5138947e-10 2.3550643e-09 3.3976875e-10 -7.4066462e-10 -409.89934 0 Loop time of 0.844979 on 1 procs for 1255 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899314554 -409.899336695 -409.899336695 Force two-norm initial, final = 0.049774 2.68086e-12 Force max component initial, final = 0.035297 2.01777e-12 Final line search alpha, max atom move = 1 2.01777e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71827 | 0.71827 | 0.71827 | 0.0 | 85.00 Neigh | 0.0030863 | 0.0030863 | 0.0030863 | 0.0 | 0.37 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 3.32 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.15 Other | | 0.09404 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469502 -409.91484 -409.91484 -72.216071 5.7599188 -28.125679 -194.28245 -409.91484 0 469600 -409.91501 -409.91501 -0.4035122 -2.2440838 1.0443979 -0.010850719 -409.91501 0 469700 -409.91501 -409.91501 -0.36770523 0.28192431 -0.64641456 -0.73862543 -409.91501 0 469800 -409.91501 -409.91501 -0.057235076 -0.43046126 0.17343806 0.085317966 -409.91501 0 469900 -409.91501 -409.91501 0.00011908187 0.0084839132 0.0055115781 -0.013638246 -409.91501 0 470000 -409.91501 -409.91501 -4.3590871e-06 4.8948058e-05 -4.8285924e-05 -1.3739395e-05 -409.91501 0 470100 -409.91501 -409.91501 -2.1641548e-08 2.3439206e-08 -1.9723567e-08 -6.8640282e-08 -409.91501 0 470200 -409.91501 -409.91501 -5.9612119e-09 -1.8500294e-08 -8.3707032e-09 8.9873615e-09 -409.91501 0 470213 -409.91501 -409.91501 -2.7579874e-10 -2.0331138e-09 1.718471e-09 -5.1275345e-10 -409.91501 0 Loop time of 0.520227 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914836891 -409.915011539 -409.915011539 Force two-norm initial, final = 0.175849 4.17095e-12 Force max component initial, final = 0.166454 1.74176e-12 Final line search alpha, max atom move = 1 1.74176e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43431 | 0.43431 | 0.43431 | 0.0 | 83.48 Neigh | 0.008285 | 0.008285 | 0.008285 | 0.0 | 1.59 Comm | 0.017836 | 0.017836 | 0.017836 | 0.0 | 3.43 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.15 Other | | 0.05887 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470213 -409.94258 -409.94258 -90.026628 102.10687 -48.148535 -324.03822 -409.94258 0 470300 -409.94307 -409.94307 5.0525064 7.173899 4.1284991 3.855121 -409.94307 0 470400 -409.94308 -409.94308 0.86653267 0.10008871 1.6333685 0.86614079 -409.94308 0 470500 -409.94308 -409.94308 0.80504562 0.22347828 1.0622794 1.1293792 -409.94308 0 470600 -409.94308 -409.94308 -0.021431286 -0.36044963 0.28295158 0.013204199 -409.94308 0 470700 -409.94308 -409.94308 -0.12310406 -0.059212359 -0.11101544 -0.19908437 -409.94308 0 470800 -409.94308 -409.94308 0.0047744644 0.0068140996 0.019644676 -0.012135382 -409.94308 0 470810 -409.94308 -409.94308 0.00095816267 -0.0075270632 -0.0019539302 0.012355481 -409.94308 0 Loop time of 0.448205 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.942583453 -409.943078817 -409.943078817 Force two-norm initial, final = 0.306163 1.30841e-05 Force max component initial, final = 0.277604 1.05855e-05 Final line search alpha, max atom move = 1 1.05855e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36612 | 0.36612 | 0.36612 | 0.0 | 81.69 Neigh | 0.015782 | 0.015782 | 0.015782 | 0.0 | 3.52 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 3.50 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.15 Other | | 0.04982 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470810 -409.98138 -409.98138 -124.2347 148.93764 -68.081068 -453.56067 -409.98138 0 470900 -409.98235 -409.98235 4.9770773 12.50047 -17.832584 20.263345 -409.98235 0 471000 -409.98236 -409.98236 -0.073272836 -1.7500169 2.0186726 -0.4884743 -409.98236 0 471100 -409.98236 -409.98236 0.0057622024 0.0048310361 -0.0029188564 0.015374428 -409.98236 0 471200 -409.98236 -409.98236 -0.00014009702 -0.00330589 -0.0036573979 0.0065429968 -409.98236 0 471254 -409.98236 -409.98236 1.3571427e-05 7.7633736e-06 2.0217746e-05 1.2733163e-05 -409.98236 0 Loop time of 0.334144 on 1 procs for 444 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98137914 -409.982359876 -409.982359876 Force two-norm initial, final = 0.430151 2.30425e-08 Force max component initial, final = 0.388531 1.73175e-08 Final line search alpha, max atom move = 1 1.73175e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25997 | 0.25997 | 0.25997 | 0.0 | 77.80 Neigh | 0.026819 | 0.026819 | 0.026819 | 0.0 | 8.03 Comm | 0.012196 | 0.012196 | 0.012196 | 0.0 | 3.65 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.14 Other | | 0.03461 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471254 -410.03015 -410.03015 -178.24282 141.84565 -96.616073 -579.95802 -410.03015 0 471300 -410.0317 -410.0317 -12.500633 4.1592005 -34.780064 -6.8810357 -410.0317 0 471400 -410.03177 -410.03177 2.3012396 1.1555866 3.1380269 2.6101054 -410.03177 0 471500 -410.03177 -410.03177 0.093353158 0.16800084 -0.053451982 0.16551062 -410.03177 0 471600 -410.03177 -410.03177 0.28483392 -0.18634637 0.55987279 0.48097535 -410.03177 0 471700 -410.03177 -410.03177 -0.035754809 -0.03274785 -0.023218455 -0.05129812 -410.03177 0 471800 -410.03177 -410.03177 -0.0074376279 -0.0080748135 -0.012958214 -0.0012798568 -410.03177 0 471900 -410.03177 -410.03177 -8.9900231e-05 -0.00053338904 -0.0014583309 0.0017220192 -410.03177 0 471951 -410.03177 -410.03177 0.0017739281 0.003014084 0.002440488 -0.00013278774 -410.03177 0 Loop time of 0.507712 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.030147828 -410.031770795 -410.031770795 Force two-norm initial, final = 0.540614 3.43912e-06 Force max component initial, final = 0.496744 2.58083e-06 Final line search alpha, max atom move = 1 2.58083e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41511 | 0.41511 | 0.41511 | 0.0 | 81.76 Neigh | 0.018477 | 0.018477 | 0.018477 | 0.0 | 3.64 Comm | 0.01767 | 0.01767 | 0.01767 | 0.0 | 3.48 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.15 Other | | 0.05555 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471951 -410.0884 -410.0884 -203.29834 170.52328 -112.72555 -667.69276 -410.0884 0 472000 -410.09053 -410.09053 3.0285506 10.55667 10.218235 -11.689253 -410.09053 0 472100 -410.09059 -410.09059 -0.21882217 0.18332345 -0.046809034 -0.79298092 -410.09059 0 472200 -410.09059 -410.09059 0.033251778 -0.35620223 0.2460849 0.20987267 -410.09059 0 472300 -410.09059 -410.09059 -0.034675635 -0.16920932 -0.052515632 0.11769804 -410.09059 0 472400 -410.09059 -410.09059 0.010845152 0.014555361 0.0059093533 0.012070743 -410.09059 0 472500 -410.09059 -410.09059 -0.00019989696 -0.00064385772 -0.00013807982 0.00018224665 -410.09059 0 472600 -410.09059 -410.09059 4.3372803e-08 4.0167457e-07 6.0876157e-08 -3.3243232e-07 -410.09059 0 472700 -410.09059 -410.09059 -5.3702668e-08 -3.7033605e-08 -9.80514e-09 -1.1426926e-07 -410.09059 0 472752 -410.09059 -410.09059 -2.5297942e-10 -1.7892796e-09 -2.4982228e-09 3.5285641e-09 -410.09059 0 Loop time of 0.562541 on 1 procs for 801 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.088396307 -410.090591752 -410.090591752 Force two-norm initial, final = 0.624271 7.61247e-12 Force max component initial, final = 0.571793 3.02209e-12 Final line search alpha, max atom move = 1 3.02209e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45638 | 0.45638 | 0.45638 | 0.0 | 81.13 Neigh | 0.024851 | 0.024851 | 0.024851 | 0.0 | 4.42 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 3.53 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.14 Other | | 0.06053 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472752 -410.15312 -410.15312 -240.97658 205.68207 -116.7696 -811.8422 -410.15312 0 472800 -410.15597 -410.15597 -45.748133 -65.762067 21.988306 -93.470638 -410.15597 0 472900 -410.15606 -410.15606 -10.746626 -13.374395 -6.42017 -12.445313 -410.15606 0 473000 -410.15606 -410.15606 1.0557931 1.305366 0.95911906 0.90289417 -410.15606 0 473100 -410.15606 -410.15606 -0.00014191281 -0.0060607686 0.0033727837 0.0022622465 -410.15606 0 473200 -410.15606 -410.15606 8.141792e-09 4.209529e-07 -3.3896849e-07 -5.7559036e-08 -410.15606 0 473300 -410.15606 -410.15606 9.3179627e-09 3.2051129e-08 7.1310565e-10 -4.8103463e-09 -410.15606 0 473386 -410.15606 -410.15606 1.6126546e-09 1.744155e-09 1.7901974e-09 1.3036113e-09 -410.15606 0 Loop time of 0.469696 on 1 procs for 634 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.153116438 -410.156061268 -410.156061268 Force two-norm initial, final = 0.751013 3.19006e-12 Force max component initial, final = 0.695103 1.53253e-12 Final line search alpha, max atom move = 1 1.53253e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37207 | 0.37207 | 0.37207 | 0.0 | 79.21 Neigh | 0.030376 | 0.030376 | 0.030376 | 0.0 | 6.47 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 3.59 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.14 Other | | 0.04959 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473386 -410.22128 -410.22128 -246.76571 215.33866 -122.2637 -833.37207 -410.22128 0 473400 -410.22393 -410.22393 199.13388 365.13757 51.487386 180.77669 -410.22393 0 473500 -410.2244 -410.2244 -1.5323244 -4.9110985 -2.4263326 2.7404579 -410.2244 0 473600 -410.22441 -410.22441 2.1489525 3.0040846 1.2062272 2.2365458 -410.22441 0 473700 -410.22441 -410.22441 0.15726256 0.42643133 -0.61071743 0.65607378 -410.22441 0 473800 -410.22441 -410.22441 0.76400898 1.2652722 0.6335907 0.39316398 -410.22441 0 473900 -410.22441 -410.22441 0.30877426 0.21448103 0.10762418 0.60421757 -410.22441 0 474000 -410.22441 -410.22441 0.23146525 0.24702613 0.50536625 -0.057996634 -410.22441 0 474100 -410.22441 -410.22441 -0.011702064 -0.14149818 0.3125603 -0.20616831 -410.22441 0 474200 -410.22441 -410.22441 0.0011507501 -0.0021971338 -0.0022628757 0.0079122599 -410.22441 0 474300 -410.22441 -410.22441 0.00021437994 -6.7645172e-05 0.0011592238 -0.00044843882 -410.22441 0 474400 -410.22441 -410.22441 2.2399166e-06 3.2339618e-05 -2.4914687e-05 -7.0518198e-07 -410.22441 0 474500 -410.22441 -410.22441 -2.9158805e-07 -5.1393204e-07 -2.4805615e-07 -1.1277596e-07 -410.22441 0 474600 -410.22441 -410.22441 2.4069708e-08 1.1612121e-08 2.9484927e-08 3.1112077e-08 -410.22441 0 474635 -410.22441 -410.22441 -7.884526e-10 -4.3005127e-09 -2.5913116e-09 4.5264665e-09 -410.22441 0 Loop time of 0.75397 on 1 procs for 1249 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221282078 -410.224408235 -410.224408235 Force two-norm initial, final = 0.77207 6.19398e-12 Force max component initial, final = 0.713378 3.87541e-12 Final line search alpha, max atom move = 1 3.87541e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61548 | 0.61548 | 0.61548 | 0.0 | 81.63 Neigh | 0.03105 | 0.03105 | 0.03105 | 0.0 | 4.12 Comm | 0.029675 | 0.029675 | 0.029675 | 0.0 | 3.94 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.14 Other | | 0.07648 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474635 -410.28697 -410.28697 -191.64097 238.81719 -118.05969 -695.68041 -410.28697 0 474700 -410.28941 -410.28941 17.6179 20.779921 36.11372 -4.0399406 -410.28941 0 474800 -410.28944 -410.28944 2.0085207 2.3504553 -0.18276073 3.8578674 -410.28944 0 474900 -410.28945 -410.28945 -1.1705888 -1.5850634 -1.0470222 -0.87968082 -410.28945 0 475000 -410.28945 -410.28945 -0.0050738569 -0.013056476 0.00072879415 -0.002893889 -410.28945 0 475100 -410.28945 -410.28945 -0.002114297 -0.0028757094 -0.0052363704 0.0017691888 -410.28945 0 475200 -410.28945 -410.28945 -4.2770641e-07 1.1298682e-06 -2.4349757e-06 2.198833e-08 -410.28945 0 475223 -410.28945 -410.28945 2.208103e-06 -1.2909617e-05 1.4152055e-05 5.3818707e-06 -410.28945 0 Loop time of 0.368899 on 1 procs for 588 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286968232 -410.289446783 -410.289446783 Force two-norm initial, final = 0.66504 1.71052e-08 Force max component initial, final = 0.59538 1.21107e-08 Final line search alpha, max atom move = 1 1.21107e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29624 | 0.29624 | 0.29624 | 0.0 | 80.30 Neigh | 0.022733 | 0.022733 | 0.022733 | 0.0 | 6.16 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 3.54 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.14 Other | | 0.03621 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475223 -410.34264 -410.34264 -160.43784 211.37184 -106.58165 -586.1037 -410.34264 0 475300 -410.34441 -410.34441 6.9937052 -42.488152 14.042852 49.426415 -410.34441 0 475400 -410.34444 -410.34444 0.117889 1.7304997 0.25904566 -1.6358784 -410.34444 0 475500 -410.34444 -410.34444 0.14227975 0.27616336 0.049135199 0.10154069 -410.34444 0 475600 -410.34444 -410.34444 -0.0013622259 0.40140455 -0.39895633 -0.0065349001 -410.34444 0 475700 -410.34444 -410.34444 -0.0016496141 -0.0067530628 0.0025186339 -0.00071441335 -410.34444 0 475800 -410.34444 -410.34444 0.00049089865 0.00032072134 0.00057121461 0.00058075999 -410.34444 0 475900 -410.34444 -410.34444 -6.4160151e-06 -4.9135046e-06 -1.3909378e-05 -4.2516249e-07 -410.34444 0 476000 -410.34444 -410.34444 1.7768865e-09 -8.9577043e-08 1.6546718e-07 -7.0559479e-08 -410.34444 0 476100 -410.34444 -410.34444 3.7608969e-08 4.2562997e-08 3.675179e-08 3.3512119e-08 -410.34444 0 476156 -410.34444 -410.34444 -1.1163976e-09 -1.5747678e-09 -3.8351545e-10 -1.3909096e-09 -410.34444 0 Loop time of 0.593463 on 1 procs for 933 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342642837 -410.344441083 -410.344441083 Force two-norm initial, final = 0.564479 2.18159e-12 Force max component initial, final = 0.501515 1.34697e-12 Final line search alpha, max atom move = 1 1.34697e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48225 | 0.48225 | 0.48225 | 0.0 | 81.26 Neigh | 0.020388 | 0.020388 | 0.020388 | 0.0 | 3.44 Comm | 0.027161 | 0.027161 | 0.027161 | 0.0 | 4.58 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.14 Other | | 0.06271 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476156 -410.38251 -410.38251 -25.79017 247.31634 -31.579251 -293.10759 -410.38251 0 476200 -410.3832 -410.3832 -18.974228 -26.483267 -33.790948 3.3515306 -410.3832 0 476300 -410.38322 -410.38322 -4.2631848 -1.1492082 -11.031092 -0.60925394 -410.38322 0 476400 -410.38322 -410.38322 -0.087825808 -0.13365703 0.080753127 -0.21057352 -410.38322 0 476500 -410.38322 -410.38322 0.055335365 0.033708661 0.079887752 0.052409681 -410.38322 0 476508 -410.38322 -410.38322 0.00031047654 0.035606501 -0.020198482 -0.01447659 -410.38322 0 Loop time of 0.218349 on 1 procs for 352 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382511394 -410.383222237 -410.383222237 Force two-norm initial, final = 0.34523 3.73519e-05 Force max component initial, final = 0.25077 3.04557e-05 Final line search alpha, max atom move = 1 3.04557e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17244 | 0.17244 | 0.17244 | 0.0 | 78.98 Neigh | 0.016264 | 0.016264 | 0.016264 | 0.0 | 7.45 Comm | 0.008045 | 0.008045 | 0.008045 | 0.0 | 3.68 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.13 Other | | 0.02125 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476508 -410.40137 -410.40137 8.0449552 145.14385 -35.92681 -85.08217 -410.40137 0 476600 -410.40153 -410.40153 3.11732 5.6679328 2.6086733 1.0753538 -410.40153 0 476700 -410.40153 -410.40153 0.36540862 0.92600111 -0.5377425 0.70796724 -410.40153 0 476800 -410.40153 -410.40153 0.18289329 -0.055040261 0.47010381 0.13361632 -410.40153 0 476900 -410.40153 -410.40153 0.0008033977 -0.0097182131 -0.019991711 0.032120117 -410.40153 0 476975 -410.40153 -410.40153 -0.012652037 -0.024108747 -0.00074805157 -0.013099311 -410.40153 0 Loop time of 0.27437 on 1 procs for 467 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401368689 -410.401530984 -410.401530984 Force two-norm initial, final = 0.153888 2.35678e-05 Force max component initial, final = 0.124173 2.06225e-05 Final line search alpha, max atom move = 1 2.06225e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22352 | 0.22352 | 0.22352 | 0.0 | 81.47 Neigh | 0.013124 | 0.013124 | 0.013124 | 0.0 | 4.78 Comm | 0.0097156 | 0.0097156 | 0.0097156 | 0.0 | 3.54 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.14 Other | | 0.02754 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476975 -410.39569 -410.39569 20.626245 28.739561 -40.083386 73.22256 -410.39569 0 477000 -410.39574 -410.39574 7.1687843 2.2041934 7.1171497 12.18501 -410.39574 0 477100 -410.39574 -410.39574 0.323865 0.47201261 0.49563607 0.0039463219 -410.39574 0 477200 -410.39574 -410.39574 -0.82700489 -0.78466755 -0.34071489 -1.3556322 -410.39574 0 477300 -410.39574 -410.39574 0.066030567 0.19479176 0.22174652 -0.21844659 -410.39574 0 477400 -410.39574 -410.39574 0.00088839824 0.015475696 -0.0091305714 -0.00367993 -410.39574 0 477500 -410.39574 -410.39574 1.7294199e-05 0.00010924182 -5.5827937e-05 -1.5312901e-06 -410.39574 0 477600 -410.39574 -410.39574 1.3598978e-08 -1.1479543e-07 1.2451338e-07 3.107898e-08 -410.39574 0 477700 -410.39574 -410.39574 5.453595e-09 6.7194781e-09 1.3417981e-08 -3.7766745e-09 -410.39574 0 477747 -410.39574 -410.39574 6.941543e-09 5.238327e-10 2.927028e-09 1.7373768e-08 -410.39574 0 Loop time of 0.46808 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.395688297 -410.395744922 -410.395744922 Force two-norm initial, final = 0.0798138 1.67675e-11 Force max component initial, final = 0.0626413 1.48628e-11 Final line search alpha, max atom move = 1 1.48628e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39647 | 0.39647 | 0.39647 | 0.0 | 84.70 Neigh | 0.0047276 | 0.0047276 | 0.0047276 | 0.0 | 1.01 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.40 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.15 Other | | 0.05016 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477747 -410.36541 -410.36541 89.243983 -72.251709 13.947983 326.03567 -410.36541 0 477800 -410.36597 -410.36597 -28.244395 -51.08226 8.9376057 -42.58853 -410.36597 0 477900 -410.36599 -410.36599 1.2132095 0.57332597 1.7382683 1.3280341 -410.36599 0 478000 -410.36599 -410.36599 1.0740341 0.53938633 1.5702043 1.1125118 -410.36599 0 478100 -410.36599 -410.36599 0.11182646 1.4976398 -2.1513658 0.98920541 -410.36599 0 478200 -410.36599 -410.36599 -0.053079784 0.002241627 -0.056362776 -0.1051182 -410.36599 0 478300 -410.36599 -410.36599 -0.023698677 -0.068300478 0.060830453 -0.063626008 -410.36599 0 478400 -410.36599 -410.36599 -0.041739239 0.091175081 0.0014557472 -0.21784855 -410.36599 0 478500 -410.36599 -410.36599 -6.3194034e-05 -3.528977e-05 -0.00022844058 7.4148248e-05 -410.36599 0 478600 -410.36599 -410.36599 -2.7999725e-05 -3.246949e-05 -3.1116467e-05 -2.0413219e-05 -410.36599 0 478700 -410.36599 -410.36599 -1.2962953e-07 -4.1383389e-08 -1.9895477e-07 -1.4855043e-07 -410.36599 0 478800 -410.36599 -410.36599 2.1048785e-09 3.3307259e-09 1.0285714e-09 1.9553383e-09 -410.36599 0 478814 -410.36599 -410.36599 1.3836115e-09 1.2657081e-09 2.8874499e-09 -2.3235982e-12 -410.36599 0 Loop time of 0.640534 on 1 procs for 1067 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365412837 -410.365987335 -410.365987335 Force two-norm initial, final = 0.30143 3.37427e-12 Force max component initial, final = 0.278925 2.47036e-12 Final line search alpha, max atom move = 1 2.47036e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53527 | 0.53527 | 0.53527 | 0.0 | 83.57 Neigh | 0.014518 | 0.014518 | 0.014518 | 0.0 | 2.27 Comm | 0.022324 | 0.022324 | 0.022324 | 0.0 | 3.49 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.16 Other | | 0.06721 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478814 -410.31435 -410.31435 108.90693 -161.15661 28.87533 459.00208 -410.31435 0 478900 -410.3157 -410.3157 1.1057678 22.464296 -6.0162461 -13.130746 -410.3157 0 479000 -410.31571 -410.31571 -0.1238973 -0.037850633 0.42370161 -0.75754287 -410.31571 0 479100 -410.31571 -410.31571 0.024836622 -0.0092771116 -0.035078953 0.11886593 -410.31571 0 479200 -410.31571 -410.31571 -0.091740814 -0.097059259 -0.098570475 -0.079592708 -410.31571 0 479300 -410.31571 -410.31571 0.00012192581 0.00027467821 -5.8953676e-06 9.6994599e-05 -410.31571 0 479400 -410.31571 -410.31571 1.161541e-08 3.557303e-08 -1.7031566e-09 9.7635565e-10 -410.31571 0 479500 -410.31571 -410.31571 7.2836281e-09 7.6830633e-09 6.4228414e-09 7.7449796e-09 -410.31571 0 479600 -410.31571 -410.31571 -7.9106493e-10 6.4737936e-09 -6.3304171e-09 -2.5165714e-09 -410.31571 0 479629 -410.31571 -410.31571 -1.1278188e-09 -2.4950608e-10 -1.6781954e-09 -1.4557549e-09 -410.31571 0 Loop time of 0.517306 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314352555 -410.315714747 -410.315714747 Force two-norm initial, final = 0.443894 2.44711e-12 Force max component initial, final = 0.392707 1.43588e-12 Final line search alpha, max atom move = 1 1.43588e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42841 | 0.42841 | 0.42841 | 0.0 | 82.82 Neigh | 0.015024 | 0.015024 | 0.015024 | 0.0 | 2.90 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 3.47 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.14 Other | | 0.05506 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479629 -410.24872 -410.24872 155.29697 -253.54345 14.472729 704.96162 -410.24872 0 479700 -410.25112 -410.25112 5.8285779 5.0949865 6.0893571 6.3013901 -410.25112 0 479800 -410.25115 -410.25115 -0.28691369 -0.39997612 -0.042105814 -0.41865914 -410.25115 0 479900 -410.25115 -410.25115 -0.031697561 -0.1110296 0.043250717 -0.027313801 -410.25115 0 480000 -410.25115 -410.25115 0.046528135 0.05401371 0.079755032 0.0058156623 -410.25115 0 480046 -410.25115 -410.25115 -0.001591386 0.053248332 0.051501733 -0.10952422 -410.25115 0 Loop time of 0.2672 on 1 procs for 417 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248724556 -410.251146163 -410.251146163 Force two-norm initial, final = 0.670872 0.000120527 Force max component initial, final = 0.603198 9.3694e-05 Final line search alpha, max atom move = 1 9.3694e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21106 | 0.21106 | 0.21106 | 0.0 | 78.99 Neigh | 0.019721 | 0.019721 | 0.019721 | 0.0 | 7.38 Comm | 0.0097113 | 0.0097113 | 0.0097113 | 0.0 | 3.63 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.13 Other | | 0.02628 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480046 -410.17556 -410.17556 229.5375 -237.91432 86.079862 840.44696 -410.17556 0 480100 -410.17877 -410.17877 -1.4115137 -3.6962097 -6.7388623 6.2005309 -410.17877 0 480200 -410.17885 -410.17885 0.6102789 3.9197209 0.60060599 -2.6894902 -410.17885 0 480300 -410.17885 -410.17885 0.068784335 0.39622307 0.26048936 -0.45035942 -410.17885 0 480400 -410.17886 -410.17886 -0.1639864 -0.16652725 -0.18320301 -0.14222894 -410.17886 0 480500 -410.17886 -410.17886 0.004581234 -0.0039259031 -0.001600031 0.019269636 -410.17886 0 480600 -410.17886 -410.17886 4.0248343e-06 9.4073213e-06 -1.4940417e-05 1.7607599e-05 -410.17886 0 480632 -410.17886 -410.17886 -4.0230023e-05 8.0139698e-05 -9.4623495e-05 -0.00010620627 -410.17886 0 Loop time of 0.363706 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.175557108 -410.178855028 -410.178855028 Force two-norm initial, final = 0.785992 1.40089e-07 Force max component initial, final = 0.719221 9.08701e-08 Final line search alpha, max atom move = 1 9.08701e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2902 | 0.2902 | 0.2902 | 0.0 | 79.79 Neigh | 0.023911 | 0.023911 | 0.023911 | 0.0 | 6.57 Comm | 0.013126 | 0.013126 | 0.013126 | 0.0 | 3.61 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.14 Other | | 0.03589 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480632 -410.13866 -410.13866 125.4417 23.169084 -94.298707 447.45471 -410.13866 0 480700 -410.13958 -410.13958 0.7436374 3.9351122 -1.2492568 -0.45494321 -410.13958 0 480800 -410.13958 -410.13958 0.19488356 0.42088708 0.30189687 -0.13813328 -410.13958 0 480900 -410.13958 -410.13958 -0.15447959 0.050893863 -0.15352325 -0.36080939 -410.13958 0 481000 -410.13958 -410.13958 -0.24290819 -0.30066221 -0.28014734 -0.14791504 -410.13958 0 481100 -410.13958 -410.13958 0.00021689626 0.00030024671 0.00014199903 0.00020844304 -410.13958 0 481200 -410.13958 -410.13958 -2.2419885e-06 -2.3107488e-06 -2.5160983e-06 -1.8991184e-06 -410.13958 0 481300 -410.13958 -410.13958 -4.3193411e-09 -2.3240106e-08 -9.6156032e-09 1.9897686e-08 -410.13958 0 481400 -410.13958 -410.13958 -2.7516543e-09 -6.7097693e-09 5.6131245e-09 -7.158318e-09 -410.13958 0 481464 -410.13958 -410.13958 6.6997679e-10 1.163055e-09 1.9223441e-09 -1.0754687e-09 -410.13958 0 Loop time of 0.500496 on 1 procs for 832 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.138661126 -410.13958185 -410.13958185 Force two-norm initial, final = 0.410068 2.85849e-12 Force max component initial, final = 0.382989 1.64571e-12 Final line search alpha, max atom move = 1 1.64571e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41202 | 0.41202 | 0.41202 | 0.0 | 82.32 Neigh | 0.017622 | 0.017622 | 0.017622 | 0.0 | 3.52 Comm | 0.017755 | 0.017755 | 0.017755 | 0.0 | 3.55 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.15 Other | | 0.05226 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481464 -410.05761 -410.05761 253.364 -239.39538 69.036103 930.45129 -410.05761 0 481500 -410.0613 -410.0613 -23.314675 -3.6771515 -39.743017 -26.523855 -410.0613 0 481600 -410.06149 -410.06149 -1.4203599 -5.229101 0.61666366 0.3513575 -410.06149 0 481700 -410.06149 -410.06149 -1.0985112 -1.143116 -1.5236888 -0.62872878 -410.06149 0 481800 -410.06149 -410.06149 -0.050013261 -0.059710941 0.28147976 -0.3718086 -410.06149 0 481900 -410.06149 -410.06149 -0.11592231 -0.37029265 0.22701613 -0.20449041 -410.06149 0 482000 -410.06149 -410.06149 -0.0022795677 0.0083995026 -0.0036535754 -0.01158463 -410.06149 0 482100 -410.06149 -410.06149 -9.149438e-05 -0.00014812788 -5.1337063e-05 -7.5018197e-05 -410.06149 0 482176 -410.06149 -410.06149 8.7447382e-06 8.7331753e-06 8.5158056e-06 8.9852338e-06 -410.06149 0 Loop time of 0.440547 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.057612829 -410.061492413 -410.061492413 Force two-norm initial, final = 0.862147 2.40411e-08 Force max component initial, final = 0.796489 7.69019e-09 Final line search alpha, max atom move = 1 7.69019e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35849 | 0.35849 | 0.35849 | 0.0 | 81.37 Neigh | 0.021013 | 0.021013 | 0.021013 | 0.0 | 4.77 Comm | 0.015503 | 0.015503 | 0.015503 | 0.0 | 3.52 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.14 Other | | 0.04481 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482176 -409.98416 -409.98416 239.65775 -238.45098 69.587824 887.8364 -409.98416 0 482200 -409.98736 -409.98736 -0.089010319 2.3382175 26.921426 -29.526675 -409.98736 0 482300 -409.98767 -409.98767 2.3304083 3.9300697 1.7446629 1.3164922 -409.98767 0 482400 -409.98767 -409.98767 -0.69329059 -0.89239765 -1.4949639 0.30748979 -409.98767 0 482500 -409.98767 -409.98767 -0.11278416 -0.15983683 -0.082337004 -0.096178639 -409.98767 0 482600 -409.98767 -409.98767 -0.0011634367 0.0053942673 -0.044231805 0.035347227 -409.98767 0 482700 -409.98767 -409.98767 -0.0044577273 -0.022039463 0.0043522956 0.0043139853 -409.98767 0 482789 -409.98767 -409.98767 0.0053903399 0.0041090591 0.0014712281 0.010590732 -409.98767 0 Loop time of 0.387966 on 1 procs for 613 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98415879 -409.987670858 -409.987670858 Force two-norm initial, final = 0.824337 9.85323e-06 Force max component initial, final = 0.760182 9.06673e-06 Final line search alpha, max atom move = 1 9.06673e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31192 | 0.31192 | 0.31192 | 0.0 | 80.40 Neigh | 0.022223 | 0.022223 | 0.022223 | 0.0 | 5.73 Comm | 0.013854 | 0.013854 | 0.013854 | 0.0 | 3.57 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.13 Other | | 0.03936 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482789 -409.91981 -409.91981 239.01802 -173.65842 76.302443 814.41004 -409.91981 0 482800 -409.9222 -409.9222 -141.54147 -176.45853 -84.688791 -163.47709 -409.9222 0 482900 -409.92269 -409.92269 -0.84184827 -1.1332558 -0.99119356 -0.40109551 -409.92269 0 483000 -409.9227 -409.9227 -0.17078463 0.0043391188 -0.53911328 0.022420268 -409.9227 0 483100 -409.9227 -409.9227 -0.081034753 -0.10308986 -0.10992027 -0.030094126 -409.9227 0 483200 -409.9227 -409.9227 -0.030164314 -0.070520425 -0.0018877545 -0.018084761 -409.9227 0 483300 -409.9227 -409.9227 -0.00026272162 -0.00097741682 0.00056439448 -0.00037514253 -409.9227 0 483400 -409.9227 -409.9227 -5.0152885e-06 -4.4804567e-06 -4.7034702e-06 -5.8619386e-06 -409.9227 0 483500 -409.9227 -409.9227 1.5129951e-07 1.638668e-07 1.5768266e-07 1.3234907e-07 -409.9227 0 483578 -409.9227 -409.9227 -3.9772539e-09 7.1671646e-10 -1.0911514e-08 -1.7369641e-09 -409.9227 0 Loop time of 0.481337 on 1 procs for 789 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.919810188 -409.922696071 -409.922696071 Force two-norm initial, final = 0.74792 9.62436e-12 Force max component initial, final = 0.697483 9.34662e-12 Final line search alpha, max atom move = 1 9.34662e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39932 | 0.39932 | 0.39932 | 0.0 | 82.96 Neigh | 0.018235 | 0.018235 | 0.018235 | 0.0 | 3.79 Comm | 0.01619 | 0.01619 | 0.01619 | 0.0 | 3.36 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.14 Other | | 0.04679 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483578 -409.86585 -409.86585 176.92444 -185.54726 52.728045 663.59253 -409.86585 0 483600 -409.86775 -409.86775 -7.5860577 -31.002325 11.958864 -3.714713 -409.86775 0 483700 -409.86804 -409.86804 -0.43763111 0.77787355 0.30442794 -2.3951948 -409.86804 0 483800 -409.86804 -409.86804 -1.2395659 0.37272137 -3.381743 -0.70967598 -409.86804 0 483900 -409.86804 -409.86804 -0.006644692 0.024907837 0.014066001 -0.058907914 -409.86804 0 484000 -409.86804 -409.86804 9.1378148e-05 -0.001663326 0.0019858247 -4.8364248e-05 -409.86804 0 484100 -409.86804 -409.86804 1.4042292e-06 1.2619391e-06 1.2757859e-06 1.6749627e-06 -409.86804 0 484127 -409.86804 -409.86804 -2.3223862e-07 1.1335178e-06 -1.1512259e-06 -6.7900773e-07 -409.86804 0 Loop time of 0.330251 on 1 procs for 549 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.865847939 -409.868039866 -409.868039866 Force two-norm initial, final = 0.617924 1.5682e-09 Force max component initial, final = 0.568446 9.86339e-10 Final line search alpha, max atom move = 1 9.86339e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26533 | 0.26533 | 0.26533 | 0.0 | 80.34 Neigh | 0.019779 | 0.019779 | 0.019779 | 0.0 | 5.99 Comm | 0.011821 | 0.011821 | 0.011821 | 0.0 | 3.58 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.15 Other | | 0.03272 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484127 -409.82376 -409.82376 145.96673 -141.0389 44.500843 534.43826 -409.82376 0 484200 -409.82523 -409.82523 5.2941468 10.872085 -0.14627881 5.1566343 -409.82523 0 484300 -409.82524 -409.82524 3.5548748 6.2587342 2.6826768 1.7232134 -409.82524 0 484400 -409.82525 -409.82525 2.1348903 0.36020003 1.9907347 4.0537362 -409.82525 0 484500 -409.82525 -409.82525 -0.2705778 -0.74007294 -0.13336311 0.061702661 -409.82525 0 484600 -409.82525 -409.82525 0.75529831 -0.52244734 1.0226459 1.7656964 -409.82525 0 484700 -409.82525 -409.82525 0.17774053 0.18070665 0.0023700478 0.35014488 -409.82525 0 484772 -409.82525 -409.82525 0.040841548 0.014156264 0.038642874 0.069725507 -409.82525 0 Loop time of 0.389756 on 1 procs for 645 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.823764455 -409.825251333 -409.825251333 Force two-norm initial, final = 0.495243 0.000105078 Force max component initial, final = 0.45791 5.97362e-05 Final line search alpha, max atom move = 1 5.97362e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31695 | 0.31695 | 0.31695 | 0.0 | 81.32 Neigh | 0.018775 | 0.018775 | 0.018775 | 0.0 | 4.82 Comm | 0.013769 | 0.013769 | 0.013769 | 0.0 | 3.53 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.14 Other | | 0.03962 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484772 -409.79422 -409.79422 103.45143 -94.076883 30.461525 373.96965 -409.79422 0 484800 -409.7948 -409.7948 -17.20534 -9.0974866 -23.616528 -18.902004 -409.7948 0 484900 -409.79485 -409.79485 1.6781628 -0.22389796 5.368585 -0.11019882 -409.79485 0 485000 -409.79485 -409.79485 0.88597871 0.80244106 0.6117174 1.2437777 -409.79485 0 485100 -409.79485 -409.79485 0.0008057903 0.0062190809 -0.0051415266 0.0013398167 -409.79485 0 485174 -409.79485 -409.79485 -0.00036330056 -0.00036398783 -0.00035453818 -0.00037137567 -409.79485 0 Loop time of 0.247017 on 1 procs for 402 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.794220869 -409.794845484 -409.794845484 Force two-norm initial, final = 0.345814 5.89241e-07 Force max component initial, final = 0.320478 3.18239e-07 Final line search alpha, max atom move = 1 3.18239e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20257 | 0.20257 | 0.20257 | 0.0 | 82.01 Neigh | 0.0094378 | 0.0094378 | 0.0094378 | 0.0 | 3.82 Comm | 0.008765 | 0.008765 | 0.008765 | 0.0 | 3.55 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.14 Other | | 0.02583 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485174 -409.77689 -409.77689 83.160002 2.6963905 17.521704 229.26191 -409.77689 0 485200 -409.77712 -409.77712 8.9052729 -25.279883 40.613437 11.382265 -409.77712 0 485300 -409.77713 -409.77713 0.21168488 0.1446572 -0.24207651 0.73247394 -409.77713 0 485400 -409.77713 -409.77713 0.029917584 0.026306236 0.0077415046 0.055705011 -409.77713 0 485500 -409.77713 -409.77713 -0.00033754148 -0.0083287685 0.0025378011 0.0047783429 -409.77713 0 485600 -409.77713 -409.77713 6.9712194e-08 3.7433015e-07 -4.1218692e-07 2.4699336e-07 -409.77713 0 485700 -409.77713 -409.77713 -1.0833652e-09 8.3433015e-09 -1.8829257e-08 7.23586e-09 -409.77713 0 485713 -409.77713 -409.77713 -3.512384e-10 1.4651118e-09 -3.7889044e-09 1.2700774e-09 -409.77713 0 Loop time of 0.325523 on 1 procs for 539 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.776892834 -409.777130483 -409.777130483 Force two-norm initial, final = 0.206164 4.73294e-12 Force max component initial, final = 0.19649 3.24757e-12 Final line search alpha, max atom move = 1 3.24757e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27236 | 0.27236 | 0.27236 | 0.0 | 83.67 Neigh | 0.0069244 | 0.0069244 | 0.0069244 | 0.0 | 2.13 Comm | 0.01121 | 0.01121 | 0.01121 | 0.0 | 3.44 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.15 Other | | 0.03446 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485713 -409.7731 -409.7731 35.599327 38.49226 3.6833933 64.622327 -409.7731 0 485800 -409.77313 -409.77313 0.70487014 -4.1678377e-05 2.0857481 0.028903973 -409.77313 0 485900 -409.77313 -409.77313 0.80330312 1.32578 0.069962315 1.014167 -409.77313 0 486000 -409.77313 -409.77313 0.5593463 0.021413164 1.2587933 0.39783247 -409.77313 0 486100 -409.77313 -409.77313 0.22254355 0.16384783 0.17648275 0.32730008 -409.77313 0 486200 -409.77313 -409.77313 0.078827865 0.13324039 0.058381926 0.044861279 -409.77313 0 486276 -409.77313 -409.77313 -0.035638279 -0.021459942 -0.039295079 -0.046159817 -409.77313 0 Loop time of 0.326286 on 1 procs for 563 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.773096265 -409.773131399 -409.773131399 Force two-norm initial, final = 0.0685652 5.5364e-05 Force max component initial, final = 0.0553892 3.95651e-05 Final line search alpha, max atom move = 1 3.95651e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27756 | 0.27756 | 0.27756 | 0.0 | 85.07 Neigh | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.57 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 3.40 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.15 Other | | 0.03522 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486276 -409.78202 -409.78202 -52.094868 -19.494733 -12.073463 -124.71641 -409.78202 0 486300 -409.7821 -409.7821 -46.877486 -34.22744 -49.955294 -56.449725 -409.7821 0 486400 -409.78211 -409.78211 -0.36571814 -0.7820532 -0.039069319 -0.27603189 -409.78211 0 486500 -409.78211 -409.78211 -0.097003024 -0.17244581 0.015914103 -0.13447736 -409.78211 0 486600 -409.78211 -409.78211 -0.12585929 -0.063527142 -0.28200975 -0.03204098 -409.78211 0 486700 -409.78211 -409.78211 -0.14963293 -0.1961574 -0.073257338 -0.17948406 -409.78211 0 486800 -409.78211 -409.78211 0.037011308 0.028182598 0.046520376 0.03633095 -409.78211 0 486846 -409.78211 -409.78211 0.051316847 0.07073352 0.04897117 0.034245851 -409.78211 0 Loop time of 0.331651 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.782024537 -409.782109294 -409.782109294 Force two-norm initial, final = 0.114327 8.17633e-05 Force max component initial, final = 0.106901 6.06268e-05 Final line search alpha, max atom move = 1 6.06268e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27892 | 0.27892 | 0.27892 | 0.0 | 84.10 Neigh | 0.0059245 | 0.0059245 | 0.0059245 | 0.0 | 1.79 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 3.41 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.15 Other | | 0.0349 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486846 -409.80446 -409.80446 -97.326138 15.81064 -25.136634 -282.65242 -409.80446 0 486900 -409.80481 -409.80481 -3.475536 -3.9248157 2.2854058 -8.787198 -409.80481 0 487000 -409.80483 -409.80483 0.075133934 0.11912784 0.12877924 -0.022505276 -409.80483 0 487100 -409.80483 -409.80483 0.047224519 0.032377869 0.079838949 0.029456739 -409.80483 0 487200 -409.80483 -409.80483 -0.011480063 -0.010366275 -0.01093157 -0.013142346 -409.80483 0 487256 -409.80483 -409.80483 -0.0010110422 -0.009087996 -0.0029229194 0.0089777889 -409.80483 0 Loop time of 0.265764 on 1 procs for 410 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.804464654 -409.804828102 -409.804828102 Force two-norm initial, final = 0.254383 1.1271e-05 Force max component initial, final = 0.242263 7.7885e-06 Final line search alpha, max atom move = 1 7.7885e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21707 | 0.21707 | 0.21707 | 0.0 | 81.68 Neigh | 0.011025 | 0.011025 | 0.011025 | 0.0 | 4.15 Comm | 0.009387 | 0.009387 | 0.009387 | 0.0 | 3.53 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.14 Other | | 0.02786 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487256 -409.83896 -409.83896 -113.89375 110.20664 -37.071523 -414.81636 -409.83896 0 487300 -409.83972 -409.83972 -71.462031 -56.387496 -96.990235 -61.008362 -409.83972 0 487400 -409.83976 -409.83976 -0.69731373 -0.18947428 -1.3103835 -0.59208337 -409.83976 0 487500 -409.83976 -409.83976 -1.6895375 -1.6303795 0.19920726 -3.6374404 -409.83976 0 487600 -409.83976 -409.83976 -0.40574284 -0.89030533 -0.35033568 0.02341248 -409.83976 0 487700 -409.83976 -409.83976 -0.12601639 -0.12967766 -0.057217055 -0.19115446 -409.83976 0 487800 -409.83976 -409.83976 -0.00044398196 0.0020206917 -0.0012746851 -0.0020779525 -409.83976 0 487900 -409.83976 -409.83976 -0.0003734054 0.00024228788 -0.0005636563 -0.00079884778 -409.83976 0 488000 -409.83976 -409.83976 -1.5132012e-05 -1.2448831e-05 -1.7226131e-05 -1.5721073e-05 -409.83976 0 488100 -409.83976 -409.83976 4.345028e-08 5.3883875e-08 1.376896e-08 6.2698004e-08 -409.83976 0 488200 -409.83976 -409.83976 7.4274658e-10 -2.1909023e-09 3.5357881e-09 8.8335389e-10 -409.83976 0 488300 -409.83976 -409.83976 -3.6123646e-09 -4.4916549e-09 2.4535359e-10 -6.5907925e-09 -409.83976 0 488333 -409.83976 -409.83976 1.1994497e-09 -1.6880327e-09 2.9242747e-09 2.3621073e-09 -409.83976 0 Loop time of 0.68536 on 1 procs for 1077 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.838959195 -409.839756858 -409.839756858 Force two-norm initial, final = 0.384666 3.6809e-12 Force max component initial, final = 0.355508 2.50593e-12 Final line search alpha, max atom move = 1 2.50593e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57372 | 0.57372 | 0.57372 | 0.0 | 83.71 Neigh | 0.014863 | 0.014863 | 0.014863 | 0.0 | 2.17 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 3.39 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.14 Other | | 0.07242 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488333 -409.88482 -409.88482 -149.16075 149.17481 -48.094936 -548.56212 -409.88482 0 488400 -409.88619 -409.88619 0.033756403 6.1083133 5.3732982 -11.380342 -409.88619 0 488500 -409.88623 -409.88623 0.12395187 0.32878247 -0.19477448 0.23784761 -409.88623 0 488600 -409.88623 -409.88623 0.16130046 0.26451714 -0.00042911427 0.21981336 -409.88623 0 488700 -409.88623 -409.88623 0.036298891 0.016525482 0.049840752 0.042530438 -409.88623 0 488800 -409.88623 -409.88623 -0.0027800182 -0.0046796768 -0.00082022628 -0.0028401516 -409.88623 0 488900 -409.88623 -409.88623 -0.00069335049 -0.0011547228 -0.00083263249 -9.2696213e-05 -409.88623 0 489000 -409.88623 -409.88623 7.8719003e-08 -3.8241941e-06 4.1293182e-06 -6.8967066e-08 -409.88623 0 489065 -409.88623 -409.88623 7.0389883e-09 2.7262726e-07 -3.0988932e-07 5.8379021e-08 -409.88623 0 Loop time of 0.469232 on 1 procs for 732 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.884817804 -409.886230944 -409.886230944 Force two-norm initial, final = 0.509437 4.14505e-10 Force max component initial, final = 0.470074 2.65518e-10 Final line search alpha, max atom move = 1 2.65518e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38833 | 0.38833 | 0.38833 | 0.0 | 82.76 Neigh | 0.015569 | 0.015569 | 0.015569 | 0.0 | 3.32 Comm | 0.01609 | 0.01609 | 0.01609 | 0.0 | 3.43 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.14 Other | | 0.04848 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489065 -409.94102 -409.94102 -179.48939 182.4136 -56.720345 -664.16141 -409.94102 0 489100 -409.94304 -409.94304 -2.8002264 -2.5271529 -11.4339 5.5603741 -409.94304 0 489200 -409.94312 -409.94312 -4.6244378 -4.1821279 -5.4487803 -4.2424052 -409.94312 0 489300 -409.94312 -409.94312 -4.3201547 -5.9987414 -3.8501287 -3.1115941 -409.94312 0 489400 -409.94313 -409.94313 -0.9613282 0.69649381 -2.190165 -1.3903134 -409.94313 0 489500 -409.94313 -409.94313 -0.0073103974 -0.0089834986 0.013094046 -0.02604174 -409.94313 0 489600 -409.94313 -409.94313 -0.010494858 0.013128426 -0.017179197 -0.027433804 -409.94313 0 489700 -409.94313 -409.94313 8.2404573e-05 0.00024648806 -2.3917373e-06 3.1173992e-06 -409.94313 0 489800 -409.94313 -409.94313 1.4248184e-06 1.1260203e-06 1.209796e-06 1.9386389e-06 -409.94313 0 489896 -409.94313 -409.94313 -1.1692772e-09 -1.5001706e-11 -2.5360984e-09 -9.5673139e-10 -409.94313 0 Loop time of 0.541324 on 1 procs for 831 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.941018962 -409.943127109 -409.943127109 Force two-norm initial, final = 0.617306 4.79891e-12 Force max component initial, final = 0.569044 2.17258e-12 Final line search alpha, max atom move = 1 2.17258e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44446 | 0.44446 | 0.44446 | 0.0 | 82.11 Neigh | 0.021069 | 0.021069 | 0.021069 | 0.0 | 3.89 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 3.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.15 Other | | 0.05605 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489896 -410.00682 -410.00682 -250.26486 119.39224 -85.375752 -784.81107 -410.00682 0 489900 -410.00812 -410.00812 -933.54234 -1505.014 -552.78738 -742.82569 -410.00812 0 490000 -410.00982 -410.00982 -2.1374507 2.2620253 -4.8144166 -3.8599607 -410.00982 0 490100 -410.00982 -410.00982 -3.4465035 -5.2100384 -3.1822511 -1.9472211 -410.00982 0 490200 -410.00982 -410.00982 -0.6657705 -0.18217558 -0.82445064 -0.99068528 -410.00982 0 490300 -410.00982 -410.00982 0.47952541 0.30292554 0.25878623 0.87686445 -410.00982 0 490400 -410.00982 -410.00982 0.25396628 0.039621765 0.22607593 0.49620114 -410.00982 0 490500 -410.00982 -410.00982 0.070212692 0.063329037 0.077070742 0.070238298 -410.00982 0 490600 -410.00982 -410.00982 0.00012094032 -0.0020974591 -0.0013260578 0.0037863378 -410.00982 0 490627 -410.00982 -410.00982 0.00046994565 0.00051808717 0.00040089106 0.00049085873 -410.00982 0 Loop time of 0.431359 on 1 procs for 731 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.006823705 -410.009818533 -410.009818533 Force two-norm initial, final = 0.714952 7.1645e-07 Force max component initial, final = 0.672289 4.43634e-07 Final line search alpha, max atom move = 1 4.43634e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3586 | 0.3586 | 0.3586 | 0.0 | 83.13 Neigh | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.24 Comm | 0.0147 | 0.0147 | 0.0147 | 0.0 | 3.41 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.14 Other | | 0.04336 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490627 -410.08116 -410.08116 -272.36566 181.58313 -67.745561 -930.93454 -410.08116 0 490700 -410.08499 -410.08499 11.117668 11.922461 12.065684 9.3648587 -410.08499 0 490800 -410.08507 -410.08507 7.7052629 6.1611997 13.225001 3.7295878 -410.08507 0 490900 -410.08507 -410.08507 -0.39644774 -0.031614242 -0.53944589 -0.61828309 -410.08507 0 491000 -410.08507 -410.08507 -2.6769933 -3.4560234 -2.1116208 -2.4633357 -410.08507 0 491100 -410.08507 -410.08507 -0.025650379 -0.065932143 0.031338802 -0.042357796 -410.08507 0 491200 -410.08507 -410.08507 -0.00047384714 -0.0012013767 -0.00020294742 -1.7217352e-05 -410.08507 0 491297 -410.08507 -410.08507 5.881078e-06 -9.0323089e-06 1.6980609e-05 9.6949334e-06 -410.08507 0 Loop time of 0.446953 on 1 procs for 670 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.081156569 -410.085072409 -410.085072409 Force two-norm initial, final = 0.845742 1.91758e-08 Force max component initial, final = 0.797266 1.45384e-08 Final line search alpha, max atom move = 1 1.45384e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35531 | 0.35531 | 0.35531 | 0.0 | 79.50 Neigh | 0.03007 | 0.03007 | 0.03007 | 0.0 | 6.73 Comm | 0.016041 | 0.016041 | 0.016041 | 0.0 | 3.59 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.14 Other | | 0.04481 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491297 -410.16088 -410.16088 -211.24817 241.0093 -32.371645 -842.38217 -410.16088 0 491300 -410.16153 -410.16153 167.94333 -627.02247 343.31706 787.53539 -410.16153 0 491400 -410.16442 -410.16442 44.024561 70.753966 37.84209 23.477628 -410.16442 0 491500 -410.16447 -410.16447 -0.74179212 -0.91359932 -0.69163549 -0.62014154 -410.16447 0 491600 -410.16447 -410.16447 -1.1059429 -1.4475763 -1.4133164 -0.45693607 -410.16447 0 491700 -410.16447 -410.16447 0.00069690211 0.0020144677 -0.003903978 0.0039802167 -410.16447 0 491800 -410.16447 -410.16447 -0.00062842698 -0.0012029438 0.00041305019 -0.0010953874 -410.16447 0 491870 -410.16447 -410.16447 -9.8199774e-07 7.2010203e-06 -4.0366194e-06 -6.1103942e-06 -410.16447 0 Loop time of 0.405053 on 1 procs for 573 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.160877148 -410.164469309 -410.164469309 Force two-norm initial, final = 0.784209 3.00047e-08 Force max component initial, final = 0.721211 6.35348e-09 Final line search alpha, max atom move = 1 6.35348e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31556 | 0.31556 | 0.31556 | 0.0 | 77.91 Neigh | 0.033502 | 0.033502 | 0.033502 | 0.0 | 8.27 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 3.63 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.13 Other | | 0.04064 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 94 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491870 -410.23902 -410.23902 -188.47784 241.51459 1.5945389 -808.54264 -410.23902 0 491900 -410.24207 -410.24207 -65.275282 -8.0981894 -85.668289 -102.05937 -410.24207 0 492000 -410.24232 -410.24232 -4.1304464 -10.751434 -0.4454697 -1.1944356 -410.24232 0 492100 -410.24233 -410.24233 -0.25291774 -0.60693744 0.46038538 -0.61220115 -410.24233 0 492200 -410.24233 -410.24233 -0.06511606 -0.9543863 -0.0095930627 0.76863118 -410.24233 0 492300 -410.24233 -410.24233 0.015279541 0.041668439 -0.11659087 0.12076106 -410.24233 0 492400 -410.24233 -410.24233 -0.0079025196 -0.015005809 -0.010015525 0.0013137754 -410.24233 0 492500 -410.24233 -410.24233 -0.0097437724 -0.017772903 -0.0060492671 -0.0054091474 -410.24233 0 492600 -410.24233 -410.24233 3.7412707e-05 3.5929519e-05 3.9069233e-05 3.7239369e-05 -410.24233 0 492700 -410.24233 -410.24233 -6.621974e-09 -8.9521813e-10 -1.8039231e-08 -9.3147296e-10 -410.24233 0 492716 -410.24233 -410.24233 3.999524e-09 5.5051148e-09 3.3573923e-09 3.1360648e-09 -410.24233 0 Loop time of 0.571716 on 1 procs for 846 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239015751 -410.242333166 -410.242333166 Force two-norm initial, final = 0.754578 8.00726e-12 Force max component initial, final = 0.692085 4.71011e-12 Final line search alpha, max atom move = 1 4.71011e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45935 | 0.45935 | 0.45935 | 0.0 | 80.35 Neigh | 0.032051 | 0.032051 | 0.032051 | 0.0 | 5.61 Comm | 0.020479 | 0.020479 | 0.020479 | 0.0 | 3.58 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.14 Other | | 0.05889 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492716 -410.30925 -410.30925 -210.94705 153.3186 -36.824954 -749.33479 -410.30925 0 492800 -410.31204 -410.31204 0.37036838 5.1890205 -9.496405 5.4184896 -410.31204 0 492900 -410.31206 -410.31206 0.14297838 0.46666699 -1.8273259 1.7895941 -410.31206 0 493000 -410.31206 -410.31206 0.75418229 0.40438357 0.6476578 1.2105055 -410.31206 0 493100 -410.31206 -410.31206 0.013379031 0.018703026 0.0093047033 0.012129364 -410.31206 0 493200 -410.31206 -410.31206 -1.8219887e-06 -2.7008615e-05 1.6798401e-05 4.7442488e-06 -410.31206 0 493257 -410.31206 -410.31206 1.1319929e-08 3.394607e-07 7.6348138e-07 -1.0689823e-06 -410.31206 0 Loop time of 0.341984 on 1 procs for 541 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.309246547 -410.312064522 -410.312064522 Force two-norm initial, final = 0.685893 1.2359e-09 Force max component initial, final = 0.641289 9.15017e-10 Final line search alpha, max atom move = 1 9.15017e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27374 | 0.27374 | 0.27374 | 0.0 | 80.05 Neigh | 0.021419 | 0.021419 | 0.021419 | 0.0 | 6.26 Comm | 0.012154 | 0.012154 | 0.012154 | 0.0 | 3.55 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.14 Other | | 0.03411 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493257 -410.36542 -410.36542 -117.15883 135.59751 -5.4569561 -481.61704 -410.36542 0 493300 -410.36687 -410.36687 -4.971417 -2.9220675 -8.8879608 -3.1042226 -410.36687 0 493400 -410.36695 -410.36695 -4.5069318 3.1537222 -9.0063151 -7.6682026 -410.36695 0 493500 -410.36695 -410.36695 -0.45966803 -0.44664362 -0.76259854 -0.16976193 -410.36695 0 493600 -410.36695 -410.36695 -1.0212232 -0.70660991 -1.6203774 -0.73668235 -410.36695 0 493700 -410.36695 -410.36695 0.06472682 0.06940762 0.060203523 0.064569317 -410.36695 0 493800 -410.36695 -410.36695 0.0048783825 0.00032828687 -0.0077056618 0.022012522 -410.36695 0 493844 -410.36695 -410.36695 -0.002141291 -0.0038194587 0.00061342664 -0.0032178409 -410.36695 0 Loop time of 0.365731 on 1 procs for 587 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365422508 -410.36694806 -410.36694806 Force two-norm initial, final = 0.455052 6.06782e-06 Force max component initial, final = 0.412098 3.26722e-06 Final line search alpha, max atom move = 1 3.26722e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2963 | 0.2963 | 0.2963 | 0.0 | 81.02 Neigh | 0.01937 | 0.01937 | 0.01937 | 0.0 | 5.30 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 3.51 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.15 Other | | 0.03658 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493844 -410.40082 -410.40082 -58.728426 62.379358 31.01516 -269.57979 -410.40082 0 493900 -410.40133 -410.40133 23.928147 23.233665 26.980112 21.570665 -410.40133 0 494000 -410.40135 -410.40135 0.87419399 -0.019768204 -0.22233062 2.8646808 -410.40135 0 494100 -410.40135 -410.40135 0.21713618 0.27552492 0.3301845 0.045699105 -410.40135 0 494200 -410.40135 -410.40135 0.00046769714 -0.067588825 0.069512286 -0.00052036961 -410.40135 0 494300 -410.40135 -410.40135 2.0484655e-05 1.2761051e-05 2.1218233e-05 2.7474681e-05 -410.40135 0 494400 -410.40135 -410.40135 1.0660214e-08 1.010695e-08 9.2778956e-09 1.2595796e-08 -410.40135 0 494423 -410.40135 -410.40135 -9.5185923e-09 -1.1857383e-08 -1.1090433e-08 -5.607961e-09 -410.40135 0 Loop time of 0.356202 on 1 procs for 579 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400822083 -410.401348402 -410.401348402 Force two-norm initial, final = 0.256279 1.7891e-11 Force max component initial, final = 0.230643 1.01434e-11 Final line search alpha, max atom move = 1 1.01434e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29512 | 0.29512 | 0.29512 | 0.0 | 82.85 Neigh | 0.011492 | 0.011492 | 0.011492 | 0.0 | 3.23 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 3.48 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.14 Other | | 0.03657 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494423 -410.4117 -410.4117 -32.474078 -53.038112 69.233067 -113.61719 -410.4117 0 494500 -410.41179 -410.41179 3.6680407 -2.5038028 10.881147 2.6267779 -410.41179 0 494600 -410.4118 -410.4118 0.27637017 -0.76916695 0.42835338 1.1699241 -410.4118 0 494700 -410.4118 -410.4118 0.25052954 1.8913535 0.65502934 -1.7947942 -410.4118 0 494800 -410.4118 -410.4118 -0.013619953 0.25004369 0.24699352 -0.53789706 -410.4118 0 494900 -410.4118 -410.4118 -0.079082203 -0.1409233 -0.14171696 0.045393649 -410.4118 0 495000 -410.4118 -410.4118 -0.15656338 -0.24727409 -0.26093029 0.038514249 -410.4118 0 495100 -410.4118 -410.4118 -0.10434275 -0.1384509 -0.14558037 -0.02899696 -410.4118 0 495200 -410.4118 -410.4118 -0.017190318 -0.015663981 -0.012823829 -0.023083145 -410.4118 0 495217 -410.4118 -410.4118 0.012178209 0.022729636 -5.4908405e-05 0.013859898 -410.4118 0 Loop time of 0.466993 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411704257 -410.411796861 -410.411796861 Force two-norm initial, final = 0.12778 3.50029e-05 Force max component initial, final = 0.0972018 1.94456e-05 Final line search alpha, max atom move = 1 1.94456e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39124 | 0.39124 | 0.39124 | 0.0 | 83.78 Neigh | 0.011538 | 0.011538 | 0.011538 | 0.0 | 2.47 Comm | 0.015811 | 0.015811 | 0.015811 | 0.0 | 3.39 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.14 Other | | 0.04762 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495217 -410.39808 -410.39808 -21.504155 -186.20601 50.263764 71.429778 -410.39808 0 495300 -410.3982 -410.3982 4.4468999 6.4852879 0.38536586 6.470046 -410.3982 0 495400 -410.3982 -410.3982 2.2878736 0.65450543 4.8046018 1.4045137 -410.3982 0 495500 -410.3982 -410.3982 1.4535051 2.1585915 -0.32938312 2.5313069 -410.3982 0 495600 -410.3982 -410.3982 0.42883991 0.48980921 0.35682425 0.43988626 -410.3982 0 495700 -410.3982 -410.3982 0.037389008 -0.0030046037 0.055694774 0.059476855 -410.3982 0 495800 -410.3982 -410.3982 0.085116842 0.046941643 0.1419419 0.066466984 -410.3982 0 495900 -410.3982 -410.3982 0.010268391 -0.0096397494 0.041897991 -0.0014530667 -410.3982 0 496000 -410.3982 -410.3982 0.0010699809 -0.0033140771 -0.0030632095 0.0095872292 -410.3982 0 496100 -410.3982 -410.3982 1.1668087e-06 5.9356898e-05 -0.00014541552 8.9559047e-05 -410.3982 0 496200 -410.3982 -410.3982 -8.5069535e-07 -8.858038e-07 -7.8554894e-07 -8.8073331e-07 -410.3982 0 496300 -410.3982 -410.3982 1.0062731e-08 1.5425572e-08 -5.9364762e-09 2.0699096e-08 -410.3982 0 496400 -410.3982 -410.3982 -2.9101272e-10 -2.5090732e-09 -2.0444619e-09 3.680497e-09 -410.3982 0 496436 -410.3982 -410.3982 -1.8103961e-09 1.3551205e-09 -2.0305111e-09 -4.7557978e-09 -410.3982 0 Loop time of 0.746673 on 1 procs for 1219 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398077335 -410.398204611 -410.398204611 Force two-norm initial, final = 0.180079 4.73161e-12 Force max component initial, final = 0.159298 4.06825e-12 Final line search alpha, max atom move = 1 4.06825e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63434 | 0.63434 | 0.63434 | 0.0 | 84.95 Neigh | 0.0069065 | 0.0069065 | 0.0069065 | 0.0 | 0.92 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 3.34 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.14 Other | | 0.07922 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496436 -410.36305 -410.36305 16.802845 -222.92676 9.3024895 264.03281 -410.36305 0 496500 -410.36359 -410.36359 1.3992853 5.4750166 4.4637626 -5.7409234 -410.36359 0 496600 -410.3636 -410.3636 -0.035799747 0.12453045 -0.064257805 -0.16767188 -410.3636 0 496700 -410.3636 -410.3636 -0.0087084138 0.21037353 -0.19530942 -0.041189346 -410.3636 0 496800 -410.3636 -410.3636 0.0013188938 0.0013563061 0.0017024121 0.00089796329 -410.3636 0 496900 -410.3636 -410.3636 7.3915907e-08 7.8994831e-08 7.913152e-08 6.362137e-08 -410.3636 0 497000 -410.3636 -410.3636 8.0244359e-10 7.0064916e-10 1.7768066e-09 -7.0124935e-11 -410.3636 0 497077 -410.3636 -410.3636 3.7374552e-10 -2.9522873e-11 -1.5733907e-09 2.7241501e-09 -410.3636 0 Loop time of 0.380924 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363052719 -410.3635971 -410.3635971 Force two-norm initial, final = 0.310775 2.90766e-12 Force max component initial, final = 0.225879 2.33023e-12 Final line search alpha, max atom move = 1 2.33023e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31757 | 0.31757 | 0.31757 | 0.0 | 83.37 Neigh | 0.011029 | 0.011029 | 0.011029 | 0.0 | 2.90 Comm | 0.012853 | 0.012853 | 0.012853 | 0.0 | 3.37 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.14 Other | | 0.03884 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497077 -410.31167 -410.31167 89.7166 -269.45987 77.772307 460.83737 -410.31167 0 497100 -410.31291 -410.31291 -19.882574 -99.056025 10.669098 28.739205 -410.31291 0 497200 -410.31301 -410.31301 -10.163464 -7.3309839 -7.9364981 -15.222909 -410.31301 0 497300 -410.31302 -410.31302 -0.81747864 -4.4574284 -0.3096959 2.3146884 -410.31302 0 497400 -410.31302 -410.31302 -0.57935301 -0.73417315 -0.12818666 -0.87569921 -410.31302 0 497500 -410.31302 -410.31302 -0.012600472 -0.015542826 -0.0084637758 -0.013794813 -410.31302 0 497600 -410.31302 -410.31302 -0.0033698401 -0.0078873335 0.015801883 -0.01802407 -410.31302 0 497667 -410.31302 -410.31302 0.010276995 0.070783877 -0.023488966 -0.016463925 -410.31302 0 Loop time of 0.3571 on 1 procs for 590 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311671226 -410.313016837 -410.313016837 Force two-norm initial, final = 0.485604 6.93837e-05 Force max component initial, final = 0.394258 6.05761e-05 Final line search alpha, max atom move = 1 6.05761e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29148 | 0.29148 | 0.29148 | 0.0 | 81.63 Neigh | 0.017131 | 0.017131 | 0.017131 | 0.0 | 4.80 Comm | 0.012448 | 0.012448 | 0.012448 | 0.0 | 3.49 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.13 Other | | 0.03546 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497667 -410.25043 -410.25043 194.36892 -279.36641 167.01958 695.4536 -410.25043 0 497700 -410.25258 -410.25258 1.4839902 3.2696658 5.3053329 -4.1230281 -410.25258 0 497800 -410.25274 -410.25274 -0.1245854 2.6144916 -2.3798688 -0.60837909 -410.25274 0 497900 -410.25275 -410.25275 1.165362 1.5701176 1.5876416 0.33832691 -410.25275 0 498000 -410.25275 -410.25275 0.24121654 0.17834846 -0.46680593 1.0121071 -410.25275 0 498100 -410.25275 -410.25275 -0.04131766 -0.1665743 -0.0063395024 0.048960827 -410.25275 0 498200 -410.25275 -410.25275 0.01186742 0.00048552027 0.012930435 0.022186305 -410.25275 0 498300 -410.25275 -410.25275 1.0243414e-05 -2.2679961e-05 9.0013445e-05 -3.6603242e-05 -410.25275 0 498319 -410.25275 -410.25275 -4.1287334e-06 -2.8003438e-05 8.6989391e-05 -7.1372153e-05 -410.25275 0 Loop time of 0.414035 on 1 procs for 652 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.250431241 -410.252745751 -410.252745751 Force two-norm initial, final = 0.684432 1.11034e-07 Force max component initial, final = 0.595021 7.44303e-08 Final line search alpha, max atom move = 1 7.44303e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33282 | 0.33282 | 0.33282 | 0.0 | 80.38 Neigh | 0.024777 | 0.024777 | 0.024777 | 0.0 | 5.98 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 3.57 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.13 Other | | 0.04102 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498319 -410.18634 -410.18634 200.97314 -282.34665 151.32526 733.94083 -410.18634 0 498400 -410.18885 -410.18885 -2.3566646 -1.3114813 2.1216784 -7.8801909 -410.18885 0 498500 -410.18887 -410.18887 -1.0832898 0.2733629 -1.853492 -1.6697402 -410.18887 0 498600 -410.18887 -410.18887 0.16932933 0.19392286 0.17053202 0.14353312 -410.18887 0 498700 -410.18887 -410.18887 0.024349781 0.024953041 0.013816482 0.034279821 -410.18887 0 498800 -410.18887 -410.18887 0.0001409976 0.00010675272 0.0014169021 -0.0011006621 -410.18887 0 498847 -410.18887 -410.18887 -0.00020763307 -0.00098813318 -0.00082534163 0.0011905756 -410.18887 0 Loop time of 0.325507 on 1 procs for 528 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.186344198 -410.188869996 -410.188869996 Force two-norm initial, final = 0.714309 1.53268e-06 Force max component initial, final = 0.628052 1.01864e-06 Final line search alpha, max atom move = 1 1.01864e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26155 | 0.26155 | 0.26155 | 0.0 | 80.35 Neigh | 0.020097 | 0.020097 | 0.020097 | 0.0 | 6.17 Comm | 0.011435 | 0.011435 | 0.011435 | 0.0 | 3.51 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.13 Other | | 0.03192 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498847 -410.12432 -410.12432 198.31551 -264.43318 139.60325 719.77647 -410.12432 0 498900 -410.12663 -410.12663 -36.845028 -23.914074 -112.40789 25.786874 -410.12663 0 499000 -410.12669 -410.12669 -0.8984723 -0.15541226 3.7584115 -6.2984162 -410.12669 0 499100 -410.1267 -410.1267 0.020990634 1.0969847 -1.1194635 0.085450778 -410.1267 0 499200 -410.1267 -410.1267 0.052068613 0.11712239 0.26404882 -0.22496538 -410.1267 0 499300 -410.1267 -410.1267 0.013843174 0.015702434 0.013368017 0.01245907 -410.1267 0 499400 -410.1267 -410.1267 0.00090525974 0.00074964849 0.00088472833 0.0010814024 -410.1267 0 499500 -410.1267 -410.1267 5.7409757e-05 7.5371277e-05 6.6839888e-05 3.0018107e-05 -410.1267 0 499600 -410.1267 -410.1267 3.5183368e-07 3.4465024e-07 9.2972287e-07 -2.1887207e-07 -410.1267 0 499700 -410.1267 -410.1267 -1.6188923e-08 -1.6329619e-08 -3.7751756e-08 5.5146076e-09 -410.1267 0 499784 -410.1267 -410.1267 -2.833972e-09 9.2508414e-10 -3.6320115e-09 -5.7949886e-09 -410.1267 0 Loop time of 0.569192 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124317654 -410.12669547 -410.12669547 Force two-norm initial, final = 0.695179 6.17926e-12 Force max component initial, final = 0.616038 4.95906e-12 Final line search alpha, max atom move = 1 4.95906e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47179 | 0.47179 | 0.47179 | 0.0 | 82.89 Neigh | 0.019168 | 0.019168 | 0.019168 | 0.0 | 3.37 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 3.42 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.13 Other | | 0.05791 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499784 -410.06856 -410.06856 204.0648 -188.97212 132.07517 669.09136 -410.06856 0 499800 -410.07032 -410.07032 -68.864675 4.7079891 -60.383175 -150.91884 -410.07032 0 499900 -410.07058 -410.07058 -0.14019707 -9.2872959 2.7435952 6.1231095 -410.07058 0 500000 -410.07058 -410.07058 1.185395 0.33372106 2.4397455 0.78271825 -410.07058 0 500100 -410.07058 -410.07058 -0.083324674 -0.74348512 0.63715885 -0.14364775 -410.07058 0 500200 -410.07058 -410.07058 -0.14850474 -0.30575935 -0.2425234 0.10276854 -410.07058 0 500300 -410.07058 -410.07058 -0.00018528404 0.0012362546 -0.002452542 0.00066043529 -410.07058 0 500400 -410.07058 -410.07058 -3.6513168e-05 0.00089664141 -0.00070284821 -0.00030333271 -410.07058 0 500500 -410.07058 -410.07058 -1.46563e-05 -5.0823475e-05 1.5490515e-05 -8.6359413e-06 -410.07058 0 500600 -410.07058 -410.07058 -1.2807835e-08 -2.6232422e-08 -1.4376811e-08 2.1857265e-09 -410.07058 0 500645 -410.07058 -410.07058 -2.9704147e-09 -1.8293764e-09 -3.7153626e-09 -3.3665051e-09 -410.07058 0 Loop time of 0.547297 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.068564301 -410.070582142 -410.070582142 Force two-norm initial, final = 0.631995 4.94449e-12 Force max component initial, final = 0.572758 3.18083e-12 Final line search alpha, max atom move = 1 3.18083e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44857 | 0.44857 | 0.44857 | 0.0 | 81.96 Neigh | 0.022379 | 0.022379 | 0.022379 | 0.0 | 4.09 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 3.49 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.14 Other | | 0.0563 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500645 -410.02277 -410.02277 173.15039 -153.94733 108.33718 565.06132 -410.02277 0 500700 -410.02417 -410.02417 -24.490992 -73.806051 -19.910692 20.243767 -410.02417 0 500800 -410.0242 -410.0242 1.0392984 -0.16413662 1.1982935 2.0837383 -410.0242 0 500900 -410.0242 -410.0242 -1.4158784 -1.8527286 -1.6644159 -0.73049066 -410.0242 0 501000 -410.0242 -410.0242 0.015795806 -0.0079129953 0.019450969 0.035849444 -410.0242 0 501100 -410.0242 -410.0242 -0.012329936 -0.086045836 0.12302588 -0.073969854 -410.0242 0 501200 -410.0242 -410.0242 0.051471233 -0.0040686494 0.053753524 0.10472882 -410.0242 0 501218 -410.0242 -410.0242 -0.0089869122 -0.01140444 -0.017152836 0.0015965396 -410.0242 0 Loop time of 0.355819 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.022768647 -410.024201218 -410.024201218 Force two-norm initial, final = 0.531808 3.01633e-05 Force max component initial, final = 0.483794 1.46876e-05 Final line search alpha, max atom move = 1 1.46876e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28998 | 0.28998 | 0.28998 | 0.0 | 81.50 Neigh | 0.017039 | 0.017039 | 0.017039 | 0.0 | 4.79 Comm | 0.012489 | 0.012489 | 0.012489 | 0.0 | 3.51 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.14 Other | | 0.03569 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501218 -409.98741 -409.98741 118.27295 -145.72405 74.567853 425.97504 -409.98741 0 501300 -409.98822 -409.98822 5.4903648 6.4854437 8.5601481 1.4255025 -409.98822 0 501400 -409.98822 -409.98822 -0.08837316 1.1939632 -0.8240345 -0.63504815 -409.98822 0 501500 -409.98822 -409.98822 -0.084019697 0.066981201 -0.48983533 0.17079504 -409.98822 0 501600 -409.98822 -409.98822 0.26072767 0.30272571 0.33322057 0.14623674 -409.98822 0 501660 -409.98822 -409.98822 0.0080182153 0.0041624444 0.019746505 0.00014569684 -409.98822 0 Loop time of 0.295994 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98741202 -409.988223517 -409.988223517 Force two-norm initial, final = 0.406693 3.17485e-05 Force max component initial, final = 0.364768 1.69105e-05 Final line search alpha, max atom move = 1 1.69105e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23569 | 0.23569 | 0.23569 | 0.0 | 79.63 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 6.64 Comm | 0.010446 | 0.010446 | 0.010446 | 0.0 | 3.53 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.14 Other | | 0.02971 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501660 -409.9633 -409.9633 81.808078 -88.644233 48.550304 285.51816 -409.9633 0 501700 -409.96365 -409.96365 1.4927225 4.0019701 8.018309 -7.5421115 -409.96365 0 501800 -409.96367 -409.96367 -2.6517753 -2.8702957 -0.11359734 -4.971433 -409.96367 0 501900 -409.96367 -409.96367 0.064625729 0.063504275 0.054904218 0.075468694 -409.96367 0 501996 -409.96367 -409.96367 -0.0028000932 -0.0047871336 0.00039083454 -0.0040039806 -409.96367 0 Loop time of 0.216904 on 1 procs for 336 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.963304906 -409.963670345 -409.963670345 Force two-norm initial, final = 0.270051 5.45921e-06 Force max component initial, final = 0.244521 4.10033e-06 Final line search alpha, max atom move = 1 4.10033e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17564 | 0.17564 | 0.17564 | 0.0 | 80.97 Neigh | 0.01131 | 0.01131 | 0.01131 | 0.0 | 5.21 Comm | 0.0076396 | 0.0076396 | 0.0076396 | 0.0 | 3.52 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.14 Other | | 0.02198 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501996 -409.95204 -409.95204 77.202703 61.541611 22.485636 147.58086 -409.95204 0 502000 -409.95207 -409.95207 -53.602994 -185.80629 -102.25811 127.25542 -409.95207 0 502100 -409.95215 -409.95215 -1.3848781 -3.0970106 -1.3607752 0.30315159 -409.95215 0 502200 -409.95215 -409.95215 -0.42402789 -0.39861569 1.9305496 -2.8040176 -409.95215 0 502300 -409.95215 -409.95215 0.37751855 0.20136691 0.25108269 0.68010603 -409.95215 0 502400 -409.95215 -409.95215 0.019964314 0.015696788 0.023668297 0.020527858 -409.95215 0 502500 -409.95215 -409.95215 -2.1542269e-05 0.00019286676 -0.00031771881 6.0225252e-05 -409.95215 0 502600 -409.95215 -409.95215 -7.9427103e-06 -6.4821974e-06 -9.0319326e-06 -8.3140009e-06 -409.95215 0 502700 -409.95215 -409.95215 -5.6795246e-09 -3.4363068e-08 -9.3781397e-08 1.1110589e-07 -409.95215 0 502800 -409.95215 -409.95215 1.0726376e-09 9.6160685e-10 1.2920501e-09 9.6425591e-10 -409.95215 0 502900 -409.95215 -409.95215 -7.4583352e-09 -1.4703072e-08 -4.2233952e-09 -3.4485386e-09 -409.95215 0 503000 -409.95215 -409.95215 3.1860243e-09 4.8163055e-09 2.6383613e-10 4.4779313e-09 -409.95215 0 503009 -409.95215 -409.95215 -2.3682954e-09 -2.0115317e-09 -5.2003779e-09 1.0702343e-10 -409.95215 0 Loop time of 0.630984 on 1 procs for 1013 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.952035623 -409.952153539 -409.952153539 Force two-norm initial, final = 0.144598 4.91895e-12 Force max component initial, final = 0.1264 4.45441e-12 Final line search alpha, max atom move = 1 4.45441e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53425 | 0.53425 | 0.53425 | 0.0 | 84.67 Neigh | 0.0052454 | 0.0052454 | 0.0052454 | 0.0 | 0.83 Comm | 0.02163 | 0.02163 | 0.02163 | 0.0 | 3.43 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.15 Other | | 0.06874 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503009 -409.95409 -409.95409 4.1532355 -36.126056 8.0040691 40.581693 -409.95409 0 503100 -409.9541 -409.9541 0.44527683 0.053511657 -0.65605846 1.9383773 -409.9541 0 503200 -409.9541 -409.9541 0.00095713934 -0.060721352 -0.02097778 0.08457055 -409.9541 0 503300 -409.9541 -409.9541 -0.0337381 -0.029537247 -0.10988663 0.038209579 -409.9541 0 503400 -409.9541 -409.9541 -0.00025081863 -0.0017076024 -0.0019636098 0.0029187563 -409.9541 0 503500 -409.9541 -409.9541 -1.7678885e-08 -2.9826535e-08 2.741973e-07 -2.9740742e-07 -409.9541 0 503600 -409.9541 -409.9541 1.3135243e-08 1.3879329e-08 1.2200221e-08 1.332618e-08 -409.9541 0 503619 -409.9541 -409.9541 1.1268271e-09 6.1610223e-09 -3.7292445e-10 -2.4076164e-09 -409.9541 0 Loop time of 0.350986 on 1 procs for 610 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.954085537 -409.954097828 -409.954097828 Force two-norm initial, final = 0.0489618 6.03027e-12 Force max component initial, final = 0.0347598 5.27732e-12 Final line search alpha, max atom move = 1 5.27732e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29992 | 0.29992 | 0.29992 | 0.0 | 85.45 Neigh | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.54 Comm | 0.011606 | 0.011606 | 0.011606 | 0.0 | 3.31 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.15 Other | | 0.03695 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503619 -409.96967 -409.96967 -16.796794 30.887924 -9.9201036 -71.358201 -409.96967 0 503700 -409.9698 -409.9698 0.87430162 1.5920914 1.3998072 -0.36899367 -409.9698 0 503800 -409.9698 -409.9698 1.0817108 -0.021988358 1.5074389 1.7596819 -409.9698 0 503900 -409.9698 -409.9698 0.52594687 0.67898583 0.074469454 0.82438533 -409.9698 0 504000 -409.9698 -409.9698 -0.12932822 -0.51346299 0.52876861 -0.40329029 -409.9698 0 504100 -409.9698 -409.9698 -0.00017579252 0.0013111128 -0.0032049224 0.0013664321 -409.9698 0 504200 -409.9698 -409.9698 0.00012029157 9.7345961e-05 0.00012426094 0.0001392678 -409.9698 0 504216 -409.9698 -409.9698 -2.3737072e-06 -2.4456318e-05 -4.8657248e-05 6.5992445e-05 -409.9698 0 Loop time of 0.37153 on 1 procs for 597 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.969673545 -409.969802678 -409.969802678 Force two-norm initial, final = 0.0813972 1.20148e-07 Force max component initial, final = 0.0611212 5.65255e-08 Final line search alpha, max atom move = 1 5.65255e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31242 | 0.31242 | 0.31242 | 0.0 | 84.09 Neigh | 0.0060565 | 0.0060565 | 0.0060565 | 0.0 | 1.63 Comm | 0.012596 | 0.012596 | 0.012596 | 0.0 | 3.39 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.15 Other | | 0.03981 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504216 -409.99725 -409.99725 -88.042712 109.70694 -54.910889 -318.92419 -409.99725 0 504300 -409.99773 -409.99773 -0.58396916 -5.4257675 12.903197 -9.229337 -409.99773 0 504400 -409.99773 -409.99773 -0.67442654 -1.2669064 -0.59153546 -0.16483772 -409.99773 0 504500 -409.99773 -409.99773 -0.3504719 -0.046700517 -0.55820288 -0.44651231 -409.99773 0 504600 -409.99773 -409.99773 -0.082661056 -0.11401401 -0.052072006 -0.081897152 -409.99773 0 504700 -409.99773 -409.99773 -0.012307075 -0.056961619 -0.006885038 0.026925431 -409.99773 0 504724 -409.99773 -409.99773 -0.019784579 -0.012656216 -0.020275182 -0.026422338 -409.99773 0 Loop time of 0.346922 on 1 procs for 508 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.997250636 -409.997734461 -409.997734461 Force two-norm initial, final = 0.304692 3.09094e-05 Force max component initial, final = 0.273165 2.26325e-05 Final line search alpha, max atom move = 1 2.26325e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27804 | 0.27804 | 0.27804 | 0.0 | 80.15 Neigh | 0.017678 | 0.017678 | 0.017678 | 0.0 | 5.10 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 3.57 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.15 Other | | 0.03822 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504724 -410.03553 -410.03553 -121.28109 159.05566 -79.642659 -443.25626 -410.03553 0 504800 -410.03646 -410.03646 -5.9428072 -3.5805019 -3.6061639 -10.641756 -410.03646 0 504900 -410.03648 -410.03648 0.11668136 -0.26672586 0.72032323 -0.10355329 -410.03648 0 505000 -410.03648 -410.03648 -0.90349411 -0.11436612 -1.3139654 -1.2821508 -410.03648 0 505100 -410.03648 -410.03648 0.051427727 -0.26811182 0.32741132 0.09498368 -410.03648 0 505200 -410.03648 -410.03648 0.00038043558 -0.00037578358 0.0011809981 0.00033609226 -410.03648 0 505300 -410.03648 -410.03648 1.331852e-06 7.8708963e-07 5.348302e-07 2.6736361e-06 -410.03648 0 505400 -410.03648 -410.03648 1.7547624e-08 1.2636622e-07 -6.4871064e-08 -8.8522842e-09 -410.03648 0 Loop time of 0.442484 on 1 procs for 676 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035534948 -410.036478738 -410.036478738 Force two-norm initial, final = 0.425744 1.25361e-10 Force max component initial, final = 0.379625 1.082e-10 Final line search alpha, max atom move = 1 1.082e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3612 | 0.3612 | 0.3612 | 0.0 | 81.63 Neigh | 0.017279 | 0.017279 | 0.017279 | 0.0 | 3.91 Comm | 0.015841 | 0.015841 | 0.015841 | 0.0 | 3.58 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.04 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.14 Other | | 0.04737 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505400 -410.08355 -410.08355 -173.40288 155.65051 -113.59934 -562.25979 -410.08355 0 505500 -410.08507 -410.08507 -15.711671 -15.215329 -27.919308 -4.0003764 -410.08507 0 505600 -410.08509 -410.08509 -1.9132872 1.5240497 -2.8381892 -4.425722 -410.08509 0 505700 -410.08509 -410.08509 -0.56936068 -1.0064554 -0.018430572 -0.68319603 -410.08509 0 505800 -410.08509 -410.08509 -0.41224857 -0.091033922 -1.0752874 -0.070424416 -410.08509 0 505840 -410.08509 -410.08509 -0.10723339 -0.1204265 -0.096578653 -0.10469501 -410.08509 0 Loop time of 0.278195 on 1 procs for 440 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.08354609 -410.085087979 -410.085087979 Force two-norm initial, final = 0.530902 0.000208677 Force max component initial, final = 0.481488 0.000103095 Final line search alpha, max atom move = 1 0.000103095 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21973 | 0.21973 | 0.21973 | 0.0 | 78.99 Neigh | 0.019699 | 0.019699 | 0.019699 | 0.0 | 7.08 Comm | 0.010194 | 0.010194 | 0.010194 | 0.0 | 3.66 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.14 Other | | 0.0281 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377 ave 3377 max 3377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505840 -410.14026 -410.14026 -200.48536 181.79277 -139.96894 -643.27992 -410.14026 0 505900 -410.14226 -410.14226 -3.7310594 -3.5832146 0.66087143 -8.2708351 -410.14226 0 506000 -410.1423 -410.1423 -0.93247368 -0.80633519 -1.0216903 -0.96939555 -410.1423 0 506100 -410.1423 -410.1423 -0.62468571 -1.0713968 0.12073896 -0.92339929 -410.1423 0 506200 -410.1423 -410.1423 0.0063263611 -0.036219609 -0.10963236 0.16483105 -410.1423 0 506300 -410.1423 -410.1423 -0.023277833 -0.014482386 -0.031289497 -0.024061616 -410.1423 0 506400 -410.1423 -410.1423 -0.0009058992 0.00082758383 -0.00093063252 -0.0026146489 -410.1423 0 506500 -410.1423 -410.1423 -4.1076477e-06 5.7219882e-05 -1.9491048e-05 -5.0051777e-05 -410.1423 0 506598 -410.1423 -410.1423 3.8778293e-07 1.7140339e-07 2.2571035e-07 7.6623506e-07 -410.1423 0 Loop time of 0.463145 on 1 procs for 758 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.140257029 -410.142304005 -410.142304005 Force two-norm initial, final = 0.610105 7.13731e-10 Force max component initial, final = 0.550779 6.56126e-10 Final line search alpha, max atom move = 1 6.56126e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37882 | 0.37882 | 0.37882 | 0.0 | 81.79 Neigh | 0.019225 | 0.019225 | 0.019225 | 0.0 | 4.15 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 3.51 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.15 Other | | 0.04803 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506598 -410.20205 -410.20205 -238.26234 219.17058 -156.32833 -777.62926 -410.20205 0 506600 -410.20226 -410.20226 -72.471472 -116.32696 -122.97553 21.888078 -410.20226 0 506700 -410.20473 -410.20473 0.42909857 8.249854 -17.332865 10.370306 -410.20473 0 506800 -410.20474 -410.20474 0.2634016 -1.1747313 -4.3909892 6.3559253 -410.20474 0 506900 -410.20474 -410.20474 -1.2579199 -2.5598049 0.074094349 -1.2880493 -410.20474 0 507000 -410.20474 -410.20474 -0.16563963 -0.20831683 0.049389289 -0.33799134 -410.20474 0 507056 -410.20474 -410.20474 -0.044846148 -0.12843856 -0.0022585701 -0.0038413132 -410.20474 0 Loop time of 0.326347 on 1 procs for 458 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202050172 -410.204740424 -410.204740424 Force two-norm initial, final = 0.730042 0.000142204 Force max component initial, final = 0.665688 0.000109901 Final line search alpha, max atom move = 1 0.000109901 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25716 | 0.25716 | 0.25716 | 0.0 | 78.80 Neigh | 0.022645 | 0.022645 | 0.022645 | 0.0 | 6.94 Comm | 0.011816 | 0.011816 | 0.011816 | 0.0 | 3.62 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.14 Other | | 0.03417 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507056 -410.26562 -410.26562 -234.805 229.10909 -153.25874 -780.26535 -410.26562 0 507100 -410.26826 -410.26826 -4.9952843 -15.322143 2.7389732 -2.4026833 -410.26826 0 507200 -410.26836 -410.26836 3.7703987 7.2124914 0.52846534 3.5702393 -410.26836 0 507300 -410.26837 -410.26837 -0.80610411 -0.69649119 -0.7110922 -1.0107289 -410.26837 0 507400 -410.26837 -410.26837 0.048733443 -0.038175132 -0.62591717 0.81029263 -410.26837 0 507500 -410.26837 -410.26837 -0.090951099 -0.27176178 -0.13205849 0.13096697 -410.26837 0 507600 -410.26837 -410.26837 -0.0077070873 -0.027427801 -0.0015360361 0.0058425755 -410.26837 0 507672 -410.26837 -410.26837 -0.01140449 -0.012444716 -0.035531098 0.013762344 -410.26837 0 Loop time of 0.381326 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.265615524 -410.268373805 -410.268373805 Force two-norm initial, final = 0.733926 3.4635e-05 Force max component initial, final = 0.667806 3.04064e-05 Final line search alpha, max atom move = 1 3.04064e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30445 | 0.30445 | 0.30445 | 0.0 | 79.84 Neigh | 0.024526 | 0.024526 | 0.024526 | 0.0 | 6.43 Comm | 0.013768 | 0.013768 | 0.013768 | 0.0 | 3.61 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.14 Other | | 0.03795 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507672 -410.32455 -410.32455 -141.65141 254.74247 -75.396557 -604.30015 -410.32455 0 507700 -410.32633 -410.32633 10.578944 14.771052 15.021745 1.9440341 -410.32633 0 507800 -410.32651 -410.32651 -1.2930204 1.1346799 3.4273503 -8.4410913 -410.32651 0 507900 -410.32651 -410.32651 -0.93974246 -1.1556146 -0.73640086 -0.92721195 -410.32651 0 508000 -410.32652 -410.32652 -0.47337328 -0.65112051 0.15680917 -0.9258085 -410.32652 0 508100 -410.32652 -410.32652 -0.41098288 -0.39608429 0.17102001 -1.0078844 -410.32652 0 508200 -410.32652 -410.32652 -0.077563275 -0.17060499 -0.20714028 0.14505545 -410.32652 0 508300 -410.32652 -410.32652 -0.124532 0.16178978 -0.34521763 -0.19016814 -410.32652 0 508400 -410.32652 -410.32652 -0.001333699 0.0066069003 0.004669681 -0.015277678 -410.32652 0 508500 -410.32652 -410.32652 8.791283e-05 -0.0012869369 -0.00056377311 0.0021144485 -410.32652 0 508548 -410.32652 -410.32652 4.1121735e-05 8.6505275e-05 0.00011803957 -8.117964e-05 -410.32652 0 Loop time of 0.526979 on 1 procs for 876 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32455335 -410.326515316 -410.326515316 Force two-norm initial, final = 0.58861 3.08814e-07 Force max component initial, final = 0.517096 1.01002e-07 Final line search alpha, max atom move = 1 1.01002e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43514 | 0.43514 | 0.43514 | 0.0 | 82.57 Neigh | 0.018033 | 0.018033 | 0.018033 | 0.0 | 3.42 Comm | 0.01833 | 0.01833 | 0.01833 | 0.0 | 3.48 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.15 Other | | 0.05456 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508548 -410.37134 -410.37134 -85.322368 227.69163 -20.032634 -463.6261 -410.37134 0 508600 -410.37246 -410.37246 11.993746 3.2354957 3.0242374 29.721506 -410.37246 0 508700 -410.37248 -410.37248 -1.2735019 -2.4784956 0.57485505 -1.916865 -410.37248 0 508800 -410.37248 -410.37248 -2.0086849 -2.2057683 0.17110871 -3.9913952 -410.37248 0 508900 -410.37248 -410.37248 -0.063486682 0.011062712 -0.40791609 0.20639333 -410.37248 0 509000 -410.37248 -410.37248 0.0078508768 -0.15877032 -0.022455943 0.20477889 -410.37248 0 509100 -410.37248 -410.37248 -0.083942931 -0.13817323 -0.055098587 -0.058556974 -410.37248 0 509200 -410.37248 -410.37248 -0.014491538 -0.010725644 -0.029917428 -0.0028315418 -410.37248 0 509300 -410.37248 -410.37248 0.0065385004 0.0074081872 0.00718969 0.0050176239 -410.37248 0 509400 -410.37248 -410.37248 3.6917665e-07 3.1916035e-07 5.1873237e-07 2.6963722e-07 -410.37248 0 509421 -410.37248 -410.37248 -1.8918793e-06 -1.5645569e-06 -8.2833667e-07 -3.2827444e-06 -410.37248 0 Loop time of 0.558034 on 1 procs for 873 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371336843 -410.372480404 -410.372480404 Force two-norm initial, final = 0.4606 3.19507e-09 Force max component initial, final = 0.396662 2.80906e-09 Final line search alpha, max atom move = 1 2.80906e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45448 | 0.45448 | 0.45448 | 0.0 | 81.44 Neigh | 0.023373 | 0.023373 | 0.023373 | 0.0 | 4.19 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.58 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.14 Other | | 0.05925 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509421 -410.39982 -410.39982 -20.182948 210.63462 -76.935092 -194.24837 -410.39982 0 509500 -410.40021 -410.40021 -1.6633568 5.0119773 -7.5469478 -2.4550998 -410.40021 0 509600 -410.40021 -410.40021 -0.75791513 -0.73643182 -0.70489414 -0.83241943 -410.40021 0 509700 -410.40021 -410.40021 0.10347 0.11769629 0.14964228 0.043071423 -410.40021 0 509753 -410.40021 -410.40021 -0.023452656 -0.027135924 0.0085335809 -0.051755626 -410.40021 0 Loop time of 0.22263 on 1 procs for 332 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399820995 -410.400214594 -410.400214594 Force two-norm initial, final = 0.265486 5.57968e-05 Force max component initial, final = 0.180196 4.42803e-05 Final line search alpha, max atom move = 1 4.42803e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17515 | 0.17515 | 0.17515 | 0.0 | 78.67 Neigh | 0.015863 | 0.015863 | 0.015863 | 0.0 | 7.13 Comm | 0.0082433 | 0.0082433 | 0.0082433 | 0.0 | 3.70 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.15 Other | | 0.02301 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509753 -410.40623 -410.40623 70.072218 186.73383 -33.236886 56.719704 -410.40623 0 509800 -410.40626 -410.40626 2.9896332 0.078453866 1.1858884 7.7045574 -410.40626 0 509900 -410.40626 -410.40626 0.78261777 1.5121165 0.89793328 -0.062196476 -410.40626 0 510000 -410.40626 -410.40626 0.48503298 -0.16915884 1.3984904 0.22576737 -410.40626 0 510100 -410.40626 -410.40626 0.20206774 0.1696049 0.43669382 -9.5515561e-05 -410.40626 0 510200 -410.40626 -410.40626 0.00025710034 0.00046215959 -0.00013333724 0.00044247868 -410.40626 0 510219 -410.40626 -410.40626 0.00024836602 -0.0026596806 0.0039387383 -0.0005339596 -410.40626 0 Loop time of 0.273694 on 1 procs for 466 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406231568 -410.406256407 -410.406256407 Force two-norm initial, final = 0.170159 4.25646e-06 Force max component initial, final = 0.159745 3.36988e-06 Final line search alpha, max atom move = 1 3.36988e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23117 | 0.23117 | 0.23117 | 0.0 | 84.46 Neigh | 0.0028994 | 0.0028994 | 0.0028994 | 0.0 | 1.06 Comm | 0.0093827 | 0.0093827 | 0.0093827 | 0.0 | 3.43 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.15 Other | | 0.02977 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510219 -410.38872 -410.38872 7.2171956 -2.4913463 -70.606106 94.749039 -410.38872 0 510300 -410.38885 -410.38885 -3.1711827 -4.4106706 -2.8381149 -2.2647626 -410.38885 0 510400 -410.38885 -410.38885 -1.4809413 -1.9275388 -2.2153543 -0.29993069 -410.38885 0 510500 -410.38886 -410.38886 -0.56334589 -1.0824038 -0.41112913 -0.19650469 -410.38886 0 510600 -410.38886 -410.38886 0.041924224 0.039213128 -0.27116234 0.35772188 -410.38886 0 510700 -410.38886 -410.38886 0.0011432901 0.0024725648 -0.0010924033 0.002049709 -410.38886 0 510778 -410.38886 -410.38886 4.1499314e-05 -0.00040555063 -0.00026605462 0.00079610319 -410.38886 0 Loop time of 0.362921 on 1 procs for 559 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388724907 -410.388855376 -410.388855376 Force two-norm initial, final = 0.113765 8.35794e-07 Force max component initial, final = 0.081059 6.81046e-07 Final line search alpha, max atom move = 1 6.81046e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30472 | 0.30472 | 0.30472 | 0.0 | 83.96 Neigh | 0.0041218 | 0.0041218 | 0.0041218 | 0.0 | 1.14 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 3.46 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.15 Other | | 0.04088 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510778 -410.34719 -410.34719 79.736183 -83.259477 -32.269524 354.73755 -410.34719 0 510800 -410.34802 -410.34802 -7.9040905 -8.58308 -0.17683113 -14.95236 -410.34802 0 510900 -410.34809 -410.34809 2.9955931 1.3925654 -0.095520521 7.6897344 -410.34809 0 511000 -410.34809 -410.34809 0.096769762 -0.78384187 0.23921076 0.8349404 -410.34809 0 511100 -410.34809 -410.34809 0.060107066 -0.15838265 -0.08329989 0.42200373 -410.34809 0 511200 -410.34809 -410.34809 -0.044140889 -0.37958219 0.21671256 0.030446964 -410.34809 0 511300 -410.34809 -410.34809 -0.014879159 -0.0050761315 -0.024737065 -0.014824281 -410.34809 0 511400 -410.34809 -410.34809 -1.6305153e-05 -2.7529654e-05 1.8694286e-05 -4.008009e-05 -410.34809 0 511444 -410.34809 -410.34809 -1.4154091e-05 -5.3526758e-06 -1.16375e-05 -2.5472098e-05 -410.34809 0 Loop time of 0.415809 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347187312 -410.348092028 -410.348092028 Force two-norm initial, final = 0.336862 3.37271e-08 Force max component initial, final = 0.303485 2.17895e-08 Final line search alpha, max atom move = 1 2.17895e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34234 | 0.34234 | 0.34234 | 0.0 | 82.33 Neigh | 0.013252 | 0.013252 | 0.013252 | 0.0 | 3.19 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 3.53 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.16 Other | | 0.04477 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511444 -410.28615 -410.28615 184.1244 -138.0642 20.297716 670.13969 -410.28615 0 511500 -410.28833 -410.28833 3.3634545 12.485197 71.690915 -74.085749 -410.28833 0 511600 -410.28837 -410.28837 -0.3119434 -0.30110047 0.32215706 -0.95688678 -410.28837 0 511700 -410.28837 -410.28837 1.1101548 0.56547553 1.6577059 1.107283 -410.28837 0 511800 -410.28837 -410.28837 -0.13242909 1.0806777 -2.2098992 0.73193427 -410.28837 0 511900 -410.28837 -410.28837 -0.0489845 0.14565574 -0.26589001 -0.026719232 -410.28837 0 511983 -410.28837 -410.28837 -0.0012106885 0.0048039487 -0.0029515884 -0.0054844258 -410.28837 0 Loop time of 0.354932 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286154669 -410.288373071 -410.288373071 Force two-norm initial, final = 0.615481 6.76771e-06 Force max component initial, final = 0.573356 4.69156e-06 Final line search alpha, max atom move = 1 4.69156e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28593 | 0.28593 | 0.28593 | 0.0 | 80.56 Neigh | 0.017422 | 0.017422 | 0.017422 | 0.0 | 4.91 Comm | 0.012832 | 0.012832 | 0.012832 | 0.0 | 3.62 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.15 Other | | 0.03812 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511983 -410.21263 -410.21263 202.69101 -220.37154 14.585088 813.85948 -410.21263 0 512000 -410.21543 -410.21543 -10.572165 -23.837371 19.568627 -27.44775 -410.21543 0 512100 -410.21579 -410.21579 11.572419 8.2476832 11.983304 14.48627 -410.21579 0 512200 -410.21579 -410.21579 0.38761689 0.71043246 0.14254955 0.30986866 -410.21579 0 512300 -410.2158 -410.2158 0.20242467 0.21623781 -0.065472014 0.45650822 -410.2158 0 512400 -410.2158 -410.2158 0.00091230132 0.022622795 -0.016094057 -0.0037918341 -410.2158 0 512500 -410.2158 -410.2158 0.0031630869 0.0022810572 -0.0082917317 0.015499935 -410.2158 0 512600 -410.2158 -410.2158 0.00030913835 0.00099489865 0.00095660137 -0.001024085 -410.2158 0 512700 -410.2158 -410.2158 -1.1478711e-08 1.1756026e-08 2.4880292e-08 -7.1072451e-08 -410.2158 0 512749 -410.2158 -410.2158 4.2048467e-09 2.561779e-09 1.0815478e-08 -7.6271664e-10 -410.2158 0 Loop time of 0.479607 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212634284 -410.215795118 -410.215795118 Force two-norm initial, final = 0.756174 1.46705e-11 Force max component initial, final = 0.696425 9.2562e-12 Final line search alpha, max atom move = 1 9.2562e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38411 | 0.38411 | 0.38411 | 0.0 | 80.09 Neigh | 0.027693 | 0.027693 | 0.027693 | 0.0 | 5.77 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 3.66 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.14 Other | | 0.04949 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512749 -410.13414 -410.13414 204.82665 -275.29173 3.4107961 886.36089 -410.13414 0 512800 -410.13762 -410.13762 8.420799 21.231922 -0.7330915 4.7635668 -410.13762 0 512900 -410.13776 -410.13776 1.6481463 3.325486 4.4684323 -2.8494795 -410.13776 0 513000 -410.13776 -410.13776 -0.580703 -0.50401743 -0.62952258 -0.60856898 -410.13776 0 513100 -410.13776 -410.13776 -0.096677118 0.10110278 -0.17402874 -0.21710539 -410.13776 0 513112 -410.13776 -410.13776 -0.068637164 -0.058822083 -0.070488884 -0.076600526 -410.13776 0 Loop time of 0.222097 on 1 procs for 363 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.134141973 -410.137761088 -410.137761088 Force two-norm initial, final = 0.830625 0.000118761 Force max component initial, final = 0.75861 6.55451e-05 Final line search alpha, max atom move = 1 6.55451e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17725 | 0.17725 | 0.17725 | 0.0 | 79.81 Neigh | 0.014222 | 0.014222 | 0.014222 | 0.0 | 6.40 Comm | 0.0080709 | 0.0080709 | 0.0080709 | 0.0 | 3.63 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.15 Other | | 0.02216 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513112 -410.1 -410.1 138.09226 42.518287 -63.809776 435.56826 -410.1 0 513200 -410.10085 -410.10085 -3.7601145 -18.980731 2.7869811 4.9134068 -410.10085 0 513300 -410.10086 -410.10086 -0.95939688 0.054293697 0.30561952 -3.2381038 -410.10086 0 513400 -410.10086 -410.10086 0.35677469 0.29317406 1.3222437 -0.54509367 -410.10086 0 513500 -410.10086 -410.10086 -0.93174482 -1.4462327 -0.58899269 -0.76000906 -410.10086 0 513559 -410.10086 -410.10086 0.020917923 0.007399727 0.030758557 0.024595486 -410.10086 0 Loop time of 0.296184 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.099996076 -410.100856011 -410.100856011 Force two-norm initial, final = 0.39619 5.79645e-05 Force max component initial, final = 0.372859 2.63351e-05 Final line search alpha, max atom move = 1 2.63351e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23762 | 0.23762 | 0.23762 | 0.0 | 80.23 Neigh | 0.016025 | 0.016025 | 0.016025 | 0.0 | 5.41 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 3.65 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.15 Other | | 0.03122 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513559 -410.01527 -410.01527 247.17422 -248.44503 23.334684 966.633 -410.01527 0 513600 -410.01927 -410.01927 -5.3209339 7.8277603 95.227517 -119.01808 -410.01927 0 513700 -410.01941 -410.01941 -0.60442078 2.9782049 2.6291998 -7.4206671 -410.01941 0 513800 -410.01941 -410.01941 -1.1796927 -2.1643973 -0.80238136 -0.57229947 -410.01941 0 513900 -410.01941 -410.01941 -0.29890403 -0.34135857 -0.44502282 -0.11033071 -410.01941 0 514000 -410.01941 -410.01941 -0.046756192 -0.042123858 -0.074185913 -0.023958804 -410.01941 0 514100 -410.01941 -410.01941 -1.9322157e-05 -1.0342311e-05 -3.5979529e-05 -1.1644632e-05 -410.01941 0 514200 -410.01941 -410.01941 -7.025225e-08 2.561242e-07 -5.2782457e-09 -4.6160271e-07 -410.01941 0 514249 -410.01941 -410.01941 -1.4136397e-07 -4.3009996e-07 2.0462743e-08 -1.4454676e-08 -410.01941 0 Loop time of 0.444249 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015271226 -410.019408522 -410.019408522 Force two-norm initial, final = 0.893418 3.70663e-10 Force max component initial, final = 0.827566 3.68393e-10 Final line search alpha, max atom move = 1 3.68393e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35487 | 0.35487 | 0.35487 | 0.0 | 79.88 Neigh | 0.026975 | 0.026975 | 0.026975 | 0.0 | 6.07 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 3.64 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.14 Other | | 0.04551 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514249 -409.94021 -409.94021 273.36604 -181.00658 64.539351 936.56534 -409.94021 0 514300 -409.94393 -409.94393 6.2394629 5.7039535 15.803887 -2.789452 -409.94393 0 514400 -409.94401 -409.94401 3.7760636 2.8765619 7.3214531 1.1301757 -409.94401 0 514500 -409.94402 -409.94402 -0.016250873 -0.57346301 0.82355882 -0.29884843 -409.94402 0 514600 -409.94402 -409.94402 0.028148679 0.021055151 0.018503125 0.044887761 -409.94402 0 514700 -409.94402 -409.94402 5.640672e-05 -0.00015618406 0.00025548361 6.9920613e-05 -409.94402 0 514800 -409.94402 -409.94402 1.7035602e-06 1.8817322e-06 1.9077835e-06 1.3211649e-06 -409.94402 0 514900 -409.94402 -409.94402 1.2515453e-08 3.3156547e-08 3.0143368e-08 -2.5753557e-08 -409.94402 0 515000 -409.94402 -409.94402 1.6660944e-09 3.110955e-09 3.1511168e-09 -1.2637887e-09 -409.94402 0 515019 -409.94402 -409.94402 3.0514442e-09 2.6050496e-09 1.4135705e-09 5.1357126e-09 -409.94402 0 Loop time of 0.507849 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940205936 -409.94401519 -409.94401519 Force two-norm initial, final = 0.855781 5.33418e-12 Force max component initial, final = 0.802008 4.39726e-12 Final line search alpha, max atom move = 1 4.39726e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40856 | 0.40856 | 0.40856 | 0.0 | 80.45 Neigh | 0.027269 | 0.027269 | 0.027269 | 0.0 | 5.37 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 3.59 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.14 Other | | 0.05291 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515019 -409.87528 -409.87528 240.14254 -167.24668 59.247476 828.42682 -409.87528 0 515100 -409.87839 -409.87839 -48.497399 -2.8185442 -113.50763 -29.16602 -409.87839 0 515200 -409.87844 -409.87844 0.10618728 -1.0177091 -1.4136296 2.7499005 -409.87844 0 515300 -409.87844 -409.87844 0.0056869903 0.026052949 0.038871815 -0.047863793 -409.87844 0 515341 -409.87844 -409.87844 -0.048264688 -0.056884891 -0.052613145 -0.035296027 -409.87844 0 Loop time of 0.222078 on 1 procs for 322 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875275234 -409.878437757 -409.878437757 Force two-norm initial, final = 0.758137 7.34181e-05 Force max component initial, final = 0.709586 4.87454e-05 Final line search alpha, max atom move = 1 4.87454e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16792 | 0.16792 | 0.16792 | 0.0 | 75.61 Neigh | 0.023279 | 0.023279 | 0.023279 | 0.0 | 10.48 Comm | 0.0084183 | 0.0084183 | 0.0084183 | 0.0 | 3.79 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.12 Other | | 0.02214 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515341 -409.82178 -409.82178 179.09084 -173.8517 39.609332 671.51489 -409.82178 0 515400 -409.82401 -409.82401 -3.4314014 -5.6688632 -3.9703698 -0.65497114 -409.82401 0 515500 -409.82407 -409.82407 -3.8670689 -3.8046388 -4.6365224 -3.1600455 -409.82407 0 515600 -409.82407 -409.82407 -1.5033129 -0.98448082 -0.71958137 -2.8058764 -409.82407 0 515700 -409.82407 -409.82407 1.0801897 1.0297313 1.2274819 0.98335603 -409.82407 0 515800 -409.82407 -409.82407 -0.14957569 -0.73302102 -0.078567138 0.36286108 -409.82407 0 515900 -409.82407 -409.82407 -0.033040563 0.03329364 -0.11400929 -0.01840604 -409.82407 0 516000 -409.82407 -409.82407 -0.034121293 -0.035593105 -0.0010331751 -0.065737599 -409.82407 0 516100 -409.82407 -409.82407 -0.0010049032 -0.00094722031 -0.0010452458 -0.0010222434 -409.82407 0 516200 -409.82407 -409.82407 -2.5549557e-08 -1.2270545e-07 9.5694836e-08 -4.9638053e-08 -409.82407 0 516252 -409.82407 -409.82407 -7.1880233e-10 -3.9764624e-11 2.5165396e-09 -4.633182e-09 -409.82407 0 Loop time of 0.591047 on 1 procs for 911 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.821784136 -409.824074716 -409.824074716 Force two-norm initial, final = 0.621466 8.73543e-12 Force max component initial, final = 0.575338 3.96917e-12 Final line search alpha, max atom move = 1 3.96917e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47943 | 0.47943 | 0.47943 | 0.0 | 81.12 Neigh | 0.027331 | 0.027331 | 0.027331 | 0.0 | 4.62 Comm | 0.021087 | 0.021087 | 0.021087 | 0.0 | 3.57 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.15 Other | | 0.06218 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516252 -409.78035 -409.78035 145.12291 -131.63554 33.723694 533.28059 -409.78035 0 516300 -409.78153 -409.78153 -5.3496965 -9.5045529 -3.2193976 -3.3251389 -409.78153 0 516400 -409.78159 -409.78159 0.16734578 0.15725344 1.5730311 -1.2282472 -409.78159 0 516500 -409.78159 -409.78159 0.068061551 0.074331048 0.43785532 -0.30800172 -409.78159 0 516600 -409.78159 -409.78159 0.053611544 0.27996011 -0.099667974 -0.0194575 -409.78159 0 516700 -409.78159 -409.78159 -0.0039686162 0.0063707823 -0.019676365 0.0013997338 -409.78159 0 516800 -409.78159 -409.78159 0.00013597083 -0.0024558511 0.0022314138 0.00063234981 -409.78159 0 516900 -409.78159 -409.78159 -5.6991824e-06 6.9797496e-07 -1.1523305e-05 -6.2722174e-06 -409.78159 0 517000 -409.78159 -409.78159 -7.5065119e-08 2.2191456e-07 -4.2460787e-07 -2.2502048e-08 -409.78159 0 517056 -409.78159 -409.78159 8.856905e-09 3.4608137e-08 5.6353941e-09 -1.3672816e-08 -409.78159 0 Loop time of 0.510584 on 1 procs for 804 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.780345553 -409.781588959 -409.781588959 Force two-norm initial, final = 0.491806 3.44416e-11 Force max component initial, final = 0.457003 2.96653e-11 Final line search alpha, max atom move = 1 2.96653e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42125 | 0.42125 | 0.42125 | 0.0 | 82.50 Neigh | 0.015042 | 0.015042 | 0.015042 | 0.0 | 2.95 Comm | 0.018454 | 0.018454 | 0.018454 | 0.0 | 3.61 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.15 Other | | 0.05492 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517056 -409.75057 -409.75057 104.21179 -88.521845 23.728743 377.42847 -409.75057 0 517100 -409.75118 -409.75118 -20.634336 -10.413763 -34.91019 -16.579056 -409.75118 0 517200 -409.7512 -409.7512 0.96281528 -1.6742473 1.7260975 2.8365957 -409.7512 0 517300 -409.7512 -409.7512 1.3829451 1.8701788 0.81167481 1.4669816 -409.7512 0 517400 -409.7512 -409.7512 -0.11096884 -0.37173009 0.027026806 0.011796763 -409.7512 0 517500 -409.7512 -409.7512 0.00070135206 0.0004678043 0.0015220626 0.00011418932 -409.7512 0 517600 -409.7512 -409.7512 -0.00013320328 -0.00036763342 -0.00035673034 0.00032475391 -409.7512 0 517700 -409.7512 -409.7512 1.1376259e-06 1.269138e-06 1.2015372e-06 9.422027e-07 -409.7512 0 517800 -409.7512 -409.7512 5.6396777e-08 5.653411e-08 6.2322353e-08 5.0333869e-08 -409.7512 0 517900 -409.7512 -409.7512 -9.215207e-10 4.9464571e-09 3.4175298e-10 -8.0527722e-09 -409.7512 0 517942 -409.7512 -409.7512 -4.6209413e-09 -1.1290137e-08 8.955178e-09 -1.1527865e-08 -409.7512 0 Loop time of 0.567149 on 1 procs for 886 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.750570535 -409.751200579 -409.751200579 Force two-norm initial, final = 0.347219 1.61344e-11 Force max component initial, final = 0.323492 9.87999e-12 Final line search alpha, max atom move = 1 9.87999e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46907 | 0.46907 | 0.46907 | 0.0 | 82.71 Neigh | 0.015591 | 0.015591 | 0.015591 | 0.0 | 2.75 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 3.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.15 Other | | 0.06149 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517942 -409.73343 -409.73343 83.33156 6.8193052 13.431526 229.74385 -409.73343 0 518000 -409.73366 -409.73366 -7.5182342 10.111833 -16.220723 -16.445812 -409.73366 0 518100 -409.73367 -409.73367 0.86439446 1.8469059 0.1082675 0.63800999 -409.73367 0 518200 -409.73367 -409.73367 0.63800188 -0.027428353 0.97504158 0.96639243 -409.73367 0 518300 -409.73367 -409.73367 -0.032121543 0.071563831 0.11274944 -0.2806779 -409.73367 0 518400 -409.73367 -409.73367 -0.0033415312 0.0084309966 -0.044765621 0.026310031 -409.73367 0 518452 -409.73367 -409.73367 0.00038714329 0.0035007013 -0.0019255842 -0.00041368729 -409.73367 0 Loop time of 0.327005 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.733432089 -409.73366812 -409.73366812 Force two-norm initial, final = 0.206345 5.23259e-06 Force max component initial, final = 0.196933 3.001e-06 Final line search alpha, max atom move = 1 3.001e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27073 | 0.27073 | 0.27073 | 0.0 | 82.79 Neigh | 0.0084422 | 0.0084422 | 0.0084422 | 0.0 | 2.58 Comm | 0.01142 | 0.01142 | 0.01142 | 0.0 | 3.49 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.15 Other | | 0.03585 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518452 -409.72989 -409.72989 35.316548 41.0648 2.3125274 62.572317 -409.72989 0 518500 -409.72992 -409.72992 -0.24706551 -0.72907844 -0.8704743 0.85835619 -409.72992 0 518600 -409.72992 -409.72992 0.065452371 0.95583017 -0.6551148 -0.10435825 -409.72992 0 518700 -409.72992 -409.72992 -0.0032607265 -0.017773816 -0.023871533 0.031863169 -409.72992 0 518800 -409.72992 -409.72992 -0.012731594 0.011043478 -0.061230899 0.011992638 -409.72992 0 518900 -409.72992 -409.72992 0.00013431773 0.00011488847 0.00017139827 0.00011666647 -409.72992 0 519000 -409.72992 -409.72992 5.1412362e-06 3.9559286e-06 2.0061618e-06 9.461618e-06 -409.72992 0 519100 -409.72992 -409.72992 -1.6241195e-09 5.7432572e-09 -4.9408786e-09 -5.6747371e-09 -409.72992 0 519179 -409.72992 -409.72992 -1.0151656e-09 -4.2983249e-09 1.7649464e-09 -5.1211815e-10 -409.72992 0 Loop time of 0.454455 on 1 procs for 727 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.729890271 -409.729924519 -409.729924519 Force two-norm initial, final = 0.0680976 4.22766e-12 Force max component initial, final = 0.0536406 3.68479e-12 Final line search alpha, max atom move = 1 3.68479e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38405 | 0.38405 | 0.38405 | 0.0 | 84.51 Neigh | 0.0046113 | 0.0046113 | 0.0046113 | 0.0 | 1.01 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 3.40 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.15 Other | | 0.04951 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519179 -409.73912 -409.73912 -53.427428 -20.064982 -10.491174 -129.72613 -409.73912 0 519200 -409.7392 -409.7392 -1.2544348 4.9272146 1.195904 -9.886423 -409.7392 0 519300 -409.73921 -409.73921 2.5427302 4.6311078 0.87074162 2.1263412 -409.73921 0 519400 -409.73921 -409.73921 1.8178286 2.1649728 2.6938647 0.59464842 -409.73921 0 519500 -409.73921 -409.73921 0.38746721 0.96818544 -0.027739545 0.22195575 -409.73921 0 519600 -409.73921 -409.73921 -0.34648374 -0.37466053 -0.10498485 -0.55980583 -409.73921 0 519700 -409.73921 -409.73921 -0.36994572 -0.80192072 0.56780498 -0.87572141 -409.73921 0 519800 -409.73921 -409.73921 -0.10018158 0.01368979 0.080588038 -0.39482257 -409.73921 0 519862 -409.73921 -409.73921 -0.036899402 -0.036267695 -0.054663962 -0.019766549 -409.73921 0 Loop time of 0.42693 on 1 procs for 683 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739117934 -409.739208515 -409.739208515 Force two-norm initial, final = 0.118672 6.12453e-05 Force max component initial, final = 0.111212 4.68599e-05 Final line search alpha, max atom move = 1 4.68599e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36058 | 0.36058 | 0.36058 | 0.0 | 84.46 Neigh | 0.0041304 | 0.0041304 | 0.0041304 | 0.0 | 0.97 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 3.42 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.15 Other | | 0.04689 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519862 -409.76195 -409.76195 -99.426726 13.035899 -21.039948 -290.27613 -409.76195 0 519900 -409.76231 -409.76231 -21.383065 -15.901137 -14.74614 -33.501918 -409.76231 0 520000 -409.76233 -409.76233 0.10890325 0.31122008 -0.09929559 0.11478527 -409.76233 0 520100 -409.76233 -409.76233 0.0092092001 0.024590746 -0.027378991 0.030415845 -409.76233 0 520200 -409.76233 -409.76233 -0.013087242 -0.015653971 -0.012697025 -0.01091073 -409.76233 0 520300 -409.76233 -409.76233 -0.00032223663 -0.00036809904 -0.00020986911 -0.00038874175 -409.76233 0 520400 -409.76233 -409.76233 -6.0195616e-07 -7.8233146e-07 -1.6371767e-07 -8.5981935e-07 -409.76233 0 520500 -409.76233 -409.76233 -1.0327888e-08 -1.5601861e-09 -2.1996318e-08 -7.4271595e-09 -409.76233 0 520600 -409.76233 -409.76233 -2.5131106e-10 1.905061e-10 1.7580508e-10 -1.1202443e-09 -409.76233 0 520650 -409.76233 -409.76233 2.0178754e-09 3.9490369e-10 3.0579819e-09 2.6007406e-09 -409.76233 0 Loop time of 0.473298 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761945779 -409.762326866 -409.762326866 Force two-norm initial, final = 0.260724 3.62941e-12 Force max component initial, final = 0.248836 2.62116e-12 Final line search alpha, max atom move = 1 2.62116e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39807 | 0.39807 | 0.39807 | 0.0 | 84.11 Neigh | 0.0084345 | 0.0084345 | 0.0084345 | 0.0 | 1.78 Comm | 0.016164 | 0.016164 | 0.016164 | 0.0 | 3.42 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.14 Other | | 0.04983 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520650 -409.79696 -409.79696 -116.61348 105.70854 -30.41319 -425.13578 -409.79696 0 520700 -409.79776 -409.79776 -3.404631 -14.565383 9.7233253 -5.3718351 -409.79776 0 520800 -409.79779 -409.79779 0.39014111 0.50187265 0.46157781 0.20697286 -409.79779 0 520900 -409.79779 -409.79779 -0.23210603 -0.26442365 0.47350712 -0.90540157 -409.79779 0 521000 -409.79779 -409.79779 -0.5402455 -0.25008689 -0.87801816 -0.49263144 -409.79779 0 521100 -409.79779 -409.79779 0.0031283908 0.050084123 -0.089721175 0.049022224 -409.79779 0 521200 -409.79779 -409.79779 0.0044180839 0.0038214055 0.0040792275 0.0053536186 -409.79779 0 521300 -409.79779 -409.79779 0.0076665827 0.0066336898 0.010085822 0.0062802363 -409.79779 0 521339 -409.79779 -409.79779 0.00020216246 0.00057314824 0.0001620404 -0.00012870125 -409.79779 0 Loop time of 0.450861 on 1 procs for 689 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.796957486 -409.797789889 -409.797789889 Force two-norm initial, final = 0.392163 1.10448e-06 Force max component initial, final = 0.364407 4.91175e-07 Final line search alpha, max atom move = 1 4.91175e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36477 | 0.36477 | 0.36477 | 0.0 | 80.91 Neigh | 0.022118 | 0.022118 | 0.022118 | 0.0 | 4.91 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 3.59 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.14 Other | | 0.04701 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521339 -409.84357 -409.84357 -152.91639 142.7807 -38.84037 -562.68949 -409.84357 0 521400 -409.84503 -409.84503 50.52007 70.715402 54.378629 26.466178 -409.84503 0 521500 -409.84505 -409.84505 -0.53466431 -0.18406192 -0.23677338 -1.1831576 -409.84505 0 521600 -409.84505 -409.84505 0.0079638468 -0.062920597 0.0075698958 0.079242242 -409.84505 0 521700 -409.84505 -409.84505 0.18249617 0.16649696 0.17544892 0.20554264 -409.84505 0 521741 -409.84505 -409.84505 0.04474545 0.0092923294 0.073905234 0.051038786 -409.84505 0 Loop time of 0.269969 on 1 procs for 402 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.84357401 -409.845050801 -409.845050801 Force two-norm initial, final = 0.51962 7.77119e-05 Force max component initial, final = 0.482251 6.33317e-05 Final line search alpha, max atom move = 1 6.33317e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21709 | 0.21709 | 0.21709 | 0.0 | 80.41 Neigh | 0.014792 | 0.014792 | 0.014792 | 0.0 | 5.48 Comm | 0.0095823 | 0.0095823 | 0.0095823 | 0.0 | 3.55 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.14 Other | | 0.02805 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521741 -409.90093 -409.90093 -184.61661 174.30533 -44.804152 -683.35101 -409.90093 0 521800 -409.90309 -409.90309 -3.0956251 -5.1843705 0.31550818 -4.4180129 -409.90309 0 521900 -409.90314 -409.90314 -0.86586305 0.54636115 1.8038389 -4.9477892 -409.90314 0 522000 -409.90314 -409.90314 -0.33550595 -0.5397109 0.087223419 -0.55403037 -409.90314 0 522100 -409.90314 -409.90314 0.00035048542 3.1926973e-05 0.00088443044 0.00013509883 -409.90314 0 522200 -409.90314 -409.90314 2.1597854e-08 -4.8448782e-07 -3.8154133e-07 9.3082272e-07 -409.90314 0 522300 -409.90314 -409.90314 -6.9107858e-09 -3.1095875e-09 -1.0465358e-08 -7.1574122e-09 -409.90314 0 522335 -409.90314 -409.90314 -8.8760935e-09 -8.1373117e-09 -7.8505914e-09 -1.0640377e-08 -409.90314 0 Loop time of 0.383751 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90092558 -409.903141916 -409.903141916 Force two-norm initial, final = 0.631332 1.33783e-11 Force max component initial, final = 0.585567 9.11879e-12 Final line search alpha, max atom move = 1 9.11879e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30979 | 0.30979 | 0.30979 | 0.0 | 80.73 Neigh | 0.020044 | 0.020044 | 0.020044 | 0.0 | 5.22 Comm | 0.013619 | 0.013619 | 0.013619 | 0.0 | 3.55 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.15 Other | | 0.03963 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522335 -409.96796 -409.96796 -233.8962 154.39306 -59.998096 -796.08355 -409.96796 0 522400 -409.97098 -409.97098 -13.162517 6.8912131 -22.428566 -23.950199 -409.97098 0 522500 -409.97103 -409.97103 0.34462907 0.42291302 0.63764021 -0.026666032 -409.97103 0 522600 -409.97103 -409.97103 0.060345439 1.3210734 -1.5694526 0.42941558 -409.97103 0 522700 -409.97103 -409.97103 -0.24706979 -0.13965421 -0.30426739 -0.29728778 -409.97103 0 522800 -409.97103 -409.97103 -0.010355333 -0.012453919 0.013163592 -0.031775673 -409.97103 0 522900 -409.97103 -409.97103 4.5299325e-05 0.014031347 -0.0051138776 -0.0087815716 -409.97103 0 523000 -409.97103 -409.97103 0.00057274341 0.002847908 -0.0010798516 -4.9826207e-05 -409.97103 0 523004 -409.97103 -409.97103 -0.0030860822 0.0046324146 -0.0020636788 -0.011826982 -409.97103 0 Loop time of 0.443411 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.967958069 -409.971025723 -409.971025723 Force two-norm initial, final = 0.727653 1.1492e-05 Force max component initial, final = 0.682034 1.01338e-05 Final line search alpha, max atom move = 1 1.01338e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35108 | 0.35108 | 0.35108 | 0.0 | 79.18 Neigh | 0.03026 | 0.03026 | 0.03026 | 0.0 | 6.82 Comm | 0.016204 | 0.016204 | 0.016204 | 0.0 | 3.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.14 Other | | 0.04511 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523004 -410.04456 -410.04456 -281.17131 153.00022 -31.777402 -964.73673 -410.04456 0 523100 -410.04872 -410.04872 -51.560196 -7.6429392 -52.889617 -94.148031 -410.04872 0 523200 -410.04875 -410.04875 -2.555335 -3.6421469 -0.49436006 -3.5294979 -410.04875 0 523300 -410.04875 -410.04875 2.820412 2.1186449 1.4268318 4.9157592 -410.04875 0 523400 -410.04875 -410.04875 -0.064660137 -0.38099197 0.15582299 0.031188573 -410.04875 0 523500 -410.04875 -410.04875 -0.27574552 -0.25392173 -0.17469365 -0.39862118 -410.04875 0 523600 -410.04875 -410.04875 0.0082152235 0.0056423475 0.0069452817 0.012058041 -410.04875 0 523700 -410.04875 -410.04875 -0.00049833747 -0.00070474065 -0.0007599186 -3.0353156e-05 -410.04875 0 523800 -410.04875 -410.04875 -5.2918816e-07 -3.981587e-07 -5.0530826e-07 -6.840975e-07 -410.04875 0 523881 -410.04875 -410.04875 -2.3140943e-08 -3.2680098e-08 -1.8091749e-08 -1.8650982e-08 -410.04875 0 Loop time of 0.547407 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044557028 -410.048747656 -410.048747656 Force two-norm initial, final = 0.869665 3.65624e-11 Force max component initial, final = 0.826329 2.79782e-11 Final line search alpha, max atom move = 1 2.79782e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44471 | 0.44471 | 0.44471 | 0.0 | 81.24 Neigh | 0.026968 | 0.026968 | 0.026968 | 0.0 | 4.93 Comm | 0.019235 | 0.019235 | 0.019235 | 0.0 | 3.51 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.14 Other | | 0.05558 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523881 -410.12819 -410.12819 -248.59421 219.45156 17.364322 -982.59851 -410.12819 0 523900 -410.13195 -410.13195 -0.65757639 -26.707772 46.799905 -22.064862 -410.13195 0 524000 -410.13251 -410.13251 -3.4379782 1.1153055 -5.8463193 -5.5829208 -410.13251 0 524100 -410.13252 -410.13252 -0.099633521 1.0052696 1.0037526 -2.3079227 -410.13252 0 524200 -410.13252 -410.13252 -1.039063 -0.51783259 -1.5144498 -1.0849068 -410.13252 0 524300 -410.13252 -410.13252 -0.0031721405 0.0046286565 -0.02592884 0.011783762 -410.13252 0 524400 -410.13252 -410.13252 -0.0053796168 -0.012468856 -0.00066332233 -0.0030066721 -410.13252 0 524500 -410.13252 -410.13252 -0.00040660305 0.002003277 -0.0010937458 -0.0021293403 -410.13252 0 524600 -410.13252 -410.13252 -2.7471785e-06 -2.1407756e-06 -3.0252756e-06 -3.0754845e-06 -410.13252 0 524700 -410.13252 -410.13252 -6.4864342e-09 1.0711241e-08 -1.8695123e-08 -1.1475421e-08 -410.13252 0 524800 -410.13252 -410.13252 -3.7155173e-09 -3.6759394e-09 -4.386647e-09 -3.0839654e-09 -410.13252 0 524859 -410.13252 -410.13252 -3.7457893e-08 -3.0494602e-08 -3.9864292e-08 -4.2014786e-08 -410.13252 0 Loop time of 0.639325 on 1 procs for 978 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.128188275 -410.132518377 -410.132518377 Force two-norm initial, final = 0.895383 5.65887e-11 Force max component initial, final = 0.84138 3.59849e-11 Final line search alpha, max atom move = 1 3.59849e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52528 | 0.52528 | 0.52528 | 0.0 | 82.16 Neigh | 0.022352 | 0.022352 | 0.022352 | 0.0 | 3.50 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 3.46 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.14 Other | | 0.06852 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524859 -410.21196 -410.21196 -248.67919 182.87766 -35.024331 -893.89091 -410.21196 0 524900 -410.21582 -410.21582 -11.042829 1.4647823 -36.787011 2.1937402 -410.21582 0 525000 -410.21598 -410.21598 3.9553635 4.7741501 6.0394289 1.0525115 -410.21598 0 525100 -410.21598 -410.21598 1.9605112 4.1714888 1.8231224 -0.11307758 -410.21598 0 525200 -410.21598 -410.21598 0.92491206 2.7409387 0.016662728 0.017134811 -410.21598 0 525300 -410.21598 -410.21598 0.0014483186 0.07103954 0.039354458 -0.10604904 -410.21598 0 525400 -410.21598 -410.21598 0.00014141313 0.00031028485 -0.0019906701 0.0021046246 -410.21598 0 525500 -410.21598 -410.21598 -1.6733801e-06 0.00012703685 -0.00013729376 5.2367686e-06 -410.21598 0 525600 -410.21598 -410.21598 -2.1492707e-06 -1.1694049e-08 -1.8919349e-07 -6.2469246e-06 -410.21598 0 525700 -410.21598 -410.21598 9.2894651e-11 -1.3210255e-08 2.4553966e-08 -1.1065027e-08 -410.21598 0 525800 -410.21598 -410.21598 -3.1253588e-09 -2.7716381e-09 -3.2561286e-09 -3.3483098e-09 -410.21598 0 525900 -410.21598 -410.21598 -3.5010803e-09 -1.5139526e-09 -9.2436015e-09 2.5431309e-10 -410.21598 0 525909 -410.21598 -410.21598 2.738191e-09 6.2937626e-09 1.5533545e-09 3.6745599e-10 -410.21598 0 Loop time of 0.682199 on 1 procs for 1050 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21195605 -410.215983915 -410.215983915 Force two-norm initial, final = 0.817795 6.12736e-12 Force max component initial, final = 0.765234 5.38533e-12 Final line search alpha, max atom move = 1 5.38533e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5644 | 0.5644 | 0.5644 | 0.0 | 82.73 Neigh | 0.020495 | 0.020495 | 0.020495 | 0.0 | 3.00 Comm | 0.023516 | 0.023516 | 0.023516 | 0.0 | 3.45 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.15 Other | | 0.0726 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525909 -410.28933 -410.28933 -228.29218 145.85637 -12.458705 -818.2742 -410.28933 0 526000 -410.29273 -410.29273 -28.117847 -52.748502 -14.174248 -17.43079 -410.29273 0 526100 -410.29274 -410.29274 1.3481113 1.0236591 1.8685344 1.1521405 -410.29274 0 526200 -410.29274 -410.29274 1.7815696 1.2760419 2.0373886 2.0312782 -410.29274 0 526300 -410.29274 -410.29274 -0.057808597 -0.044201877 -0.060986126 -0.06823779 -410.29274 0 526400 -410.29274 -410.29274 -0.00087873291 0.046573801 0.01874575 -0.06795575 -410.29274 0 526407 -410.29274 -410.29274 0.010719938 -0.054728354 0.02256634 0.064321828 -410.29274 0 Loop time of 0.354909 on 1 procs for 498 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289325508 -410.292744789 -410.292744789 Force two-norm initial, final = 0.745286 7.65775e-05 Force max component initial, final = 0.700337 5.50623e-05 Final line search alpha, max atom move = 1 5.50623e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28127 | 0.28127 | 0.28127 | 0.0 | 79.25 Neigh | 0.023009 | 0.023009 | 0.023009 | 0.0 | 6.48 Comm | 0.012852 | 0.012852 | 0.012852 | 0.0 | 3.62 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.14 Other | | 0.03719 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526407 -410.3543 -410.3543 -142.64693 126.13511 20.228869 -574.30478 -410.3543 0 526500 -410.35636 -410.35636 10.068619 15.336845 3.419897 11.449114 -410.35636 0 526600 -410.35637 -410.35637 2.5733208 5.1046281 1.848949 0.76638523 -410.35637 0 526700 -410.35638 -410.35638 -0.94247135 -1.7467232 -1.4104234 0.3297326 -410.35638 0 526800 -410.35638 -410.35638 -0.13225749 -0.25053569 -0.033894236 -0.11234255 -410.35638 0 526900 -410.35638 -410.35638 -0.00021631537 -0.0028357406 0.0016210395 0.00056575499 -410.35638 0 527000 -410.35638 -410.35638 -8.4802044e-06 -5.2264892e-06 -9.9714147e-07 -1.9216983e-05 -410.35638 0 527100 -410.35638 -410.35638 1.2654344e-08 -4.1409145e-08 1.1142893e-07 -3.2056758e-08 -410.35638 0 527134 -410.35638 -410.35638 -4.286642e-07 -3.9444374e-07 -4.9249048e-07 -3.9905837e-07 -410.35638 0 Loop time of 0.454746 on 1 procs for 727 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354303355 -410.356377066 -410.356377066 Force two-norm initial, final = 0.53427 6.40067e-10 Force max component initial, final = 0.491431 4.21372e-10 Final line search alpha, max atom move = 1 4.21372e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36597 | 0.36597 | 0.36597 | 0.0 | 80.48 Neigh | 0.025853 | 0.025853 | 0.025853 | 0.0 | 5.69 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 3.58 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.14 Other | | 0.04586 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527134 -410.39993 -410.39993 -101.93266 51.335718 26.690472 -383.82418 -410.39993 0 527200 -410.4009 -410.4009 -3.9922449 -6.9234585 -1.8829905 -3.1702857 -410.4009 0 527300 -410.40091 -410.40091 -1.382281 -1.7734152 -1.0612823 -1.3121456 -410.40091 0 527400 -410.40091 -410.40091 -0.30865225 0.090005411 -0.46830613 -0.54765602 -410.40091 0 527500 -410.40091 -410.40091 -0.44304531 -0.63124547 -0.30941413 -0.38847632 -410.40091 0 527600 -410.40091 -410.40091 -0.0078926387 0.072148846 -0.084274955 -0.011551807 -410.40091 0 527636 -410.40091 -410.40091 -0.0019721482 -0.0032493844 -0.0031451251 0.00047806505 -410.40091 0 Loop time of 0.341559 on 1 procs for 502 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399931873 -410.400914303 -410.400914303 Force two-norm initial, final = 0.354993 1.05579e-05 Force max component initial, final = 0.328395 2.77957e-06 Final line search alpha, max atom move = 1 2.77957e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27786 | 0.27786 | 0.27786 | 0.0 | 81.35 Neigh | 0.015125 | 0.015125 | 0.015125 | 0.0 | 4.43 Comm | 0.012016 | 0.012016 | 0.012016 | 0.0 | 3.52 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.15 Other | | 0.03594 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527636 -410.42264 -410.42264 -108.92774 -94.715494 21.619877 -253.68761 -410.42264 0 527700 -410.42299 -410.42299 -19.651901 -10.853088 -23.087304 -25.015311 -410.42299 0 527800 -410.423 -410.423 -0.44601007 -0.43583844 -1.0214827 0.1192909 -410.423 0 527900 -410.423 -410.423 -0.025729361 -0.23070287 0.00087172892 0.15264306 -410.423 0 528000 -410.423 -410.423 -9.3716172e-05 -0.00040814083 -0.0010643777 0.0011913701 -410.423 0 528100 -410.423 -410.423 -1.4647589e-07 -3.8910436e-07 -2.0396302e-07 1.5363972e-07 -410.423 0 528200 -410.423 -410.423 8.497115e-09 5.7700787e-09 9.2845711e-09 1.0436695e-08 -410.423 0 528265 -410.423 -410.423 -9.9146271e-09 -9.1884641e-09 -1.2689175e-08 -7.8662424e-09 -410.423 0 Loop time of 0.447354 on 1 procs for 629 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422639915 -410.423000186 -410.423000186 Force two-norm initial, final = 0.243186 1.63892e-11 Force max component initial, final = 0.217031 1.08542e-11 Final line search alpha, max atom move = 1 1.08542e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35517 | 0.35517 | 0.35517 | 0.0 | 79.39 Neigh | 0.01795 | 0.01795 | 0.01795 | 0.0 | 4.01 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 3.43 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.14 Other | | 0.05814 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528265 -410.42079 -410.42079 -0.96667405 -153.62382 119.74812 30.975683 -410.42079 0 528300 -410.42083 -410.42083 -0.18937035 0.35435179 -0.35195301 -0.57050984 -410.42083 0 528400 -410.42084 -410.42084 -0.9290355 0.050887589 -1.5716127 -1.2663814 -410.42084 0 528500 -410.42084 -410.42084 0.0026945436 0.03796387 0.062594556 -0.092474794 -410.42084 0 528600 -410.42084 -410.42084 -0.004401117 -0.0056316032 -0.0030101899 -0.0045615578 -410.42084 0 528700 -410.42084 -410.42084 -6.3970033e-09 5.3804022e-09 -3.4174686e-09 -2.1153944e-08 -410.42084 0 528800 -410.42084 -410.42084 -3.2792818e-08 -5.4445971e-08 -2.2351927e-08 -2.1580556e-08 -410.42084 0 528900 -410.42084 -410.42084 3.9125262e-12 3.2324983e-11 -1.6563208e-09 1.6357334e-09 -410.42084 0 528980 -410.42084 -410.42084 -3.6522837e-09 -4.5256112e-09 -3.3514397e-09 -3.0798003e-09 -410.42084 0 Loop time of 0.483319 on 1 procs for 715 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420785194 -410.420835391 -410.420835391 Force two-norm initial, final = 0.170357 5.64989e-12 Force max component initial, final = 0.131413 3.87181e-12 Final line search alpha, max atom move = 1 3.87181e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40657 | 0.40657 | 0.40657 | 0.0 | 84.12 Neigh | 0.0056188 | 0.0056188 | 0.0056188 | 0.0 | 1.16 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 3.42 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.15 Other | | 0.0537 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528980 -410.39541 -410.39541 25.916685 -231.83 132.64253 176.93753 -410.39541 0 529000 -410.39569 -410.39569 20.132511 60.008277 -21.770512 22.159769 -410.39569 0 529100 -410.39571 -410.39571 -1.1208253 -2.4669538 -1.8917065 0.99618446 -410.39571 0 529200 -410.39571 -410.39571 0.015728455 -0.23093986 0.9292436 -0.65111837 -410.39571 0 529300 -410.39571 -410.39571 -0.53033393 -0.86210476 -0.17952637 -0.54937065 -410.39571 0 529400 -410.39571 -410.39571 -0.0074131128 -0.001736884 -0.008395245 -0.012107209 -410.39571 0 529500 -410.39571 -410.39571 -8.0825305e-05 -7.6306603e-05 -7.0643507e-05 -9.5525804e-05 -410.39571 0 529600 -410.39571 -410.39571 -3.6705142e-06 -3.6030769e-06 -3.0472745e-06 -4.3611912e-06 -410.39571 0 529700 -410.39571 -410.39571 1.0572862e-09 8.5010912e-09 -3.787801e-09 -1.5414316e-09 -410.39571 0 529800 -410.39571 -410.39571 4.6326133e-09 3.4751352e-09 7.0983296e-09 3.324375e-09 -410.39571 0 529829 -410.39571 -410.39571 -5.0698973e-09 -4.9770193e-09 -4.2763483e-09 -5.9563243e-09 -410.39571 0 Loop time of 0.552922 on 1 procs for 849 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.395407301 -410.395709515 -410.395709515 Force two-norm initial, final = 0.283629 7.69034e-12 Force max component initial, final = 0.198312 5.0948e-12 Final line search alpha, max atom move = 1 5.0948e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46389 | 0.46389 | 0.46389 | 0.0 | 83.90 Neigh | 0.0086179 | 0.0086179 | 0.0086179 | 0.0 | 1.56 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 3.59 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.14 Other | | 0.05962 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529829 -410.35174 -410.35174 90.802192 -280.09514 157.97095 394.53077 -410.35174 0 529900 -410.35287 -410.35287 -31.015565 -2.2981385 -79.069555 -11.679002 -410.35287 0 530000 -410.35289 -410.35289 -0.44551874 -1.6040603 -2.0559677 2.3234717 -410.35289 0 530100 -410.35289 -410.35289 0.79101543 0.62511861 1.9519699 -0.20404218 -410.35289 0 530200 -410.35289 -410.35289 -0.95276026 -1.9305179 -0.83000484 -0.097758012 -410.35289 0 530300 -410.35289 -410.35289 -0.091395402 0.017249598 -0.14436906 -0.14706675 -410.35289 0 530400 -410.35289 -410.35289 -0.00097556822 -0.0014830102 0.00083393582 -0.0022776302 -410.35289 0 530500 -410.35289 -410.35289 -2.0397426e-05 -2.7148801e-05 -7.7028484e-05 4.2985009e-05 -410.35289 0 530535 -410.35289 -410.35289 0.0010638548 0.0010602122 0.0010705655 0.0010607867 -410.35289 0 Loop time of 0.470935 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351739295 -410.352886993 -410.352886993 Force two-norm initial, final = 0.454484 1.58339e-06 Force max component initial, final = 0.337497 9.15777e-07 Final line search alpha, max atom move = 1 9.15777e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38525 | 0.38525 | 0.38525 | 0.0 | 81.80 Neigh | 0.018206 | 0.018206 | 0.018206 | 0.0 | 3.87 Comm | 0.016526 | 0.016526 | 0.016526 | 0.0 | 3.51 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.15 Other | | 0.05009 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530535 -410.29707 -410.29707 122.1283 -306.26618 161.58484 511.06625 -410.29707 0 530600 -410.29864 -410.29864 6.1522334 5.6335711 5.9642557 6.8588734 -410.29864 0 530700 -410.29866 -410.29866 0.16772392 -2.0133378 2.8231022 -0.30659267 -410.29866 0 530800 -410.29866 -410.29866 -0.52383624 0.20321604 -1.2388607 -0.53586403 -410.29866 0 530900 -410.29866 -410.29866 0.46507888 -1.4934839 0.75951836 2.1292022 -410.29866 0 531000 -410.29866 -410.29866 0.0017248686 0.043510675 -0.002121256 -0.036214813 -410.29866 0 531060 -410.29866 -410.29866 -0.00034790269 -0.0004279543 -0.00029706673 -0.00031868706 -410.29866 0 Loop time of 0.359819 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297072277 -410.298664747 -410.298664747 Force two-norm initial, final = 0.552891 5.77851e-07 Force max component initial, final = 0.437234 3.66267e-07 Final line search alpha, max atom move = 1 3.66267e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28887 | 0.28887 | 0.28887 | 0.0 | 80.28 Neigh | 0.019266 | 0.019266 | 0.019266 | 0.0 | 5.35 Comm | 0.012897 | 0.012897 | 0.012897 | 0.0 | 3.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.15 Other | | 0.03818 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531060 -410.23709 -410.23709 186.02796 -297.0104 180.78653 674.30775 -410.23709 0 531100 -410.23916 -410.23916 23.591134 24.170973 17.269556 29.332874 -410.23916 0 531200 -410.23926 -410.23926 2.9664108 3.5945171 2.449244 2.8554712 -410.23926 0 531300 -410.23926 -410.23926 -0.53872705 -0.59392245 -0.31360828 -0.70865044 -410.23926 0 531400 -410.23926 -410.23926 -0.0077717261 -0.015125513 0.0018408169 -0.010030482 -410.23926 0 531500 -410.23926 -410.23926 -1.6239175e-08 8.875945e-07 -6.9225167e-07 -2.4406035e-07 -410.23926 0 531517 -410.23926 -410.23926 1.8409974e-07 3.799338e-07 6.3485423e-07 -4.6248882e-07 -410.23926 0 Loop time of 0.32189 on 1 procs for 457 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237086843 -410.239261574 -410.239261574 Force two-norm initial, final = 0.675339 8.44407e-10 Force max component initial, final = 0.576952 5.43217e-10 Final line search alpha, max atom move = 1 5.43217e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25742 | 0.25742 | 0.25742 | 0.0 | 79.97 Neigh | 0.01838 | 0.01838 | 0.01838 | 0.0 | 5.71 Comm | 0.011599 | 0.011599 | 0.011599 | 0.0 | 3.60 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.14 Other | | 0.03397 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531517 -410.17808 -410.17808 187.5018 -278.1985 166.2637 674.44019 -410.17808 0 531600 -410.18019 -410.18019 11.51666 11.07978 6.3498539 17.120347 -410.18019 0 531700 -410.1802 -410.1802 0.80024693 1.2981041 -0.86839229 1.971029 -410.1802 0 531800 -410.18021 -410.18021 1.3023499 1.1374895 0.46007907 2.3094812 -410.18021 0 531900 -410.18021 -410.18021 0.070040233 0.83359911 -0.13137358 -0.49210483 -410.18021 0 532000 -410.18021 -410.18021 -0.00079563261 -0.0037814658 -0.0014265163 0.0028210843 -410.18021 0 532100 -410.18021 -410.18021 -1.1002037e-05 -4.4075866e-06 4.2643618e-05 -7.1242142e-05 -410.18021 0 532200 -410.18021 -410.18021 -2.2757308e-06 -3.2143739e-06 -2.1677881e-06 -1.4450302e-06 -410.18021 0 532300 -410.18021 -410.18021 2.8517175e-08 -5.490425e-08 1.4255258e-07 -2.0968034e-09 -410.18021 0 532330 -410.18021 -410.18021 -7.276179e-08 -5.7719164e-08 -1.1619035e-07 -4.4375854e-08 -410.18021 0 Loop time of 0.541976 on 1 procs for 813 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178079323 -410.180205533 -410.180205533 Force two-norm initial, final = 0.666383 1.18284e-10 Force max component initial, final = 0.577156 9.94371e-11 Final line search alpha, max atom move = 1 9.94371e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4478 | 0.4478 | 0.4478 | 0.0 | 82.62 Neigh | 0.01608 | 0.01608 | 0.01608 | 0.0 | 2.97 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 3.46 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.15 Other | | 0.05841 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532330 -410.12408 -410.12408 180.41776 -231.63272 146.79748 626.08852 -410.12408 0 532400 -410.12589 -410.12589 -5.0463405 -42.470032 1.1245723 26.206438 -410.12589 0 532500 -410.12592 -410.12592 3.9028224 4.5260161 1.0107221 6.1717289 -410.12592 0 532600 -410.12592 -410.12592 -0.2424473 -0.37570326 0.088543581 -0.44018221 -410.12592 0 532618 -410.12592 -410.12592 -0.0073046439 -0.021927836 -0.024875786 0.02488969 -410.12592 0 Loop time of 0.191257 on 1 procs for 288 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124081418 -410.125922019 -410.125922019 Force two-norm initial, final = 0.609112 4.31629e-05 Force max component initial, final = 0.535865 2.13007e-05 Final line search alpha, max atom move = 1 2.13007e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14666 | 0.14666 | 0.14666 | 0.0 | 76.68 Neigh | 0.01888 | 0.01888 | 0.01888 | 0.0 | 9.87 Comm | 0.0070729 | 0.0070729 | 0.0070729 | 0.0 | 3.70 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.13 Other | | 0.01835 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532618 -410.07938 -410.07938 168.68143 -160.41059 124.95151 541.50338 -410.07938 0 532700 -410.08071 -410.08071 -5.2125668 -11.933824 -10.62158 6.9177037 -410.08071 0 532800 -410.08072 -410.08072 0.36621959 2.0632645 -0.23537688 -0.72922881 -410.08072 0 532900 -410.08072 -410.08072 0.0043473099 0.0035022892 -0.19727025 0.20680989 -410.08072 0 533000 -410.08072 -410.08072 -0.0013303049 0.0097086594 -0.020515665 0.0068160905 -410.08072 0 533100 -410.08072 -410.08072 3.6314266e-05 0.0063180235 -0.0060577844 -0.00015129628 -410.08072 0 533200 -410.08072 -410.08072 6.1058498e-05 0.00096331225 -0.0013208222 0.00054068546 -410.08072 0 533300 -410.08072 -410.08072 -9.645537e-06 4.0833989e-06 -0.00010288938 6.9869368e-05 -410.08072 0 533400 -410.08072 -410.08072 3.3813997e-09 -7.9060842e-08 8.9727143e-08 -5.2210195e-10 -410.08072 0 533500 -410.08072 -410.08072 -1.9724e-09 -2.7670864e-09 7.0609647e-10 -3.85621e-09 -410.08072 0 533528 -410.08072 -410.08072 -3.2811216e-09 -1.3239526e-08 -2.3024339e-09 5.6985948e-09 -410.08072 0 Loop time of 0.600169 on 1 procs for 910 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079382389 -410.080717424 -410.080717424 Force two-norm initial, final = 0.516131 1.25781e-11 Force max component initial, final = 0.463549 1.13368e-11 Final line search alpha, max atom move = 1 1.13368e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49604 | 0.49604 | 0.49604 | 0.0 | 82.65 Neigh | 0.017921 | 0.017921 | 0.017921 | 0.0 | 2.99 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 3.45 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.14 Other | | 0.0645 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533528 -410.04495 -410.04495 114.14006 -153.18561 86.699539 408.90625 -410.04495 0 533600 -410.04569 -410.04569 -9.3204324 -24.50187 -5.4665759 2.0071486 -410.04569 0 533700 -410.04571 -410.04571 0.020868449 -0.088708638 -0.081747201 0.23306119 -410.04571 0 533800 -410.04571 -410.04571 0.0030575042 0.00065111059 -0.0022411103 0.010762512 -410.04571 0 533900 -410.04571 -410.04571 -0.037026323 -0.040276511 -0.033873894 -0.036928564 -410.04571 0 533953 -410.04571 -410.04571 0.00013502852 0.00013669063 0.00013554773 0.00013284719 -410.04571 0 Loop time of 0.287025 on 1 procs for 425 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044950442 -410.045708295 -410.045708295 Force two-norm initial, final = 0.396382 2.44677e-07 Force max component initial, final = 0.350092 1.17056e-07 Final line search alpha, max atom move = 1 1.17056e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23186 | 0.23186 | 0.23186 | 0.0 | 80.78 Neigh | 0.01427 | 0.01427 | 0.01427 | 0.0 | 4.97 Comm | 0.010158 | 0.010158 | 0.010158 | 0.0 | 3.54 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.15 Other | | 0.03023 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533953 -410.02144 -410.02144 78.411563 -94.676595 56.119441 273.79184 -410.02144 0 534000 -410.02177 -410.02177 -24.138832 -57.144222 14.159429 -29.431703 -410.02177 0 534100 -410.02178 -410.02178 -0.036686488 0.35182633 -0.10051028 -0.36137551 -410.02178 0 534200 -410.02178 -410.02178 0.070388445 -0.022971276 0.22765152 0.0064850951 -410.02178 0 534300 -410.02178 -410.02178 0.0065976841 -0.0067519562 0.03350819 -0.0069631818 -410.02178 0 Loop time of 0.224564 on 1 procs for 347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.021444873 -410.021784818 -410.021784818 Force two-norm initial, final = 0.262857 5.73296e-05 Force max component initial, final = 0.234437 2.86931e-05 Final line search alpha, max atom move = 1 2.86931e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18018 | 0.18018 | 0.18018 | 0.0 | 80.23 Neigh | 0.013068 | 0.013068 | 0.013068 | 0.0 | 5.82 Comm | 0.0080435 | 0.0080435 | 0.0080435 | 0.0 | 3.58 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.14 Other | | 0.02292 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534300 -410.01061 -410.01061 82.893695 64.281989 28.720461 155.67863 -410.01061 0 534400 -410.01072 -410.01072 -3.5395052 -4.8157549 -1.7712171 -4.0315438 -410.01072 0 534500 -410.01072 -410.01072 -0.022929402 0.12702453 -0.21473888 0.018926137 -410.01072 0 534600 -410.01072 -410.01072 -0.029535439 -0.028327148 -0.01677274 -0.04350643 -410.01072 0 534639 -410.01072 -410.01072 -0.0054564301 -0.0092456408 -0.0010507898 -0.0060728597 -410.01072 0 Loop time of 0.223644 on 1 procs for 339 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.010608909 -410.010722307 -410.010722307 Force two-norm initial, final = 0.152045 9.55161e-06 Force max component initial, final = 0.133311 7.91751e-06 Final line search alpha, max atom move = 1 7.91751e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18196 | 0.18196 | 0.18196 | 0.0 | 81.36 Neigh | 0.0090947 | 0.0090947 | 0.0090947 | 0.0 | 4.07 Comm | 0.0078728 | 0.0078728 | 0.0078728 | 0.0 | 3.52 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.03 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.15 Other | | 0.02432 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534639 -410.01229 -410.01229 -37.408616 -48.185671 -10.499233 -53.540942 -410.01229 0 534700 -410.01232 -410.01232 6.1822286 7.1269089 0.93523144 10.484546 -410.01232 0 534800 -410.01232 -410.01232 0.36022466 0.40887007 0.19054279 0.48126114 -410.01232 0 534900 -410.01232 -410.01232 0.14837625 0.16819767 -0.0046738733 0.28160495 -410.01232 0 535000 -410.01232 -410.01232 -0.17369409 -0.18155755 -0.22868712 -0.11083762 -410.01232 0 535100 -410.01232 -410.01232 -0.0032101646 -0.0084389816 0.0007034526 -0.0018949647 -410.01232 0 535200 -410.01232 -410.01232 -0.002006795 -0.0021716138 -0.0019272518 -0.0019215195 -410.01232 0 535300 -410.01232 -410.01232 -3.0277132e-05 -0.00011966045 0.00019597791 -0.00016714886 -410.01232 0 535400 -410.01232 -410.01232 7.8275567e-08 -2.7934128e-06 -2.9369757e-06 5.9652152e-06 -410.01232 0 535500 -410.01232 -410.01232 3.1341478e-09 -7.8155048e-09 7.3506063e-09 9.8673419e-09 -410.01232 0 535524 -410.01232 -410.01232 6.6260291e-10 7.1586589e-09 -2.6121016e-09 -2.5587486e-09 -410.01232 0 Loop time of 0.514033 on 1 procs for 885 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012291322 -410.0123213 -410.0123213 Force two-norm initial, final = 0.0657451 9.09998e-12 Force max component initial, final = 0.0458514 6.13053e-12 Final line search alpha, max atom move = 1 6.13053e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43644 | 0.43644 | 0.43644 | 0.0 | 84.90 Neigh | 0.0049067 | 0.0049067 | 0.0049067 | 0.0 | 0.95 Comm | 0.017422 | 0.017422 | 0.017422 | 0.0 | 3.39 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.15 Other | | 0.05438 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535524 -410.02734 -410.02734 -20.430876 35.501859 -20.057622 -76.736866 -410.02734 0 535600 -410.02744 -410.02744 -0.39827326 -3.346706 1.5321644 0.61972183 -410.02744 0 535700 -410.02744 -410.02744 0.16265185 0.077404797 0.1968157 0.21373505 -410.02744 0 535794 -410.02744 -410.02744 -0.017854958 -0.041340299 -0.010221441 -0.002003133 -410.02744 0 Loop time of 0.183311 on 1 procs for 270 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027340527 -410.027438314 -410.027438314 Force two-norm initial, final = 0.0864142 3.66462e-05 Force max component initial, final = 0.0657141 3.54006e-05 Final line search alpha, max atom move = 1 3.54006e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15071 | 0.15071 | 0.15071 | 0.0 | 82.22 Neigh | 0.0060568 | 0.0060568 | 0.0060568 | 0.0 | 3.30 Comm | 0.0065193 | 0.0065193 | 0.0065193 | 0.0 | 3.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.14 Other | | 0.01973 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535794 -410.05444 -410.05444 -42.97341 131.86095 -49.376906 -211.40427 -410.05444 0 535800 -410.05472 -410.05472 -52.73505 -58.127803 -109.62707 9.5497243 -410.05472 0 535900 -410.05481 -410.05481 0.16659676 12.948753 -1.5887764 -10.860186 -410.05481 0 536000 -410.05482 -410.05482 3.177992 2.260438 3.8351515 3.4383865 -410.05482 0 536100 -410.05482 -410.05482 -0.23892477 0.26222555 0.92844982 -1.9074497 -410.05482 0 536200 -410.05482 -410.05482 0.77831239 0.14078492 1.4744796 0.71967262 -410.05482 0 536297 -410.05482 -410.05482 -0.0028343338 0.0061653871 -0.0067857572 -0.0078826314 -410.05482 0 Loop time of 0.328766 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.054444753 -410.054818756 -410.054818756 Force two-norm initial, final = 0.231267 1.67113e-05 Force max component initial, final = 0.181033 6.75053e-06 Final line search alpha, max atom move = 1 6.75053e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26177 | 0.26177 | 0.26177 | 0.0 | 79.62 Neigh | 0.020581 | 0.020581 | 0.020581 | 0.0 | 6.26 Comm | 0.011799 | 0.011799 | 0.011799 | 0.0 | 3.59 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.13 Other | | 0.03409 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536297 -410.09196 -410.09196 -117.96508 169.87511 -93.466592 -430.30374 -410.09196 0 536300 -410.0921 -410.0921 75.755393 -237.68272 247.93227 217.01662 -410.0921 0 536400 -410.09286 -410.09286 -0.78656269 3.4852887 -2.1304522 -3.7145245 -410.09286 0 536500 -410.09286 -410.09286 -1.1152835 -1.2873125 -1.6233622 -0.43517586 -410.09286 0 536600 -410.09286 -410.09286 -1.0400804 -2.236507 -1.0436613 0.15992706 -410.09286 0 536700 -410.09286 -410.09286 0.036822408 -0.67268072 0.11571327 0.66743468 -410.09286 0 536800 -410.09286 -410.09286 0.021590177 0.13410755 0.092113486 -0.16145051 -410.09286 0 536900 -410.09286 -410.09286 -0.0036862513 -0.0035704236 -0.015362751 0.0078744205 -410.09286 0 537000 -410.09286 -410.09286 0.001271764 0.0094594317 -0.001132187 -0.0045119528 -410.09286 0 537100 -410.09286 -410.09286 8.9712532e-05 9.4409788e-05 8.9328816e-05 8.5398992e-05 -410.09286 0 537200 -410.09286 -410.09286 -5.6921693e-08 -5.6231317e-08 -5.7229605e-08 -5.7304156e-08 -410.09286 0 537282 -410.09286 -410.09286 -2.7944694e-09 -1.5654193e-09 -4.791216e-09 -2.026773e-09 -410.09286 0 Loop time of 0.650393 on 1 procs for 985 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.09196229 -410.092864447 -410.092864447 Force two-norm initial, final = 0.42029 6.26581e-12 Force max component initial, final = 0.368467 4.10243e-12 Final line search alpha, max atom move = 1 4.10243e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53371 | 0.53371 | 0.53371 | 0.0 | 82.06 Neigh | 0.021522 | 0.021522 | 0.021522 | 0.0 | 3.31 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 3.55 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.15 Other | | 0.07091 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537282 -410.13926 -410.13926 -190.81414 119.313 -136.75533 -555.0001 -410.13926 0 537300 -410.14059 -410.14059 -40.567293 -15.57082 -52.709939 -53.421121 -410.14059 0 537400 -410.14078 -410.14078 1.2694064 6.9388986 -3.3050227 0.17434327 -410.14078 0 537500 -410.14078 -410.14078 0.25077628 0.99922463 0.75889874 -1.0057945 -410.14078 0 537600 -410.14078 -410.14078 -0.70584026 -0.28560605 -1.020448 -0.81146678 -410.14078 0 537700 -410.14078 -410.14078 -0.00082884662 0.0024069907 -0.0025230386 -0.002370492 -410.14078 0 537800 -410.14078 -410.14078 -0.0010808053 -0.0012770174 -0.00075435401 -0.0012110446 -410.14078 0 537898 -410.14078 -410.14078 -2.8476928e-06 6.1264334e-07 -3.8557078e-06 -5.300014e-06 -410.14078 0 Loop time of 0.379797 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.139264092 -410.140781389 -410.140781389 Force two-norm initial, final = 0.521965 1.35019e-08 Force max component initial, final = 0.47519 4.53819e-09 Final line search alpha, max atom move = 1 4.53819e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31146 | 0.31146 | 0.31146 | 0.0 | 82.01 Neigh | 0.01431 | 0.01431 | 0.01431 | 0.0 | 3.77 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 3.50 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.14 Other | | 0.04011 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537898 -410.19398 -410.19398 -166.23588 240.38496 -142.64 -596.45261 -410.19398 0 537900 -410.19412 -410.19412 -65.55354 -106.0433 -106.06445 15.447134 -410.19412 0 538000 -410.19578 -410.19578 -0.89026203 -0.030497752 -4.6506523 2.010364 -410.19578 0 538100 -410.19578 -410.19578 0.65459967 1.6152708 0.15035026 0.19817799 -410.19578 0 538200 -410.19578 -410.19578 1.9593628 0.51049361 3.1215783 2.2460167 -410.19578 0 538300 -410.19578 -410.19578 -0.052164055 -0.063488205 0.11843247 -0.21143644 -410.19578 0 538400 -410.19578 -410.19578 -0.008794419 0.011606783 -0.040214927 0.0022248865 -410.19578 0 538459 -410.19578 -410.19578 -0.0056840055 -0.018697871 0.00059978166 0.0010460725 -410.19578 0 Loop time of 0.369204 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193979861 -410.195782891 -410.195782891 Force two-norm initial, final = 0.586875 1.83272e-05 Force max component initial, final = 0.510594 1.60005e-05 Final line search alpha, max atom move = 1 1.60005e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29644 | 0.29644 | 0.29644 | 0.0 | 80.29 Neigh | 0.019955 | 0.019955 | 0.019955 | 0.0 | 5.40 Comm | 0.013402 | 0.013402 | 0.013402 | 0.0 | 3.63 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.14 Other | | 0.03878 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538459 -410.25239 -410.25239 -218.9251 234.37136 -162.47547 -728.6712 -410.25239 0 538500 -410.25466 -410.25466 2.7484649 -3.5020916 1.4284244 10.319062 -410.25466 0 538600 -410.25478 -410.25478 -0.39658673 -0.72802682 3.0503944 -3.5121278 -410.25478 0 538700 -410.25478 -410.25478 0.85982354 7.293398 0.55843205 -5.2723595 -410.25478 0 538800 -410.25478 -410.25478 -0.10799354 -0.16979752 -0.062543199 -0.091639887 -410.25478 0 538900 -410.25478 -410.25478 0.00022445621 -0.0008941673 -0.0010103706 0.0025779065 -410.25478 0 539000 -410.25478 -410.25478 0.00012432534 0.00013747064 0.00011181754 0.00012368783 -410.25478 0 539100 -410.25478 -410.25478 2.0760737e-07 3.7590965e-06 -1.8452427e-06 -1.2910317e-06 -410.25478 0 539124 -410.25478 -410.25478 3.5386485e-06 4.1910763e-06 5.6609371e-06 7.6393197e-07 -410.25478 0 Loop time of 0.453083 on 1 procs for 665 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.252392602 -410.254783423 -410.254783423 Force two-norm initial, final = 0.693378 6.06941e-09 Force max component initial, final = 0.623683 4.84478e-09 Final line search alpha, max atom move = 1 4.84478e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36326 | 0.36326 | 0.36326 | 0.0 | 80.18 Neigh | 0.024372 | 0.024372 | 0.024372 | 0.0 | 5.38 Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 3.65 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.14 Other | | 0.04816 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539124 -410.31091 -410.31091 -215.28616 244.54484 -173.00252 -717.40082 -410.31091 0 539200 -410.3132 -410.3132 -13.919927 -51.889111 -6.307659 16.436989 -410.3132 0 539300 -410.31324 -410.31324 -0.076741701 -0.19583161 -1.7023558 1.6679623 -410.31324 0 539400 -410.31324 -410.31324 -0.64374167 -0.74767262 -1.0203379 -0.1632145 -410.31324 0 539500 -410.31324 -410.31324 -0.0048750325 -0.083557893 0.037558282 0.031374513 -410.31324 0 539600 -410.31324 -410.31324 -2.6428738e-05 -2.4975604e-05 7.4910197e-07 -5.5059711e-05 -410.31324 0 539656 -410.31324 -410.31324 -2.9731248e-07 -3.4658239e-06 -2.5010695e-06 5.074956e-06 -410.31324 0 Loop time of 0.398143 on 1 procs for 532 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310907211 -410.313238332 -410.313238332 Force two-norm initial, final = 0.688297 5.70164e-09 Force max component initial, final = 0.613918 4.34363e-09 Final line search alpha, max atom move = 1 4.34363e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30756 | 0.30756 | 0.30756 | 0.0 | 77.25 Neigh | 0.016158 | 0.016158 | 0.016158 | 0.0 | 4.06 Comm | 0.012984 | 0.012984 | 0.012984 | 0.0 | 3.26 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.13 Other | | 0.06085 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539656 -410.36253 -410.36253 -148.1863 267.05706 -171.56063 -540.05533 -410.36253 0 539700 -410.36401 -410.36401 -3.8873073 -0.88205267 -9.1251913 -1.6546781 -410.36401 0 539800 -410.36407 -410.36407 0.44203933 1.1958941 -0.57874258 0.70896645 -410.36407 0 539900 -410.36407 -410.36407 0.38988895 -0.35521193 0.74694266 0.77793612 -410.36407 0 540000 -410.36407 -410.36407 0.15634924 0.21267315 0.047788087 0.20858648 -410.36407 0 540100 -410.36407 -410.36407 -0.011237395 0.013419438 -0.013971825 -0.033159798 -410.36407 0 540200 -410.36407 -410.36407 -0.0025088017 0.015947374 -0.013071874 -0.010401905 -410.36407 0 540239 -410.36407 -410.36407 0.0041573185 0.010401058 0.021845092 -0.019774195 -410.36407 0 Loop time of 0.351232 on 1 procs for 583 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362526478 -410.364065918 -410.364065918 Force two-norm initial, final = 0.556258 2.7007e-05 Force max component initial, final = 0.462069 1.86907e-05 Final line search alpha, max atom move = 1 1.86907e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28865 | 0.28865 | 0.28865 | 0.0 | 82.18 Neigh | 0.013112 | 0.013112 | 0.013112 | 0.0 | 3.73 Comm | 0.012384 | 0.012384 | 0.012384 | 0.0 | 3.53 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.14 Other | | 0.03649 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540239 -410.39969 -410.39969 -105.35633 235.83322 -161.70557 -390.19662 -410.39969 0 540300 -410.4005 -410.4005 7.2776475 12.239245 10.192958 -0.59926024 -410.4005 0 540400 -410.40053 -410.40053 0.85850997 2.0083083 0.79271258 -0.225491 -410.40053 0 540500 -410.40053 -410.40053 0.44082942 1.3151276 -0.89997146 0.90733212 -410.40053 0 540600 -410.40053 -410.40053 0.040686121 0.04223572 0.034542374 0.04528027 -410.40053 0 540700 -410.40053 -410.40053 -3.6307507e-05 0.0018711344 -0.001067296 -0.00091276097 -410.40053 0 540800 -410.40053 -410.40053 -2.0196678e-07 -3.316622e-07 -1.3786173e-07 -1.3637641e-07 -410.40053 0 540900 -410.40053 -410.40053 -3.7950708e-08 -4.0127081e-08 -2.2896433e-08 -5.082861e-08 -410.40053 0 541000 -410.40053 -410.40053 -1.3417653e-09 -2.1272427e-09 -1.1899781e-09 -7.0807504e-10 -410.40053 0 541007 -410.40053 -410.40053 2.7768807e-09 -8.7298701e-10 5.0472228e-09 4.1564062e-09 -410.40053 0 Loop time of 0.51957 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399690231 -410.400528537 -410.400528537 Force two-norm initial, final = 0.428083 5.82668e-12 Force max component initial, final = 0.333808 4.31804e-12 Final line search alpha, max atom move = 1 4.31804e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 79.87 Neigh | 0.029397 | 0.029397 | 0.029397 | 0.0 | 5.66 Comm | 0.019172 | 0.019172 | 0.019172 | 0.0 | 3.69 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.15 Other | | 0.05511 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541007 -410.41672 -410.41672 -2.8262977 214.56806 -136.92904 -86.117908 -410.41672 0 541100 -410.41691 -410.41691 -0.42106427 -0.39683911 -0.61137713 -0.25497658 -410.41691 0 541200 -410.41692 -410.41692 -0.41258463 -0.45193364 -0.44725198 -0.33856827 -410.41692 0 541300 -410.41692 -410.41692 -0.49447788 -0.37281013 -0.72756459 -0.38305891 -410.41692 0 541400 -410.41692 -410.41692 0.015433343 0.0080501959 0.016116574 0.022133258 -410.41692 0 541500 -410.41692 -410.41692 -0.0054803417 0.00014492274 -0.0099045749 -0.0066813728 -410.41692 0 541544 -410.41692 -410.41692 -0.0033720187 -0.0026894798 -0.0028427837 -0.0045837927 -410.41692 0 Loop time of 0.32541 on 1 procs for 537 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416718999 -410.416915608 -410.416915608 Force two-norm initial, final = 0.235588 5.33991e-06 Force max component initial, final = 0.183544 3.92122e-06 Final line search alpha, max atom move = 1 3.92122e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2704 | 0.2704 | 0.2704 | 0.0 | 83.10 Neigh | 0.0082283 | 0.0082283 | 0.0082283 | 0.0 | 2.53 Comm | 0.011327 | 0.011327 | 0.011327 | 0.0 | 3.48 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.16 Other | | 0.03486 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541544 -410.4103 -410.4103 39.157333 148.92052 -106.28376 74.83524 -410.4103 0 541600 -410.41036 -410.41036 0.29319179 0.5572992 2.9435361 -2.62126 -410.41036 0 541700 -410.41036 -410.41036 1.348781 0.85513381 0.77957988 2.4116292 -410.41036 0 541800 -410.41036 -410.41036 2.0305974 2.3950504 0.96167224 2.7350694 -410.41036 0 541900 -410.41036 -410.41036 0.85990619 0.95062214 1.4799337 0.14916273 -410.41036 0 542000 -410.41036 -410.41036 -0.25859235 -0.079228581 -0.78487549 0.088327009 -410.41036 0 542100 -410.41036 -410.41036 -0.028785135 -0.0760102 -0.027324788 0.016979583 -410.41036 0 542200 -410.41036 -410.41036 -0.010279939 -0.010475569 -0.018398273 -0.001965975 -410.41036 0 542300 -410.41036 -410.41036 -0.017574479 -0.024454889 -0.011633939 -0.016634608 -410.41036 0 542400 -410.41036 -410.41036 -7.7237862e-05 0.00038180847 -0.00021970876 -0.0003938133 -410.41036 0 542500 -410.41036 -410.41036 -2.8385707e-07 -3.2856568e-07 -3.6245426e-07 -1.6055126e-07 -410.41036 0 542600 -410.41036 -410.41036 -3.7565065e-08 -3.5671231e-08 -4.1114715e-08 -3.5909249e-08 -410.41036 0 542682 -410.41036 -410.41036 -5.5073498e-09 9.4662752e-10 -2.0422645e-09 -1.5426412e-08 -410.41036 0 Loop time of 0.694914 on 1 procs for 1138 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410297231 -410.410364454 -410.410364454 Force two-norm initial, final = 0.171376 1.39664e-11 Force max component initial, final = 0.127388 1.31959e-11 Final line search alpha, max atom move = 1 1.31959e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58684 | 0.58684 | 0.58684 | 0.0 | 84.45 Neigh | 0.0049224 | 0.0049224 | 0.0049224 | 0.0 | 0.71 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 3.45 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.15 Other | | 0.07797 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542682 -410.38053 -410.38053 110.265 38.614455 37.907956 254.2726 -410.38053 0 542700 -410.38103 -410.38103 -6.1899363 -9.8230237 -10.463876 1.7170906 -410.38103 0 542800 -410.38109 -410.38109 1.9517671 1.020816 1.5812493 3.253236 -410.38109 0 542900 -410.3811 -410.3811 1.350346 0.64746808 -0.096453117 3.5000231 -410.3811 0 543000 -410.3811 -410.3811 -0.10019999 -0.37721147 -0.7223877 0.79899921 -410.3811 0 543100 -410.3811 -410.3811 -0.49964595 -1.1611934 -0.35015695 0.012412523 -410.3811 0 543200 -410.3811 -410.3811 -0.25548081 -0.57945566 0.017245778 -0.20423254 -410.3811 0 543277 -410.3811 -410.3811 0.031508826 -0.054444553 0.15700625 -0.0080352139 -410.3811 0 Loop time of 0.364471 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380531316 -410.381098833 -410.381098833 Force two-norm initial, final = 0.243975 0.00015545 Force max component initial, final = 0.217513 0.000134317 Final line search alpha, max atom move = 1 0.000134317 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30041 | 0.30041 | 0.30041 | 0.0 | 82.42 Neigh | 0.011611 | 0.011611 | 0.011611 | 0.0 | 3.19 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 3.53 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.15 Other | | 0.03895 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543277 -410.32832 -410.32832 163.31526 -56.935605 -39.401623 586.28302 -410.32832 0 543300 -410.32985 -410.32985 9.8565923 -20.570489 -75.630791 125.77106 -410.32985 0 543400 -410.33002 -410.33002 -0.97273333 -5.9008899 3.8578052 -0.87511533 -410.33002 0 543500 -410.33002 -410.33002 -0.059669976 0.082599181 -0.036375123 -0.22523399 -410.33002 0 543600 -410.33002 -410.33002 -0.0956203 -0.33432641 0.10850029 -0.061034781 -410.33002 0 543700 -410.33002 -410.33002 -0.0017281547 -0.0027594107 0.0023216769 -0.0047467302 -410.33002 0 543800 -410.33002 -410.33002 -8.3093639e-06 6.2446972e-07 -2.8665173e-05 3.1126117e-06 -410.33002 0 543900 -410.33002 -410.33002 -1.2032564e-07 -1.0383041e-07 -1.8357295e-07 -7.3573549e-08 -410.33002 0 544000 -410.33002 -410.33002 5.0796657e-09 9.4668415e-09 7.5847134e-10 5.0136841e-09 -410.33002 0 544009 -410.33002 -410.33002 1.0040685e-08 1.0542285e-08 8.783378e-09 1.0796391e-08 -410.33002 0 Loop time of 0.458316 on 1 procs for 732 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.328322921 -410.330016918 -410.330016918 Force two-norm initial, final = 0.53115 1.50928e-11 Force max component initial, final = 0.501567 9.23494e-12 Final line search alpha, max atom move = 1 9.23494e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37559 | 0.37559 | 0.37559 | 0.0 | 81.95 Neigh | 0.015848 | 0.015848 | 0.015848 | 0.0 | 3.46 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 3.55 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.15 Other | | 0.04979 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544009 -410.25863 -410.25863 213.23027 -131.44386 -5.5773506 776.71201 -410.25863 0 544100 -410.26154 -410.26154 -1.4267897 0.48271131 1.6233462 -6.3864267 -410.26154 0 544200 -410.26155 -410.26155 -0.38944612 -1.6306665 0.89666563 -0.4343375 -410.26155 0 544300 -410.26155 -410.26155 -0.16298845 -0.82531798 0.62457417 -0.28822153 -410.26155 0 544400 -410.26155 -410.26155 0.017175019 0.018980637 -0.095873643 0.12841806 -410.26155 0 544500 -410.26155 -410.26155 -0.00047512192 0.0021029986 -0.0010796107 -0.0024487537 -410.26155 0 544600 -410.26155 -410.26155 2.0034699e-05 5.5262571e-05 -4.3237413e-05 4.8078939e-05 -410.26155 0 544700 -410.26155 -410.26155 3.7922562e-08 -6.119374e-09 1.702155e-08 1.0286551e-07 -410.26155 0 544761 -410.26155 -410.26155 -5.0995864e-10 1.229412e-08 -1.9933194e-08 6.1091979e-09 -410.26155 0 Loop time of 0.471433 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258625687 -410.261547306 -410.261547306 Force two-norm initial, final = 0.708414 2.45849e-11 Force max component initial, final = 0.664567 1.7058e-11 Final line search alpha, max atom move = 1 1.7058e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3887 | 0.3887 | 0.3887 | 0.0 | 82.45 Neigh | 0.014682 | 0.014682 | 0.014682 | 0.0 | 3.11 Comm | 0.016564 | 0.016564 | 0.016564 | 0.0 | 3.51 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.15 Other | | 0.05066 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544761 -410.17842 -410.17842 251.67733 -184.29826 24.002894 915.32735 -410.17842 0 544800 -410.18218 -410.18218 -7.7906291 -10.136438 -9.5068368 -3.7286122 -410.18218 0 544900 -410.18233 -410.18233 0.65264054 -4.6945155 -14.839775 21.492212 -410.18233 0 545000 -410.18233 -410.18233 -0.012241392 1.6152941 0.72530413 -2.3773225 -410.18233 0 545100 -410.18233 -410.18233 -0.18704983 -0.32810281 -0.5177466 0.28469993 -410.18233 0 545200 -410.18233 -410.18233 0.0022314672 0.019067422 -0.00073639559 -0.011636625 -410.18233 0 545300 -410.18233 -410.18233 0.00091828536 0.0012816876 0.00044131985 0.0010318486 -410.18233 0 545379 -410.18233 -410.18233 -1.7818748e-05 -0.00016550705 6.7404652e-05 4.4646151e-05 -410.18233 0 Loop time of 0.395941 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178423498 -410.182334526 -410.182334526 Force two-norm initial, final = 0.83838 1.64072e-07 Force max component initial, final = 0.783307 1.41699e-07 Final line search alpha, max atom move = 1 1.41699e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31841 | 0.31841 | 0.31841 | 0.0 | 80.42 Neigh | 0.021262 | 0.021262 | 0.021262 | 0.0 | 5.37 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.65 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.14 Other | | 0.04119 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545379 -410.09471 -410.09471 247.8193 -238.22967 14.294926 967.39265 -410.09471 0 545400 -410.09856 -410.09856 35.407255 3.3773334 60.006941 42.837489 -410.09856 0 545500 -410.09894 -410.09894 4.3429298 6.341429 2.2989762 4.3883843 -410.09894 0 545600 -410.09894 -410.09894 0.38722551 0.38405736 1.0635208 -0.28590159 -410.09894 0 545700 -410.09895 -410.09895 0.14471055 0.15619711 0.10621794 0.17171661 -410.09895 0 545800 -410.09895 -410.09895 0.03292171 -0.040109323 0.091044513 0.047829941 -410.09895 0 545900 -410.09895 -410.09895 -2.4461726e-05 -0.0013885248 -0.0013558855 0.0026710251 -410.09895 0 545934 -410.09895 -410.09895 -3.483006e-05 -0.0002575993 0.00020534978 -5.2240658e-05 -410.09895 0 Loop time of 0.36267 on 1 procs for 555 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094710659 -410.098945073 -410.098945073 Force two-norm initial, final = 0.892719 2.86534e-07 Force max component initial, final = 0.82804 2.20596e-07 Final line search alpha, max atom move = 1 2.20596e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29096 | 0.29096 | 0.29096 | 0.0 | 80.23 Neigh | 0.01976 | 0.01976 | 0.01976 | 0.0 | 5.45 Comm | 0.013154 | 0.013154 | 0.013154 | 0.0 | 3.63 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.13 Other | | 0.03819 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545934 -410.06442 -410.06442 134.40089 44.429619 -50.742932 409.516 -410.06442 0 546000 -410.06516 -410.06516 -10.702761 9.7222968 -26.44721 -15.383368 -410.06516 0 546100 -410.06518 -410.06518 -0.56440547 -0.2635151 -0.7368305 -0.69287081 -410.06518 0 546200 -410.06518 -410.06518 0.030171003 0.030982467 0.025377986 0.034152556 -410.06518 0 546291 -410.06518 -410.06518 1.1526054e-06 -5.1571797e-05 -5.7694893e-05 0.00011272451 -410.06518 0 Loop time of 0.237623 on 1 procs for 357 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064419278 -410.065178033 -410.065178033 Force two-norm initial, final = 0.371754 1.9093e-07 Force max component initial, final = 0.350602 9.65024e-08 Final line search alpha, max atom move = 1 9.65024e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18532 | 0.18532 | 0.18532 | 0.0 | 77.99 Neigh | 0.019557 | 0.019557 | 0.019557 | 0.0 | 8.23 Comm | 0.0087721 | 0.0087721 | 0.0087721 | 0.0 | 3.69 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.14 Other | | 0.02358 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546291 -409.97605 -409.97605 258.77116 -237.94897 6.4794416 1007.783 -409.97605 0 546300 -409.9794 -409.9794 -267.72415 -548.77964 101.0284 -355.42122 -409.9794 0 546400 -409.98048 -409.98048 -5.3874053 -13.850714 48.570103 -50.881605 -409.98048 0 546500 -409.9805 -409.9805 -0.059625539 -1.3704928 1.3344736 -0.14285748 -409.9805 0 546600 -409.9805 -409.9805 0.14777383 -0.21368917 0.26789402 0.38911663 -409.9805 0 546700 -409.9805 -409.9805 0.021862471 0.051786556 0.13471326 -0.1209124 -409.9805 0 546800 -409.9805 -409.9805 0.0018278927 0.0020765356 -0.00019470073 0.0036018432 -409.9805 0 546900 -409.9805 -409.9805 0.0001019947 0.00013089358 9.6355049e-05 7.8735486e-05 -409.9805 0 547000 -409.9805 -409.9805 -1.3060837e-06 -1.7605803e-05 8.9740729e-06 4.7134793e-06 -409.9805 0 547095 -409.9805 -409.9805 2.7354372e-09 -3.4818598e-08 2.4300097e-08 1.8724813e-08 -409.9805 0 Loop time of 0.504856 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976047014 -409.980496554 -409.980496554 Force two-norm initial, final = 0.926885 4.05756e-11 Force max component initial, final = 0.862903 2.9827e-11 Final line search alpha, max atom move = 1 2.9827e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40866 | 0.40866 | 0.40866 | 0.0 | 80.95 Neigh | 0.024572 | 0.024572 | 0.024572 | 0.0 | 4.87 Comm | 0.018176 | 0.018176 | 0.018176 | 0.0 | 3.60 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.14 Other | | 0.05261 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547095 -409.89986 -409.89986 284.75236 -151.05838 36.515373 968.8001 -409.89986 0 547100 -409.90256 -409.90256 -472.44413 -310.31515 -468.54276 -638.47447 -409.90256 0 547200 -409.90394 -409.90394 -53.29709 -50.205252 -69.893638 -39.792379 -409.90394 0 547300 -409.90397 -409.90397 0.65942388 0.56817342 1.6649916 -0.25489342 -409.90397 0 547400 -409.90397 -409.90397 1.0280854 0.7662828 1.6907522 0.62722133 -409.90397 0 547500 -409.90397 -409.90397 1.1844258 -0.4545727 2.6420191 1.365831 -409.90397 0 547600 -409.90397 -409.90397 1.7504701e-05 -0.0001693471 -0.00017345862 0.00039531983 -409.90397 0 547666 -409.90397 -409.90397 5.8856031e-05 3.0327387e-05 8.4372299e-05 6.1868408e-05 -409.90397 0 Loop time of 0.382335 on 1 procs for 571 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899859687 -409.903967919 -409.903967919 Force two-norm initial, final = 0.878402 9.345e-08 Force max component initial, final = 0.829723 7.22798e-08 Final line search alpha, max atom move = 1 7.22798e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30385 | 0.30385 | 0.30385 | 0.0 | 79.47 Neigh | 0.024114 | 0.024114 | 0.024114 | 0.0 | 6.31 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 3.66 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.14 Other | | 0.03974 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547666 -409.83535 -409.83535 218.298 -196.90185 32.32248 819.47338 -409.83535 0 547700 -409.83824 -409.83824 18.873487 16.188102 22.055368 18.376993 -409.83824 0 547800 -409.83852 -409.83852 -0.58679965 5.5207067 -4.3982075 -2.8828981 -409.83852 0 547900 -409.83853 -409.83853 0.52277009 0.45922296 4.0881038 -2.9790165 -409.83853 0 548000 -409.83853 -409.83853 3.0973191 3.159173 3.4682658 2.6645184 -409.83853 0 548096 -409.83853 -409.83853 0.025921336 0.093500338 0.11625305 -0.13198938 -409.83853 0 Loop time of 0.29946 on 1 procs for 430 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835352005 -409.838530685 -409.838530685 Force two-norm initial, final = 0.75448 0.000189201 Force max component initial, final = 0.702045 0.000113061 Final line search alpha, max atom move = 1 0.000113061 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22912 | 0.22912 | 0.22912 | 0.0 | 76.51 Neigh | 0.027995 | 0.027995 | 0.027995 | 0.0 | 9.35 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 3.82 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.14 Other | | 0.03039 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548096 -409.78221 -409.78221 185.82286 -162.61454 31.258212 688.82489 -409.78221 0 548100 -409.78284 -409.78284 -537.40489 -663.44193 -1055.7434 106.9707 -409.78284 0 548200 -409.78425 -409.78425 -2.0465148 -3.6689488 5.3593804 -7.829976 -409.78425 0 548300 -409.78427 -409.78427 -0.11330846 0.5250025 -0.95562254 0.090694657 -409.78427 0 548400 -409.78427 -409.78427 0.14287294 -0.19213617 1.4452681 -0.82451307 -409.78427 0 548500 -409.78427 -409.78427 0.21592606 1.1734876 0.91561099 -1.4413204 -409.78427 0 548600 -409.78427 -409.78427 0.00075378663 -0.0013812916 0.0052176569 -0.0015750054 -409.78427 0 548660 -409.78427 -409.78427 0.00060944122 0.00020291028 0.00057104542 0.001054368 -409.78427 0 Loop time of 0.407907 on 1 procs for 564 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.782214378 -409.784266052 -409.784266052 Force two-norm initial, final = 0.633223 1.45387e-06 Force max component initial, final = 0.59027 9.03426e-07 Final line search alpha, max atom move = 1 9.03426e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31789 | 0.31789 | 0.31789 | 0.0 | 77.93 Neigh | 0.030643 | 0.030643 | 0.030643 | 0.0 | 7.51 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 3.74 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.14 Other | | 0.04344 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548660 -409.74041 -409.74041 146.69396 -125.05634 25.562156 539.57606 -409.74041 0 548700 -409.7416 -409.7416 -31.740899 -5.1872648 -53.239911 -36.79552 -409.7416 0 548800 -409.74167 -409.74167 -1.1638501 -1.6824187 -1.5717688 -0.2373628 -409.74167 0 548900 -409.74167 -409.74167 1.3299974 1.0950018 2.1289562 0.76603427 -409.74167 0 549000 -409.74167 -409.74167 0.43394618 0.94009359 0.61081284 -0.2490679 -409.74167 0 549100 -409.74167 -409.74167 0.44613345 0.85277242 -0.050310336 0.53593826 -409.74167 0 549200 -409.74167 -409.74167 0.011310052 0.056020549 -0.0091165831 -0.01297381 -409.74167 0 549300 -409.74167 -409.74167 -0.00062617376 -0.00088410672 -0.00025552672 -0.00073888785 -409.74167 0 549400 -409.74167 -409.74167 -3.8012101e-07 -0.00029919987 0.00032236839 -2.4308879e-05 -409.74167 0 549500 -409.74167 -409.74167 2.9217615e-09 3.0077715e-09 3.3356788e-09 2.4218342e-09 -409.74167 0 549600 -409.74167 -409.74167 -3.6140088e-09 -1.1948634e-09 -5.190404e-09 -4.4567591e-09 -409.74167 0 549602 -409.74167 -409.74167 6.9685455e-10 -3.3359783e-10 1.1907836e-09 1.2333778e-09 -409.74167 0 Loop time of 0.599837 on 1 procs for 942 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.740409822 -409.741671847 -409.741671847 Force two-norm initial, final = 0.495504 2.00193e-12 Force max component initial, final = 0.462463 1.05704e-12 Final line search alpha, max atom move = 1 1.05704e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49628 | 0.49628 | 0.49628 | 0.0 | 82.74 Neigh | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.71 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 3.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.15 Other | | 0.06503 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549602 -409.71074 -409.71074 104.73894 -83.554729 17.978654 379.79291 -409.71074 0 549700 -409.71137 -409.71137 -0.10879241 -0.93555493 -0.062033644 0.67121134 -409.71137 0 549800 -409.71137 -409.71137 0.18543128 0.21429936 0.15340974 0.18858474 -409.71137 0 549900 -409.71137 -409.71137 0.067122167 0.082078949 0.062424513 0.056863038 -409.71137 0 550000 -409.71137 -409.71137 0.00032139278 0.00043864059 0.00020765413 0.00031788361 -409.71137 0 550100 -409.71137 -409.71137 1.1798681e-07 -2.6503559e-09 5.6930954e-07 -2.1269876e-07 -409.71137 0 550186 -409.71137 -409.71137 8.5105207e-08 7.1833325e-09 2.7709726e-08 2.2042256e-07 -409.71137 0 Loop time of 0.35292 on 1 procs for 584 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710735992 -409.711368852 -409.711368852 Force two-norm initial, final = 0.348004 2.07094e-10 Force max component initial, final = 0.325565 1.88941e-10 Final line search alpha, max atom move = 1 1.88941e-10 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28953 | 0.28953 | 0.28953 | 0.0 | 82.04 Neigh | 0.013212 | 0.013212 | 0.013212 | 0.0 | 3.74 Comm | 0.012561 | 0.012561 | 0.012561 | 0.0 | 3.56 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.14 Other | | 0.03705 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550186 -409.69382 -409.69382 82.63443 8.9062863 9.9292451 229.06776 -409.69382 0 550200 -409.69402 -409.69402 44.577275 -7.3719047 91.555803 49.547926 -409.69402 0 550300 -409.69405 -409.69405 -0.46184642 -1.0698786 0.9948129 -1.3104735 -409.69405 0 550400 -409.69405 -409.69405 0.2470642 0.67431523 0.025508471 0.041368901 -409.69405 0 550500 -409.69405 -409.69405 0.14834537 0.26209831 0.22379996 -0.040862145 -409.69405 0 550600 -409.69405 -409.69405 0.0054291789 -0.011274586 -0.0013723212 0.028934444 -409.69405 0 550700 -409.69405 -409.69405 2.3278315e-07 -1.3463262e-06 -9.5230626e-08 2.1399063e-06 -409.69405 0 550800 -409.69405 -409.69405 3.8888579e-08 -1.8789453e-07 2.1916743e-07 8.5392836e-08 -409.69405 0 550900 -409.69405 -409.69405 9.053776e-09 1.1742623e-08 1.2963317e-08 2.4553879e-09 -409.69405 0 550980 -409.69405 -409.69405 -1.118739e-11 -1.4166116e-09 7.7698808e-10 6.0606138e-10 -409.69405 0 Loop time of 0.524657 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.693821973 -409.694054201 -409.694054201 Force two-norm initial, final = 0.205567 2.1129e-12 Force max component initial, final = 0.196383 1.21458e-12 Final line search alpha, max atom move = 1 1.21458e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43631 | 0.43631 | 0.43631 | 0.0 | 83.16 Neigh | 0.011269 | 0.011269 | 0.011269 | 0.0 | 2.15 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 3.45 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.14 Other | | 0.0581 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550980 -409.69055 -409.69055 35.70679 45.151861 1.2098303 60.758679 -409.69055 0 551000 -409.69058 -409.69058 -3.0219459 -11.158544 1.0002583 1.0924483 -409.69058 0 551100 -409.69058 -409.69058 -1.5463128 -0.69054996 -2.0396538 -1.9087348 -409.69058 0 551200 -409.69058 -409.69058 -0.07914048 -0.036698156 -0.059474122 -0.14124916 -409.69058 0 551300 -409.69058 -409.69058 0.0053194833 0.23860602 -0.03836298 -0.18428459 -409.69058 0 551400 -409.69058 -409.69058 -0.0012952397 -0.005408597 -0.0046115092 0.0061343871 -409.69058 0 551500 -409.69058 -409.69058 -3.5236535e-05 -2.2984856e-05 -3.2801531e-05 -4.9923218e-05 -409.69058 0 551600 -409.69058 -409.69058 -5.5368513e-08 -1.5817683e-07 1.2537892e-07 -1.3330763e-07 -409.69058 0 551700 -409.69058 -409.69058 6.3644485e-08 4.6365874e-08 5.7949258e-08 8.6618321e-08 -409.69058 0 551800 -409.69058 -409.69058 3.0239701e-09 5.8594332e-09 -2.3780061e-10 3.4502777e-09 -409.69058 0 Loop time of 0.503816 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690545871 -409.690579721 -409.690579721 Force two-norm initial, final = 0.0686983 6.34836e-12 Force max component initial, final = 0.0520934 5.0238e-12 Final line search alpha, max atom move = 1 5.0238e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42691 | 0.42691 | 0.42691 | 0.0 | 84.74 Neigh | 0.0036213 | 0.0036213 | 0.0036213 | 0.0 | 0.72 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 3.41 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.14 Other | | 0.05529 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551800 -409.70006 -409.70006 -54.759149 -20.559624 -9.0747195 -134.6431 -409.70006 0 551900 -409.70016 -409.70016 -2.7522008 -3.593786 1.4573237 -6.1201401 -409.70016 0 552000 -409.70017 -409.70017 -0.059013322 -0.18895356 0.087459425 -0.075545825 -409.70017 0 552100 -409.70017 -409.70017 0.035094497 0.003810613 0.071157485 0.030315393 -409.70017 0 552101 -409.70017 -409.70017 -0.041646501 -0.09389025 0.027119808 -0.05816906 -409.70017 0 Loop time of 0.219554 on 1 procs for 301 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.700064222 -409.700165378 -409.700165378 Force two-norm initial, final = 0.122954 9.81834e-05 Force max component initial, final = 0.115444 8.04996e-05 Final line search alpha, max atom move = 1 8.04996e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18102 | 0.18102 | 0.18102 | 0.0 | 82.45 Neigh | 0.005439 | 0.005439 | 0.005439 | 0.0 | 2.48 Comm | 0.0077631 | 0.0077631 | 0.0077631 | 0.0 | 3.54 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.14 Other | | 0.02494 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552101 -409.72327 -409.72327 -86.724389 44.4579 -16.890663 -287.7404 -409.72327 0 552200 -409.72365 -409.72365 -0.63591513 0.94877927 0.48483328 -3.341358 -409.72365 0 552300 -409.72365 -409.72365 0.67679514 0.017379977 1.0329729 0.98003255 -409.72365 0 552400 -409.72365 -409.72365 0.15738262 0.309127 -0.030129734 0.1931506 -409.72365 0 552500 -409.72365 -409.72365 0.048007074 0.30754381 -0.36177004 0.19824746 -409.72365 0 552600 -409.72365 -409.72365 0.00029819176 0.0016457777 0.0022307117 -0.0029819141 -409.72365 0 552700 -409.72365 -409.72365 0.00031074482 8.9680362e-05 0.0002981109 0.00054444319 -409.72365 0 552800 -409.72365 -409.72365 4.0843049e-07 1.3580247e-07 -1.0254457e-06 2.1149347e-06 -409.72365 0 552900 -409.72365 -409.72365 2.1119881e-09 1.0813531e-08 -6.9286371e-09 2.4510703e-09 -409.72365 0 552980 -409.72365 -409.72365 -4.2958292e-09 1.8801302e-09 -7.2319811e-09 -7.5356366e-09 -409.72365 0 Loop time of 0.553828 on 1 procs for 879 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723271194 -409.72364744 -409.72364744 Force two-norm initial, final = 0.260811 9.86468e-12 Force max component initial, final = 0.246695 6.46088e-12 Final line search alpha, max atom move = 1 6.46088e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45972 | 0.45972 | 0.45972 | 0.0 | 83.01 Neigh | 0.014986 | 0.014986 | 0.014986 | 0.0 | 2.71 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 3.45 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.15 Other | | 0.059 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552980 -409.75872 -409.75872 -119.11369 101.74048 -24.550564 -434.53099 -409.75872 0 553000 -409.75949 -409.75949 -63.086345 -38.438568 -112.86148 -37.958991 -409.75949 0 553100 -409.75958 -409.75958 0.90244673 7.2890397 -1.0265237 -3.5551759 -409.75958 0 553200 -409.75958 -409.75958 -1.0315181 0.30233 -0.99258188 -2.4043023 -409.75958 0 553300 -409.75958 -409.75958 -0.95852854 -1.7222855 -0.36793676 -0.78536332 -409.75958 0 553400 -409.75959 -409.75959 -0.0064715576 0.068588945 -0.03558414 -0.052419478 -409.75959 0 553500 -409.75959 -409.75959 -0.00031131737 0.0024063299 0.0017377327 -0.0050780147 -409.75959 0 553600 -409.75959 -409.75959 -0.0028741493 -0.0019290961 -0.003143599 -0.0035497528 -409.75959 0 553619 -409.75959 -409.75959 3.5260975e-05 -0.00021208289 -1.4395549e-05 0.00033226137 -409.75959 0 Loop time of 0.417828 on 1 procs for 639 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758720522 -409.75958533 -409.75958533 Force two-norm initial, final = 0.399181 4.20402e-07 Force max component initial, final = 0.372512 2.84855e-07 Final line search alpha, max atom move = 1 2.84855e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34328 | 0.34328 | 0.34328 | 0.0 | 82.16 Neigh | 0.01458 | 0.01458 | 0.01458 | 0.0 | 3.49 Comm | 0.014617 | 0.014617 | 0.014617 | 0.0 | 3.50 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.15 Other | | 0.04461 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553619 -409.806 -409.806 -156.32156 137.13307 -30.699245 -575.39849 -409.806 0 553700 -409.80751 -409.80751 3.1045754 -14.13139 20.995588 2.4495276 -409.80751 0 553800 -409.80753 -409.80753 -0.67680586 -0.80365859 -1.041088 -0.18567095 -409.80753 0 553900 -409.80753 -409.80753 -0.61536861 -0.35461151 -0.46524474 -1.0262496 -409.80753 0 554000 -409.80753 -409.80753 0.010953492 0.022650145 -0.017449242 0.027659574 -409.80753 0 554100 -409.80753 -409.80753 0.12544715 0.12436254 0.069897011 0.18208189 -409.80753 0 554200 -409.80753 -409.80753 2.8088244e-05 -0.00023493472 0.00050694337 -0.00018774392 -409.80753 0 554300 -409.80753 -409.80753 0.00022576909 0.00019883964 0.00029714575 0.00018132187 -409.80753 0 554400 -409.80753 -409.80753 2.2917616e-08 1.8370994e-08 3.6464048e-09 4.6735449e-08 -409.80753 0 554480 -409.80753 -409.80753 2.3436325e-09 1.2725869e-09 -6.997058e-10 6.4580166e-09 -409.80753 0 Loop time of 0.553504 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.805998283 -409.807533669 -409.807533669 Force two-norm initial, final = 0.529036 7.5282e-12 Force max component initial, final = 0.49321 5.53602e-12 Final line search alpha, max atom move = 1 5.53602e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44973 | 0.44973 | 0.44973 | 0.0 | 81.25 Neigh | 0.025002 | 0.025002 | 0.025002 | 0.0 | 4.52 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 3.53 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.14 Other | | 0.05832 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554480 -409.86435 -409.86435 -189.31482 167.11058 -34.451908 -700.60314 -409.86435 0 554500 -409.86643 -409.86643 -28.990719 73.079308 -76.529793 -83.521671 -409.86643 0 554600 -409.86666 -409.86666 1.6662418 -0.59563132 0.79205391 4.802303 -409.86666 0 554700 -409.86666 -409.86666 0.60944309 2.1008911 -2.1049145 1.8323526 -409.86666 0 554800 -409.86666 -409.86666 -0.079600692 -0.04499652 -0.12202554 -0.071780013 -409.86666 0 554900 -409.86666 -409.86666 -0.0023636585 -0.00064148168 0.00058770788 -0.0070372017 -409.86666 0 555000 -409.86666 -409.86666 1.1910239e-06 0.00010909003 3.4372049e-05 -0.00013988901 -409.86666 0 555100 -409.86666 -409.86666 3.988022e-09 8.1536877e-08 3.2412553e-08 -1.0198536e-07 -409.86666 0 555200 -409.86666 -409.86666 -7.5605483e-08 -6.7922701e-08 -5.6929717e-08 -1.0196403e-07 -409.86666 0 555300 -409.86666 -409.86666 -2.3628824e-09 -1.8932272e-09 -3.8674691e-09 -1.3279509e-09 -409.86666 0 555316 -409.86666 -409.86666 -1.3958305e-08 -9.893269e-09 -2.2705737e-08 -9.2759089e-09 -409.86666 0 Loop time of 0.557303 on 1 procs for 836 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.864348506 -409.866663825 -409.866663825 Force two-norm initial, final = 0.644284 2.29151e-11 Force max component initial, final = 0.600428 1.94559e-11 Final line search alpha, max atom move = 1 1.94559e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45285 | 0.45285 | 0.45285 | 0.0 | 81.26 Neigh | 0.024889 | 0.024889 | 0.024889 | 0.0 | 4.47 Comm | 0.019673 | 0.019673 | 0.019673 | 0.0 | 3.53 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.14 Other | | 0.05895 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555316 -409.93263 -409.93263 -218.3441 167.35475 -16.958788 -805.42825 -409.93263 0 555400 -409.93578 -409.93578 42.296888 40.319786 27.032118 59.538759 -409.93578 0 555500 -409.93581 -409.93581 -3.8455766 4.9189513 0.29054356 -16.746225 -409.93581 0 555600 -409.93581 -409.93581 0.89448607 0.41972105 1.6825041 0.58123304 -409.93581 0 555684 -409.93581 -409.93581 0.033312646 0.0048354979 0.019599678 0.075502761 -409.93581 0 Loop time of 0.238436 on 1 procs for 368 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.932633994 -409.93581375 -409.93581375 Force two-norm initial, final = 0.73601 8.12537e-05 Force max component initial, final = 0.690124 6.47013e-05 Final line search alpha, max atom move = 1 6.47013e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18353 | 0.18353 | 0.18353 | 0.0 | 76.97 Neigh | 0.02287 | 0.02287 | 0.02287 | 0.0 | 9.59 Comm | 0.0089252 | 0.0089252 | 0.0089252 | 0.0 | 3.74 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.13 Other | | 0.02275 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555684 -410.01173 -410.01173 -265.03272 169.18973 16.217567 -980.50545 -410.01173 0 555700 -410.01537 -410.01537 -5.2764576 188.34337 -148.4008 -55.771945 -410.01537 0 555800 -410.01597 -410.01597 3.3769285 -6.232638 7.9298178 8.4336057 -410.01597 0 555900 -410.01598 -410.01598 3.9699722 5.6921308 6.5654539 -0.34766809 -410.01598 0 556000 -410.01598 -410.01598 1.6888489 3.1226288 0.63889312 1.3050248 -410.01598 0 556100 -410.01598 -410.01598 -1.7047909 -1.5145218 -1.1580971 -2.4417536 -410.01598 0 556200 -410.01598 -410.01598 0.00038704779 0.0095084214 0.013273478 -0.021620756 -410.01598 0 556300 -410.01598 -410.01598 -0.00033454763 -0.00019061896 -0.0047608915 0.0039478676 -410.01598 0 556326 -410.01598 -410.01598 0.0056869533 0.0041318993 0.0073658115 0.0055631491 -410.01598 0 Loop time of 0.401007 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.011728389 -410.015981796 -410.015981796 Force two-norm initial, final = 0.88532 8.69243e-06 Force max component initial, final = 0.839928 6.30805e-06 Final line search alpha, max atom move = 1 6.30805e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32479 | 0.32479 | 0.32479 | 0.0 | 80.99 Neigh | 0.020353 | 0.020353 | 0.020353 | 0.0 | 5.08 Comm | 0.014576 | 0.014576 | 0.014576 | 0.0 | 3.63 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.13 Other | | 0.04061 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556326 -410.09841 -410.09841 -308.25273 159.68056 -32.549791 -1051.889 -410.09841 0 556400 -410.10324 -410.10324 11.301475 20.44698 8.969505 4.4879406 -410.10324 0 556500 -410.10337 -410.10337 3.236018 7.4623553 25.351802 -23.106103 -410.10337 0 556600 -410.10337 -410.10337 0.78789369 0.77442979 1.258047 0.33120431 -410.10337 0 556700 -410.10337 -410.10337 -0.020904475 -0.053545103 -0.024618408 0.015450087 -410.10337 0 556800 -410.10337 -410.10337 0.00023252816 -0.00059908822 0.0020316817 -0.00073500903 -410.10337 0 556803 -410.10337 -410.10337 -0.00058611562 0.0049292879 -0.0014211746 -0.0052664603 -410.10337 0 Loop time of 0.341492 on 1 procs for 477 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.09840619 -410.103374078 -410.103374078 Force two-norm initial, final = 0.947606 6.3814e-06 Force max component initial, final = 0.900835 4.51107e-06 Final line search alpha, max atom move = 1 4.51107e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25932 | 0.25932 | 0.25932 | 0.0 | 75.94 Neigh | 0.035172 | 0.035172 | 0.035172 | 0.0 | 10.30 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 3.80 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.13 Other | | 0.03351 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556803 -410.187 -410.187 -263.39985 173.52735 -14.958127 -948.76879 -410.187 0 556900 -410.1915 -410.1915 -50.35455 -70.253257 -12.048502 -68.76189 -410.1915 0 557000 -410.19152 -410.19152 -0.27897592 0.323731 -0.69138939 -0.46926937 -410.19152 0 557100 -410.19152 -410.19152 0.042528861 0.057560871 -0.00068882197 0.070714535 -410.19152 0 557121 -410.19152 -410.19152 -0.0035136899 -0.042630545 0.010706972 0.021382504 -410.19152 0 Loop time of 0.224726 on 1 procs for 318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1870028 -410.191517815 -410.191517815 Force two-norm initial, final = 0.864069 4.27101e-05 Force max component initial, final = 0.812282 3.64799e-05 Final line search alpha, max atom move = 1 3.64799e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17101 | 0.17101 | 0.17101 | 0.0 | 76.10 Neigh | 0.023129 | 0.023129 | 0.023129 | 0.0 | 10.29 Comm | 0.0083363 | 0.0083363 | 0.0083363 | 0.0 | 3.71 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.13 Other | | 0.02188 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557121 -410.27062 -410.27062 -241.0769 141.24834 9.7668982 -874.24595 -410.27062 0 557200 -410.27457 -410.27457 -21.844852 -35.352405 -6.973582 -23.208571 -410.27457 0 557300 -410.27464 -410.27464 1.0263875 -1.3540361 -1.4378019 5.8710004 -410.27464 0 557400 -410.27464 -410.27464 0.67454905 0.40309574 0.65223884 0.96831256 -410.27464 0 557500 -410.27464 -410.27464 0.0046688117 -0.070861107 -0.00036235662 0.085229899 -410.27464 0 557600 -410.27464 -410.27464 0.0029174184 0.0024781754 0.0029559054 0.0033181745 -410.27464 0 557700 -410.27464 -410.27464 0.00010923251 6.1879063e-05 0.00018939292 7.6425545e-05 -410.27464 0 557786 -410.27464 -410.27464 2.8114306e-05 -3.7440069e-06 2.3198702e-05 6.4888224e-05 -410.27464 0 Loop time of 0.451658 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270623652 -410.274636615 -410.274636615 Force two-norm initial, final = 0.794876 5.94901e-08 Force max component initial, final = 0.748292 5.55516e-08 Final line search alpha, max atom move = 1 5.55516e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35666 | 0.35666 | 0.35666 | 0.0 | 78.97 Neigh | 0.032037 | 0.032037 | 0.032037 | 0.0 | 7.09 Comm | 0.016428 | 0.016428 | 0.016428 | 0.0 | 3.64 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.14 Other | | 0.04581 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557786 -410.34388 -410.34388 -200.79819 111.55571 -34.127014 -679.82327 -410.34388 0 557800 -410.34631 -410.34631 51.270388 122.90926 19.078246 11.823662 -410.34631 0 557900 -410.34672 -410.34672 -20.074864 -11.525231 -13.662852 -35.036508 -410.34672 0 558000 -410.34673 -410.34673 0.76230864 1.1693521 0.55426766 0.56330621 -410.34673 0 558100 -410.34673 -410.34673 0.86842314 -0.21635587 1.9663283 0.85529695 -410.34673 0 558200 -410.34673 -410.34673 -0.0069293844 0.015204201 0.0055848322 -0.041577187 -410.34673 0 558300 -410.34673 -410.34673 0.00022156549 0.00083332556 -0.0012286805 0.0010600514 -410.34673 0 558400 -410.34673 -410.34673 2.7143675e-06 3.1391602e-06 -8.5076952e-07 5.8547119e-06 -410.34673 0 558500 -410.34673 -410.34673 -2.8434172e-06 -3.2642134e-06 -2.3808856e-06 -2.8851527e-06 -410.34673 0 558600 -410.34673 -410.34673 -1.3986391e-08 -5.4702296e-09 -2.9666179e-08 -6.8227629e-09 -410.34673 0 558700 -410.34673 -410.34673 4.0978656e-10 -6.097018e-09 2.6097069e-09 4.7166708e-09 -410.34673 0 558702 -410.34673 -410.34673 -6.0102092e-09 -1.2668856e-09 -6.2091658e-11 -1.670165e-08 -410.34673 0 Loop time of 0.596881 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343880181 -410.346733631 -410.346733631 Force two-norm initial, final = 0.625501 1.45264e-11 Force max component initial, final = 0.581749 1.42944e-11 Final line search alpha, max atom move = 1 1.42944e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48367 | 0.48367 | 0.48367 | 0.0 | 81.03 Neigh | 0.029416 | 0.029416 | 0.029416 | 0.0 | 4.93 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 3.54 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.15 Other | | 0.06163 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558702 -410.39994 -410.39994 -135.83082 19.870922 60.682962 -488.04635 -410.39994 0 558800 -410.40146 -410.40146 3.4944771 1.7930342 3.3484871 5.3419101 -410.40146 0 558900 -410.40146 -410.40146 -1.4856833 0.78256549 -0.97446953 -4.265146 -410.40146 0 559000 -410.40147 -410.40147 1.3141174 -0.34247118 1.048641 3.2361824 -410.40147 0 559100 -410.40147 -410.40147 0.28356322 0.34756539 0.30121485 0.20190941 -410.40147 0 559200 -410.40147 -410.40147 0.0068980213 0.033318849 0.090611169 -0.10323595 -410.40147 0 559300 -410.40147 -410.40147 -0.0064403959 -0.0098289137 -0.0043902455 -0.0051020285 -410.40147 0 559400 -410.40147 -410.40147 3.3755042e-05 6.6388371e-05 9.8449944e-05 -6.357319e-05 -410.40147 0 559500 -410.40147 -410.40147 6.3144871e-10 1.6751112e-07 -4.7445279e-08 -1.181715e-07 -410.40147 0 559585 -410.40147 -410.40147 1.0518787e-09 -4.1032452e-10 -3.1997947e-10 3.8859402e-09 -410.40147 0 Loop time of 0.572747 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39994306 -410.401466224 -410.401466224 Force two-norm initial, final = 0.448363 6.07945e-12 Force max component initial, final = 0.417561 3.32518e-12 Final line search alpha, max atom move = 1 3.32518e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4683 | 0.4683 | 0.4683 | 0.0 | 81.76 Neigh | 0.024354 | 0.024354 | 0.024354 | 0.0 | 4.25 Comm | 0.0199 | 0.0199 | 0.0199 | 0.0 | 3.47 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.14 Other | | 0.05929 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559585 -410.43433 -410.43433 -76.719978 -66.129872 96.216797 -260.24686 -410.43433 0 559600 -410.43479 -410.43479 14.379004 9.4406495 18.3991 15.297262 -410.43479 0 559700 -410.43482 -410.43482 -2.4955363 -1.2024972 -5.9676787 -0.31643309 -410.43482 0 559800 -410.43483 -410.43483 -0.59215167 -0.19294466 -1.0202069 -0.56330342 -410.43483 0 559900 -410.43483 -410.43483 -0.70148574 -0.2329051 -0.44477249 -1.4267796 -410.43483 0 560000 -410.43483 -410.43483 0.04379333 -0.013581081 0.059072964 0.085888107 -410.43483 0 560100 -410.43483 -410.43483 0.0045549511 0.0034304343 0.0052155173 0.0050189018 -410.43483 0 560200 -410.43483 -410.43483 3.4741523e-05 0.00010056222 7.7899247e-05 -7.4236899e-05 -410.43483 0 560300 -410.43483 -410.43483 1.7112936e-05 1.4816419e-05 1.6582106e-05 1.9940283e-05 -410.43483 0 560400 -410.43483 -410.43483 -2.027731e-08 -6.3712596e-09 3.547418e-08 -8.9934851e-08 -410.43483 0 560500 -410.43483 -410.43483 -3.807269e-10 4.8111885e-10 3.6139481e-09 -5.2372476e-09 -410.43483 0 560600 -410.43483 -410.43483 3.0947329e-09 5.2886083e-09 1.7042202e-09 2.2913701e-09 -410.43483 0 560608 -410.43483 -410.43483 -1.2371106e-10 1.4070962e-10 2.9201343e-10 -8.0385623e-10 -410.43483 0 Loop time of 0.658125 on 1 procs for 1023 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434333808 -410.434825669 -410.434825669 Force two-norm initial, final = 0.260711 1.65948e-12 Force max component initial, final = 0.222627 6.87703e-13 Final line search alpha, max atom move = 1 6.87703e-13 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5502 | 0.5502 | 0.5502 | 0.0 | 83.60 Neigh | 0.01354 | 0.01354 | 0.01354 | 0.0 | 2.06 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 3.44 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.04 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.15 Other | | 0.07054 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560608 -410.44314 -410.44314 -27.560795 -158.55846 154.38746 -78.51138 -410.44314 0 560700 -410.44321 -410.44321 -0.3218464 -0.45733644 -1.0626643 0.55446152 -410.44321 0 560800 -410.44321 -410.44321 -1.5962372 -2.1981916 -2.1509303 -0.43958956 -410.44321 0 560900 -410.44321 -410.44321 -0.56700808 -0.71971669 -0.47892954 -0.50237801 -410.44321 0 561000 -410.44321 -410.44321 -0.35075396 -0.35222992 -0.36628878 -0.33374318 -410.44321 0 561100 -410.44321 -410.44321 0.0019467667 0.00061420269 -7.6587222e-05 0.0053026846 -410.44321 0 561200 -410.44321 -410.44321 9.7170486e-06 4.1026223e-06 2.5855316e-06 2.2462992e-05 -410.44321 0 561292 -410.44321 -410.44321 5.5234697e-07 3.2889406e-07 8.4679068e-07 4.8135616e-07 -410.44321 0 Loop time of 0.42061 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443135992 -410.443210718 -410.443210718 Force two-norm initial, final = 0.202993 8.8123e-10 Force max component initial, final = 0.13563 7.24225e-10 Final line search alpha, max atom move = 1 7.24225e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35363 | 0.35363 | 0.35363 | 0.0 | 84.08 Neigh | 0.0073721 | 0.0073721 | 0.0073721 | 0.0 | 1.75 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 3.39 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.16 Other | | 0.0446 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561292 -410.42742 -410.42742 44.310235 -230.48583 187.60272 175.81381 -410.42742 0 561300 -410.42758 -410.42758 12.51114 29.185682 -3.2997354 11.647474 -410.42758 0 561400 -410.42763 -410.42763 -0.91629987 -0.72339282 -0.98787289 -1.0376339 -410.42763 0 561500 -410.42763 -410.42763 -0.021351052 -0.0021433504 -0.12664458 0.064734777 -410.42763 0 561600 -410.42763 -410.42763 0.015882969 0.018175738 0.021121315 0.0083518534 -410.42763 0 561700 -410.42763 -410.42763 5.4701217e-07 -7.6383338e-06 8.4158868e-06 8.6348356e-07 -410.42763 0 561800 -410.42763 -410.42763 -2.163319e-08 -3.7141755e-08 -7.6730051e-09 -2.0084811e-08 -410.42763 0 561869 -410.42763 -410.42763 1.4348773e-09 3.2958821e-09 7.3931959e-10 2.6943012e-10 -410.42763 0 Loop time of 0.41194 on 1 procs for 577 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427416496 -410.427632572 -410.427632572 Force two-norm initial, final = 0.3001 3.80429e-12 Force max component initial, final = 0.197152 2.81992e-12 Final line search alpha, max atom move = 1 2.81992e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34267 | 0.34267 | 0.34267 | 0.0 | 83.18 Neigh | 0.01028 | 0.01028 | 0.01028 | 0.0 | 2.50 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 3.40 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.14 Other | | 0.0443 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561869 -410.3921 -410.3921 60.882759 -293.30292 184.65922 291.29198 -410.3921 0 561900 -410.3927 -410.3927 0.98687183 -8.3106727 37.011032 -25.739744 -410.3927 0 562000 -410.39272 -410.39272 -1.6397767 0.95052532 -0.86654573 -5.0033097 -410.39272 0 562100 -410.39272 -410.39272 -0.17305435 -0.069109132 -0.24711563 -0.20293829 -410.39272 0 562200 -410.39272 -410.39272 -0.037673297 -0.0026605802 0.30443882 -0.41479813 -410.39272 0 562300 -410.39272 -410.39272 0.00037476656 -0.00088499851 0.001683221 0.00032607725 -410.39272 0 562400 -410.39272 -410.39272 -1.2908441e-07 -9.9428998e-07 2.0252774e-06 -1.4182406e-06 -410.39272 0 562500 -410.39272 -410.39272 -1.9904444e-08 -3.1941363e-08 -3.8727083e-09 -2.3899262e-08 -410.39272 0 562561 -410.39272 -410.39272 -7.401132e-10 -2.65609e-10 2.005715e-10 -2.1553021e-09 -410.39272 0 Loop time of 0.458681 on 1 procs for 692 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392101244 -410.392724028 -410.392724028 Force two-norm initial, final = 0.400461 2.92157e-12 Force max component initial, final = 0.250893 1.84347e-12 Final line search alpha, max atom move = 1 1.84347e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38262 | 0.38262 | 0.38262 | 0.0 | 83.42 Neigh | 0.011873 | 0.011873 | 0.011873 | 0.0 | 2.59 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 3.32 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.14 Other | | 0.0482 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562561 -410.34336 -410.34336 99.610242 -321.97567 189.9729 430.8335 -410.34336 0 562600 -410.34455 -410.34455 3.4622026 38.123617 -3.8019259 -23.935083 -410.34455 0 562700 -410.34462 -410.34462 -17.337664 -20.704329 -20.219594 -11.089069 -410.34462 0 562800 -410.34462 -410.34462 0.45854124 -0.46885662 0.56547302 1.2790073 -410.34462 0 562900 -410.34462 -410.34462 -1.025223 -0.59745158 -1.1789282 -1.2992892 -410.34462 0 563000 -410.34462 -410.34462 -0.019227152 -0.010051398 -0.021733154 -0.025896904 -410.34462 0 563100 -410.34462 -410.34462 0.00023895556 -0.00042210697 -3.0723698e-05 0.0011696973 -410.34462 0 563200 -410.34462 -410.34462 2.6541015e-06 -3.1578225e-06 0.00019555746 -0.00018443734 -410.34462 0 563300 -410.34462 -410.34462 1.6911106e-08 1.9078394e-08 4.6133888e-08 -1.4478965e-08 -410.34462 0 563400 -410.34462 -410.34462 2.3901641e-08 2.278987e-08 1.2915151e-08 3.5999902e-08 -410.34462 0 563401 -410.34462 -410.34462 -8.8603329e-09 -1.2881242e-08 -1.2940294e-08 -7.5946336e-10 -410.34462 0 Loop time of 0.544726 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343364493 -410.344622226 -410.344622226 Force two-norm initial, final = 0.5085 2.47393e-11 Force max component initial, final = 0.368555 1.10693e-11 Final line search alpha, max atom move = 1 1.10693e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4366 | 0.4366 | 0.4366 | 0.0 | 80.15 Neigh | 0.033357 | 0.033357 | 0.033357 | 0.0 | 6.12 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 3.53 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.13 Other | | 0.05467 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 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 = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563401 -410.28839 -410.28839 124.90971 -321.94878 184.23279 512.44513 -410.28839 0 563500 -410.28997 -410.28997 1.3864949 3.4583283 4.2300593 -3.5289028 -410.28997 0 563600 -410.28997 -410.28997 -0.0034655589 2.0896758 0.6495674 -2.7496398 -410.28997 0 563700 -410.28997 -410.28997 2.8522076 4.1793066 2.3123091 2.0650072 -410.28997 0 563800 -410.28997 -410.28997 -0.44535595 -0.095914346 -0.32091202 -0.91924148 -410.28997 0 563900 -410.28997 -410.28997 -0.00059983841 0.0049114638 0.0016767996 -0.0083877786 -410.28997 0 564000 -410.28997 -410.28997 0.0014871004 0.0013594794 0.0015464604 0.0015553615 -410.28997 0 564100 -410.28997 -410.28997 -0.00027495441 -9.6002189e-05 -0.00082293014 9.4069096e-05 -410.28997 0 564200 -410.28997 -410.28997 3.096313e-08 -3.6137517e-07 5.4729339e-07 -9.3028834e-08 -410.28997 0 564235 -410.28997 -410.28997 1.2257269e-09 1.0244003e-08 -7.087734e-09 5.2091147e-10 -410.28997 0 Loop time of 0.511406 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288391387 -410.289971013 -410.289971013 Force two-norm initial, final = 0.565234 1.96564e-11 Force max component initial, final = 0.438422 8.76757e-12 Final line search alpha, max atom move = 1 8.76757e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42508 | 0.42508 | 0.42508 | 0.0 | 83.12 Neigh | 0.015276 | 0.015276 | 0.015276 | 0.0 | 2.99 Comm | 0.017564 | 0.017564 | 0.017564 | 0.0 | 3.43 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.13 Other | | 0.05269 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564235 -410.2324 -410.2324 174.53976 -292.7695 191.44335 624.94544 -410.2324 0 564300 -410.23423 -410.23423 -13.939765 -9.4884028 -14.674965 -17.655926 -410.23423 0 564400 -410.23425 -410.23425 1.7605254 1.2911514 3.9699612 0.020463658 -410.23425 0 564500 -410.23426 -410.23426 3.3048974 5.6662873 4.1899477 0.058457278 -410.23426 0 564600 -410.23426 -410.23426 -0.098207975 0.60740151 0.66299682 -1.5650223 -410.23426 0 564700 -410.23427 -410.23427 0.63676196 0.26438177 0.28746762 1.3584365 -410.23427 0 564800 -410.23427 -410.23427 -0.21172675 -0.24389797 -0.19729731 -0.19398496 -410.23427 0 564900 -410.23427 -410.23427 0.0098654057 0.0092996328 0.027193003 -0.0068964192 -410.23427 0 565000 -410.23427 -410.23427 0.00015296226 -0.0027160278 0.0012587348 0.0019161798 -410.23427 0 565100 -410.23427 -410.23427 -1.0530385e-07 -6.3399666e-07 -1.1395767e-06 1.4576618e-06 -410.23427 0 565200 -410.23427 -410.23427 -1.2623019e-10 -4.5620199e-09 1.5021537e-09 2.6811756e-09 -410.23427 0 565223 -410.23427 -410.23427 -2.7122308e-09 6.5580724e-11 -7.5681355e-09 -6.3413755e-10 -410.23427 0 Loop time of 0.598152 on 1 procs for 988 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232398061 -410.234266336 -410.234266336 Force two-norm initial, final = 0.636585 8.58833e-12 Force max component initial, final = 0.534729 6.47584e-12 Final line search alpha, max atom move = 1 6.47584e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49153 | 0.49153 | 0.49153 | 0.0 | 82.17 Neigh | 0.024992 | 0.024992 | 0.024992 | 0.0 | 4.18 Comm | 0.020722 | 0.020722 | 0.020722 | 0.0 | 3.46 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.14 Other | | 0.05995 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565223 -410.1806 -410.1806 165.93122 -255.892 166.40205 587.28361 -410.1806 0 565300 -410.18218 -410.18218 -0.84363541 8.3301733 5.1307925 -15.991872 -410.18218 0 565400 -410.18221 -410.18221 0.36423787 -0.039930211 -0.13447591 1.2671197 -410.18221 0 565500 -410.18221 -410.18221 -0.0061573617 -0.010807805 0.0021168397 -0.0097811201 -410.18221 0 565600 -410.18221 -410.18221 2.7581138e-06 0.00063779359 -0.00019255313 -0.00043696611 -410.18221 0 565683 -410.18221 -410.18221 4.8600626e-08 3.7372832e-07 -2.1989415e-07 -8.0322932e-09 -410.18221 0 Loop time of 0.274588 on 1 procs for 460 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.180599618 -410.182214433 -410.182214433 Force two-norm initial, final = 0.588618 3.72206e-10 Force max component initial, final = 0.502578 3.19936e-10 Final line search alpha, max atom move = 1 3.19936e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22591 | 0.22591 | 0.22591 | 0.0 | 82.27 Neigh | 0.011244 | 0.011244 | 0.011244 | 0.0 | 4.09 Comm | 0.009536 | 0.009536 | 0.009536 | 0.0 | 3.47 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.15 Other | | 0.02742 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565683 -410.1368 -410.1368 186.2386 -122.28389 150.65211 530.34756 -410.1368 0 565700 -410.13795 -410.13795 -27.475708 -4.5447207 -42.855171 -35.027231 -410.13795 0 565800 -410.13808 -410.13808 -1.6663502 -1.9743489 -1.8781023 -1.1465994 -410.13808 0 565900 -410.13809 -410.13809 -2.6278049 -2.0147592 -3.385711 -2.4829447 -410.13809 0 566000 -410.13809 -410.13809 -0.025083252 -0.19882703 0.16251152 -0.038934251 -410.13809 0 566100 -410.13809 -410.13809 0.00032432106 0.0028211236 0.0029798595 -0.0048280199 -410.13809 0 566200 -410.13809 -410.13809 1.4008303e-05 2.0118777e-05 1.0100897e-05 1.1805234e-05 -410.13809 0 566300 -410.13809 -410.13809 4.1476285e-09 6.4737122e-09 5.8810699e-09 8.8103578e-11 -410.13809 0 566400 -410.13809 -410.13809 9.1524965e-10 2.5518262e-09 -1.3927401e-09 1.5866628e-09 -410.13809 0 566484 -410.13809 -410.13809 2.7224849e-09 1.3834912e-09 1.5767209e-09 5.2072425e-09 -410.13809 0 Loop time of 0.493387 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136795365 -410.138086693 -410.138086693 Force two-norm initial, final = 0.504185 4.94418e-12 Force max component initial, final = 0.453919 4.45653e-12 Final line search alpha, max atom move = 1 4.45653e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40321 | 0.40321 | 0.40321 | 0.0 | 81.72 Neigh | 0.022354 | 0.022354 | 0.022354 | 0.0 | 4.53 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 3.48 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.14 Other | | 0.04983 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566484 -410.10344 -410.10344 109.82264 -161.0371 99.509295 390.99573 -410.10344 0 566500 -410.10405 -410.10405 -35.552293 -54.859456 1.6196848 -53.417109 -410.10405 0 566600 -410.10414 -410.10414 0.38371819 1.0145085 -2.4767249 2.6133709 -410.10414 0 566700 -410.10414 -410.10414 0.37343705 0.3244867 0.57258927 0.22323517 -410.10414 0 566778 -410.10414 -410.10414 0.10084579 0.016118783 0.13101409 0.1554045 -410.10414 0 Loop time of 0.183392 on 1 procs for 294 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.103437175 -410.10414033 -410.10414033 Force two-norm initial, final = 0.386324 0.000201152 Force max component initial, final = 0.334702 0.00013302 Final line search alpha, max atom move = 1 0.00013302 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.146 | 0.146 | 0.146 | 0.0 | 79.61 Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 6.94 Comm | 0.0065238 | 0.0065238 | 0.0065238 | 0.0 | 3.56 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.14 Other | | 0.01784 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566778 -410.08059 -410.08059 73.990331 -103.29643 64.13277 261.13465 -410.08059 0 566800 -410.08087 -410.08087 6.5630742 6.0262067 6.1390831 7.5239327 -410.08087 0 566900 -410.0809 -410.0809 0.36216532 0.14729049 1.7618746 -0.82266912 -410.0809 0 567000 -410.0809 -410.0809 -0.13480042 0.84564126 -1.1492216 -0.1008209 -410.0809 0 567100 -410.0809 -410.0809 -0.020793552 -0.019725098 -0.01128262 -0.031372937 -410.0809 0 567200 -410.0809 -410.0809 -0.00019270924 -0.00010423304 -0.00026785574 -0.00020603894 -410.0809 0 567300 -410.0809 -410.0809 -1.6362388e-07 -1.0687847e-07 -1.1951549e-07 -2.6447766e-07 -410.0809 0 567400 -410.0809 -410.0809 4.8987502e-08 3.2166892e-08 7.7718525e-08 3.7077087e-08 -410.0809 0 567500 -410.0809 -410.0809 1.7769211e-09 1.2320629e-09 2.1645308e-09 1.9341694e-09 -410.0809 0 567562 -410.0809 -410.0809 -1.0834744e-09 -1.3709922e-09 -1.094552e-09 -7.8487888e-10 -410.0809 0 Loop time of 0.462608 on 1 procs for 784 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.080585471 -410.080898193 -410.080898193 Force two-norm initial, final = 0.256212 1.91096e-12 Force max component initial, final = 0.22356 1.17389e-12 Final line search alpha, max atom move = 1 1.17389e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38862 | 0.38862 | 0.38862 | 0.0 | 84.01 Neigh | 0.0088973 | 0.0088973 | 0.0088973 | 0.0 | 1.92 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 3.45 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.14 Other | | 0.04831 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567562 -410.0702 -410.0702 83.32483 67.504037 32.557543 149.91291 -410.0702 0 567600 -410.0703 -410.0703 7.3940215 13.470701 -2.3420239 11.053387 -410.0703 0 567700 -410.0703 -410.0703 -0.11081809 -0.041572458 -0.13887153 -0.15201027 -410.0703 0 567800 -410.0703 -410.0703 -0.0001715024 0.0012922181 -0.0016379589 -0.00016876636 -410.0703 0 567897 -410.0703 -410.0703 -0.00015743172 -0.001204646 -0.00015307018 0.00088542104 -410.0703 0 Loop time of 0.202471 on 1 procs for 335 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.070197307 -410.070302901 -410.070302901 Force two-norm initial, final = 0.14894 1.3636e-06 Force max component initial, final = 0.12835 1.03141e-06 Final line search alpha, max atom move = 1 1.03141e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16665 | 0.16665 | 0.16665 | 0.0 | 82.31 Neigh | 0.0076277 | 0.0076277 | 0.0076277 | 0.0 | 3.77 Comm | 0.0069809 | 0.0069809 | 0.0069809 | 0.0 | 3.45 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.14 Other | | 0.02088 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567897 -410.07206 -410.07206 -29.948718 -42.667797 -9.4396137 -37.738743 -410.07206 0 567900 -410.07206 -410.07206 61.162323 114.47166 12.651804 56.363509 -410.07206 0 568000 -410.07208 -410.07208 -0.29347108 -0.60502199 -0.59553589 0.32014463 -410.07208 0 568100 -410.07208 -410.07208 -0.35137775 -0.13399595 -0.23737439 -0.68276292 -410.07208 0 568200 -410.07208 -410.07208 0.039160501 -0.075974999 -0.36396851 0.55742501 -410.07208 0 568300 -410.07208 -410.07208 2.6842367e-05 0.041398423 -0.0041393389 -0.037178557 -410.07208 0 568400 -410.07208 -410.07208 -5.2193321e-05 -2.9109925e-05 -9.6505219e-05 -3.096482e-05 -410.07208 0 568500 -410.07208 -410.07208 -1.0802793e-07 -3.3324253e-06 -3.6711275e-06 6.679469e-06 -410.07208 0 568525 -410.07208 -410.07208 -5.9732862e-06 -4.4198429e-06 -1.025521e-05 -3.2448052e-06 -410.07208 0 Loop time of 0.358055 on 1 procs for 628 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072056492 -410.072079452 -410.072079452 Force two-norm initial, final = 0.0530503 1.08394e-08 Force max component initial, final = 0.0365332 8.78048e-09 Final line search alpha, max atom move = 1 8.78048e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3055 | 0.3055 | 0.3055 | 0.0 | 85.32 Neigh | 0.002501 | 0.002501 | 0.002501 | 0.0 | 0.70 Comm | 0.011969 | 0.011969 | 0.011969 | 0.0 | 3.34 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.14 Other | | 0.03747 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568525 -410.08657 -410.08657 -66.38749 22.976183 -44.259959 -177.8787 -410.08657 0 568600 -410.08672 -410.08672 4.4005115 4.6656113 3.2649179 5.2710053 -410.08672 0 568700 -410.08672 -410.08672 0.20597276 0.78935335 0.11840353 -0.28983859 -410.08672 0 568800 -410.08672 -410.08672 0.05235813 0.28565974 -0.022307428 -0.10627792 -410.08672 0 568900 -410.08672 -410.08672 0.084695392 0.22290881 0.13830988 -0.10713251 -410.08672 0 569000 -410.08672 -410.08672 0.00054374286 0.0002299657 -0.00017825871 0.0015795216 -410.08672 0 569100 -410.08672 -410.08672 4.5112917e-05 8.2522732e-06 3.3583592e-05 9.3502886e-05 -410.08672 0 569200 -410.08672 -410.08672 1.0915112e-07 1.2122856e-07 1.2128653e-07 8.4938267e-08 -410.08672 0 569300 -410.08672 -410.08672 3.6338751e-08 4.7176369e-08 8.5207806e-09 5.3319102e-08 -410.08672 0 569400 -410.08672 -410.08672 2.5323056e-09 -1.0677144e-09 7.5891281e-09 1.075503e-09 -410.08672 0 569500 -410.08672 -410.08672 -5.131321e-10 -8.1757469e-09 2.6549487e-09 3.9814019e-09 -410.08672 0 Loop time of 0.580443 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.086568512 -410.086724996 -410.086724996 Force two-norm initial, final = 0.165895 8.22518e-12 Force max component initial, final = 0.152301 6.99956e-12 Final line search alpha, max atom move = 1 6.99956e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49159 | 0.49159 | 0.49159 | 0.0 | 84.69 Neigh | 0.006397 | 0.006397 | 0.006397 | 0.0 | 1.10 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.40 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.14 Other | | 0.06172 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569500 -410.11282 -410.11282 -37.996187 142.67004 -60.4095 -196.24911 -410.11282 0 569600 -410.11314 -410.11314 0.76755992 1.3796906 -0.002676131 0.92566532 -410.11314 0 569700 -410.11314 -410.11314 1.2165475 0.97784576 1.9749105 0.69688621 -410.11314 0 569800 -410.11314 -410.11314 0.60752069 0.15703003 0.93201827 0.73351378 -410.11314 0 569900 -410.11314 -410.11314 -0.43761937 -0.24126275 -1.5457681 0.47417272 -410.11314 0 570000 -410.11314 -410.11314 -0.59165615 -0.15906268 -1.3099463 -0.30595947 -410.11314 0 570100 -410.11314 -410.11314 -0.1659021 -0.19670997 -0.098656364 -0.20233996 -410.11314 0 570193 -410.11314 -410.11314 0.031366551 0.046539454 0.026821043 0.020739155 -410.11314 0 Loop time of 0.40693 on 1 procs for 693 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.112818465 -410.113137427 -410.113137427 Force two-norm initial, final = 0.22689 6.40757e-05 Force max component initial, final = 0.16802 3.98395e-05 Final line search alpha, max atom move = 1 3.98395e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34405 | 0.34405 | 0.34405 | 0.0 | 84.55 Neigh | 0.0051966 | 0.0051966 | 0.0051966 | 0.0 | 1.28 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.41 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.14 Other | | 0.04316 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570193 -410.14931 -410.14931 -91.122167 152.64098 -100.47439 -325.53309 -410.14931 0 570200 -410.14988 -410.14988 26.613186 -6.0233995 26.880341 58.982618 -410.14988 0 570300 -410.15006 -410.15006 0.11209317 0.095381156 0.54675656 -0.30585821 -410.15006 0 570400 -410.15006 -410.15006 0.30861113 1.0597027 -1.6077499 1.4738807 -410.15006 0 570500 -410.15006 -410.15006 0.21141485 0.84781976 -0.20879312 -0.0047820756 -410.15006 0 570600 -410.15006 -410.15006 0.013545654 0.21220853 0.07621948 -0.24779104 -410.15006 0 570700 -410.15006 -410.15006 0.00012198866 0.0012952053 -0.00072492901 -0.00020431029 -410.15006 0 570800 -410.15006 -410.15006 -6.5676552e-06 2.2994573e-05 -1.7176681e-05 -2.5520858e-05 -410.15006 0 570900 -410.15006 -410.15006 3.50289e-08 9.944134e-08 6.5182799e-08 -5.9537438e-08 -410.15006 0 571000 -410.15006 -410.15006 -8.8973423e-09 4.7840517e-08 -6.4272544e-08 -1.026e-08 -410.15006 0 571032 -410.15006 -410.15006 5.8723938e-09 4.1859965e-09 7.5395859e-09 5.8915991e-09 -410.15006 0 Loop time of 0.521127 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.149309383 -410.150063814 -410.150063814 Force two-norm initial, final = 0.338257 1.1153e-11 Force max component initial, final = 0.278695 6.45456e-12 Final line search alpha, max atom move = 1 6.45456e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43097 | 0.43097 | 0.43097 | 0.0 | 82.70 Neigh | 0.01482 | 0.01482 | 0.01482 | 0.0 | 2.84 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 3.49 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.14 Other | | 0.05628 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571032 -410.19552 -410.19552 -164.43032 174.00572 -147.45406 -519.8426 -410.19552 0 571100 -410.19685 -410.19685 -36.037233 -18.028133 -70.848153 -19.235413 -410.19685 0 571200 -410.19687 -410.19687 1.4991602 -1.0254334 3.0382461 2.484668 -410.19687 0 571300 -410.19687 -410.19687 -0.032105929 0.010837725 -0.030780993 -0.076374519 -410.19687 0 571400 -410.19687 -410.19687 -0.005284037 0.0017209461 -0.011479261 -0.0060937959 -410.19687 0 571500 -410.19687 -410.19687 -1.6345748e-05 -2.3121893e-05 -4.3387438e-06 -2.1576606e-05 -410.19687 0 571600 -410.19687 -410.19687 3.6657228e-08 5.1494192e-08 2.6975409e-08 3.1502083e-08 -410.19687 0 571700 -410.19687 -410.19687 4.0090435e-09 4.159351e-09 4.6039459e-09 3.2638337e-09 -410.19687 0 571709 -410.19687 -410.19687 -5.0423903e-09 -8.7855019e-09 1.3210892e-09 -7.6627581e-09 -410.19687 0 Loop time of 0.413889 on 1 procs for 677 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.195515834 -410.196867902 -410.196867902 Force two-norm initial, final = 0.506126 1.01898e-11 Force max component initial, final = 0.445007 7.51847e-12 Final line search alpha, max atom move = 1 7.51847e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3399 | 0.3399 | 0.3399 | 0.0 | 82.12 Neigh | 0.015888 | 0.015888 | 0.015888 | 0.0 | 3.84 Comm | 0.014416 | 0.014416 | 0.014416 | 0.0 | 3.48 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.04302 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571709 -410.24772 -410.24772 -157.45357 255.2919 -165.42385 -562.22875 -410.24772 0 571800 -410.24933 -410.24933 -17.443284 -23.604294 -0.069364361 -28.656195 -410.24933 0 571900 -410.24935 -410.24935 2.3540301 2.953887 0.71626675 3.3919367 -410.24935 0 572000 -410.24935 -410.24935 0.16751291 0.5357941 0.063430589 -0.09668595 -410.24935 0 572100 -410.24935 -410.24935 0.56839134 0.49787187 0.82295043 0.38435171 -410.24935 0 572200 -410.24935 -410.24935 -0.00044689263 -0.0054176691 -0.0024845149 0.0065615062 -410.24935 0 572300 -410.24935 -410.24935 -0.00068000623 9.627561e-07 -0.0010061737 -0.0010348077 -410.24935 0 572361 -410.24935 -410.24935 2.2263498e-06 6.3922048e-06 7.698653e-06 -7.4118084e-06 -410.24935 0 Loop time of 0.413848 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.247719002 -410.24934755 -410.24934755 Force two-norm initial, final = 0.568547 1.36977e-08 Force max component initial, final = 0.481221 6.58911e-09 Final line search alpha, max atom move = 1 6.58911e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32539 | 0.32539 | 0.32539 | 0.0 | 78.63 Neigh | 0.031341 | 0.031341 | 0.031341 | 0.0 | 7.57 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 3.66 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.14 Other | | 0.04131 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572361 -410.30242 -410.30242 -206.58229 250.08858 -188.84882 -680.98664 -410.30242 0 572400 -410.30442 -410.30442 -2.8142134 5.7360766 -2.3882609 -11.790456 -410.30442 0 572500 -410.30452 -410.30452 -16.824825 -18.51505 -12.167686 -19.79174 -410.30452 0 572600 -410.30452 -410.30452 0.36902883 0.36519511 0.71009721 0.031794164 -410.30452 0 572700 -410.30452 -410.30452 0.16894313 0.52671928 0.097931904 -0.11782179 -410.30452 0 572800 -410.30452 -410.30452 0.060062982 -0.16564986 0.014168992 0.33166981 -410.30452 0 572900 -410.30452 -410.30452 0.00025209277 -0.00071856582 0.0018609335 -0.00038608942 -410.30452 0 573000 -410.30452 -410.30452 -6.21483e-07 2.8282717e-05 2.8912854e-06 -3.3038452e-05 -410.30452 0 573100 -410.30452 -410.30452 2.0479296e-07 -2.695549e-06 4.3052176e-07 2.8794062e-06 -410.30452 0 573167 -410.30452 -410.30452 -1.4494168e-09 4.4616426e-10 -2.3551005e-09 -2.4393143e-09 -410.30452 0 Loop time of 0.522044 on 1 procs for 806 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302420441 -410.304519356 -410.304519356 Force two-norm initial, final = 0.663057 8.18388e-12 Force max component initial, final = 0.582784 2.36401e-12 Final line search alpha, max atom move = 1 2.36401e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42609 | 0.42609 | 0.42609 | 0.0 | 81.62 Neigh | 0.021135 | 0.021135 | 0.021135 | 0.0 | 4.05 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 3.55 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.14 Other | | 0.05542 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573167 -410.35541 -410.35541 -198.03461 260.39936 -201.91785 -652.58534 -410.35541 0 573200 -410.35716 -410.35716 -28.509646 -24.078649 -13.989787 -47.460501 -410.35716 0 573300 -410.35734 -410.35734 1.1560981 6.2992008 -9.3210376 6.4901312 -410.35734 0 573400 -410.35734 -410.35734 0.11982538 0.39005599 0.060997355 -0.091577214 -410.35734 0 573500 -410.35734 -410.35734 0.016261423 -0.049275059 0.087305236 0.010754091 -410.35734 0 573591 -410.35734 -410.35734 0.00027488146 0.0052936753 -0.0062794409 0.00181041 -410.35734 0 Loop time of 0.355625 on 1 procs for 424 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355405141 -410.357344182 -410.357344182 Force two-norm initial, final = 0.645633 8.45112e-06 Force max component initial, final = 0.55838 5.37274e-06 Final line search alpha, max atom move = 1 5.37274e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27822 | 0.27822 | 0.27822 | 0.0 | 78.23 Neigh | 0.039291 | 0.039291 | 0.039291 | 0.0 | 11.05 Comm | 0.010507 | 0.010507 | 0.010507 | 0.0 | 2.95 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.10 Other | | 0.02718 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573591 -410.39929 -410.39929 -125.03121 282.13999 -201.56177 -455.67183 -410.39929 0 573600 -410.40011 -410.40011 102.02102 157.04016 67.207166 81.815719 -410.40011 0 573700 -410.40041 -410.40041 -0.91186587 -4.2843787 1.122597 0.42618405 -410.40041 0 573800 -410.40042 -410.40042 -2.3174658 -0.65412302 -2.0456483 -4.2526261 -410.40042 0 573900 -410.40042 -410.40042 -0.035300403 -0.073903639 -0.26107244 0.22907487 -410.40042 0 573963 -410.40042 -410.40042 0.00032738606 -0.00061466627 0.0012093098 0.00038751461 -410.40042 0 Loop time of 0.234442 on 1 procs for 372 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399290949 -410.400417365 -410.400417365 Force two-norm initial, final = 0.505941 2.76443e-06 Force max component initial, final = 0.389828 1.03462e-06 Final line search alpha, max atom move = 1 1.03462e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18964 | 0.18964 | 0.18964 | 0.0 | 80.89 Neigh | 0.011139 | 0.011139 | 0.011139 | 0.0 | 4.75 Comm | 0.0089068 | 0.0089068 | 0.0089068 | 0.0 | 3.80 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.15 Other | | 0.02436 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573963 -410.42665 -410.42665 -76.639568 248.81258 -191.93739 -286.79389 -410.42665 0 574000 -410.42712 -410.42712 -5.5188417 -0.69996966 -0.019148389 -15.837407 -410.42712 0 574100 -410.42714 -410.42714 -0.75243266 -5.9996203 -2.1952849 5.9376072 -410.42714 0 574200 -410.42714 -410.42714 0.027675899 -0.31107297 -0.0019495451 0.39605022 -410.42714 0 574300 -410.42714 -410.42714 0.019093983 -0.18244212 0.30539681 -0.065672748 -410.42714 0 574400 -410.42714 -410.42714 0.015855343 0.013988995 0.017779258 0.015797776 -410.42714 0 574500 -410.42714 -410.42714 3.526561e-06 3.2638848e-06 5.0076786e-06 2.3081197e-06 -410.42714 0 574600 -410.42714 -410.42714 2.5902412e-06 2.9914562e-06 3.6574849e-06 1.1217825e-06 -410.42714 0 574700 -410.42714 -410.42714 3.7984632e-09 4.4346043e-09 6.2870896e-09 6.7369555e-10 -410.42714 0 574800 -410.42714 -410.42714 1.1496234e-08 6.106908e-09 2.494096e-08 3.4408351e-09 -410.42714 0 574863 -410.42714 -410.42714 -9.8890425e-09 -1.4526421e-08 6.4249414e-09 -2.1565648e-08 -410.42714 0 Loop time of 0.587955 on 1 procs for 900 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426653557 -410.42714082 -410.42714082 Force two-norm initial, final = 0.373024 2.31428e-11 Force max component initial, final = 0.245327 1.84491e-11 Final line search alpha, max atom move = 1 1.84491e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47363 | 0.47363 | 0.47363 | 0.0 | 80.56 Neigh | 0.018015 | 0.018015 | 0.018015 | 0.0 | 3.06 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 3.34 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.14 Other | | 0.07573 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574863 -410.43243 -410.43243 -20.41672 201.51162 -184.17505 -78.586732 -410.43243 0 574900 -410.43251 -410.43251 -0.62989172 -0.3222971 -0.44277981 -1.1245983 -410.43251 0 575000 -410.43251 -410.43251 -0.28655063 0.8109725 -0.87088967 -0.79973474 -410.43251 0 575100 -410.43251 -410.43251 0.88840256 0.28973985 1.3309407 1.0445271 -410.43251 0 575200 -410.43251 -410.43251 -0.1386191 -0.573305 0.35981337 -0.20236567 -410.43251 0 575300 -410.43251 -410.43251 0.13520702 0.1743338 0.057990495 0.17329676 -410.43251 0 575400 -410.43251 -410.43251 0.0021585016 0.0024403323 0.0012076054 0.002827567 -410.43251 0 575500 -410.43251 -410.43251 -3.2320756e-06 -6.8746349e-06 -6.7206297e-06 3.8990377e-06 -410.43251 0 575501 -410.43251 -410.43251 9.7079959e-08 5.9885633e-06 -5.7890611e-06 9.1737715e-08 -410.43251 0 Loop time of 0.416558 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.43243302 -410.432508063 -410.432508063 Force two-norm initial, final = 0.244436 7.32527e-09 Force max component initial, final = 0.172365 5.12134e-09 Final line search alpha, max atom move = 1 5.12134e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35185 | 0.35185 | 0.35185 | 0.0 | 84.47 Neigh | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.59 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 3.44 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.14 Other | | 0.04721 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575501 -410.41412 -410.41412 68.326387 133.84755 -146.05901 217.19062 -410.41412 0 575600 -410.41442 -410.41442 -0.72524647 -0.51795836 0.87093736 -2.5287184 -410.41442 0 575700 -410.41442 -410.41442 -3.0197897 -3.4332779 -2.8249603 -2.8011309 -410.41442 0 575800 -410.41442 -410.41442 -0.5475143 0.72371831 -0.37468939 -1.9915718 -410.41442 0 575900 -410.41442 -410.41442 -0.019589849 -0.015781036 0.046652616 -0.089641127 -410.41442 0 575944 -410.41442 -410.41442 0.030746657 -0.016769574 0.070178429 0.038831116 -410.41442 0 Loop time of 0.286193 on 1 procs for 443 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414119631 -410.414419505 -410.414419505 Force two-norm initial, final = 0.258574 7.03034e-05 Force max component initial, final = 0.185773 6.00392e-05 Final line search alpha, max atom move = 1 6.00392e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23434 | 0.23434 | 0.23434 | 0.0 | 81.88 Neigh | 0.01019 | 0.01019 | 0.01019 | 0.0 | 3.56 Comm | 0.010206 | 0.010206 | 0.010206 | 0.0 | 3.57 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.14 Other | | 0.031 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575944 -410.37263 -410.37263 127.17022 72.853578 -64.655862 373.31296 -410.37263 0 576000 -410.37361 -410.37361 -16.113204 -5.1004481 -17.982044 -25.25712 -410.37361 0 576100 -410.37364 -410.37364 -2.3258568 -1.6108063 -4.1991211 -1.1676431 -410.37364 0 576200 -410.37364 -410.37364 -0.45362022 -0.54828672 -0.20170681 -0.61086714 -410.37364 0 576300 -410.37364 -410.37364 -0.01709352 -0.14213271 -0.15840827 0.24926042 -410.37364 0 576400 -410.37364 -410.37364 0.0010758046 0.00096046843 0.0011674758 0.0010994695 -410.37364 0 576458 -410.37364 -410.37364 8.7728536e-06 -4.7090698e-05 3.7292069e-05 3.611719e-05 -410.37364 0 Loop time of 0.354213 on 1 procs for 514 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372633725 -410.373642926 -410.373642926 Force two-norm initial, final = 0.355599 7.58172e-08 Force max component initial, final = 0.319336 4.02864e-08 Final line search alpha, max atom move = 1 4.02864e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28034 | 0.28034 | 0.28034 | 0.0 | 79.14 Neigh | 0.023138 | 0.023138 | 0.023138 | 0.0 | 6.53 Comm | 0.013012 | 0.013012 | 0.013012 | 0.0 | 3.67 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.13 Other | | 0.03716 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576458 -410.3097 -410.3097 190.88384 -55.708053 -59.835707 688.19529 -410.3097 0 576500 -410.31199 -410.31199 -3.3034563 0.20484821 -2.5999924 -7.5152248 -410.31199 0 576600 -410.31211 -410.31211 -17.927886 -17.71235 -0.41572248 -35.655585 -410.31211 0 576700 -410.31211 -410.31211 0.27437582 1.3086783 1.0110861 -1.496637 -410.31211 0 576800 -410.31211 -410.31211 0.053969407 -0.0045623233 0.27605667 -0.10958612 -410.31211 0 576900 -410.31211 -410.31211 2.6344699e-06 0.00020620692 -0.00014323855 -5.5064968e-05 -410.31211 0 577000 -410.31211 -410.31211 2.2794868e-07 1.0862541e-07 3.3390423e-07 2.4131639e-07 -410.31211 0 577100 -410.31211 -410.31211 -2.4060978e-09 -1.764732e-08 5.2086276e-10 9.9081634e-09 -410.31211 0 577140 -410.31211 -410.31211 -1.5671026e-09 5.4738922e-10 3.0375119e-09 -8.2862089e-09 -410.31211 0 Loop time of 0.433554 on 1 procs for 682 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.309697708 -410.312114968 -410.312114968 Force two-norm initial, final = 0.624405 8.52851e-12 Force max component initial, final = 0.588748 7.08769e-12 Final line search alpha, max atom move = 1 7.08769e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35149 | 0.35149 | 0.35149 | 0.0 | 81.07 Neigh | 0.019495 | 0.019495 | 0.019495 | 0.0 | 4.50 Comm | 0.015453 | 0.015453 | 0.015453 | 0.0 | 3.56 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.15 Other | | 0.04632 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577140 -410.23187 -410.23187 263.03227 -121.4928 21.802192 888.78741 -410.23187 0 577200 -410.23552 -410.23552 9.3552258 7.118745 20.958037 -0.011104366 -410.23552 0 577300 -410.23563 -410.23563 6.1330696 8.5057394 3.6521867 6.2412827 -410.23563 0 577400 -410.23563 -410.23563 -0.037076051 -0.12076744 0.033478428 -0.023939143 -410.23563 0 577500 -410.23563 -410.23563 -0.0006535032 0.02473454 -0.029993394 0.0032983444 -410.23563 0 577600 -410.23563 -410.23563 -6.1449061e-05 -6.4070693e-05 -6.1026264e-05 -5.9250225e-05 -410.23563 0 577700 -410.23563 -410.23563 -2.6743449e-08 -2.5576213e-08 -2.5842434e-08 -2.8811699e-08 -410.23563 0 577800 -410.23563 -410.23563 -7.6384571e-09 -2.1391758e-08 1.9259189e-09 -3.4495319e-09 -410.23563 0 577900 -410.23563 -410.23563 4.6435761e-09 8.8175481e-09 7.6224188e-10 4.3509385e-09 -410.23563 0 578000 -410.23563 -410.23563 -8.7298781e-10 -2.1605282e-09 -5.3409227e-09 4.8824875e-09 -410.23563 0 578040 -410.23563 -410.23563 -4.3700773e-09 9.0338509e-11 -5.9129953e-09 -7.2875752e-09 -410.23563 0 Loop time of 0.80306 on 1 procs for 900 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.23187418 -410.235631413 -410.235631413 Force two-norm initial, final = 0.806883 8.21118e-12 Force max component initial, final = 0.760483 6.23436e-12 Final line search alpha, max atom move = 1 6.23436e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6813 | 0.6813 | 0.6813 | 0.0 | 84.84 Neigh | 0.019165 | 0.019165 | 0.019165 | 0.0 | 2.39 Comm | 0.033803 | 0.033803 | 0.033803 | 0.0 | 4.21 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.06785 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578040 -410.14606 -410.14606 272.66219 -177.05982 1.6997679 993.3466 -410.14606 0 578100 -410.15052 -410.15052 -2.9278915 -9.2561565 1.4380806 -0.96559865 -410.15052 0 578200 -410.1506 -410.1506 -9.5845513 -7.210518 -8.2235122 -13.319624 -410.1506 0 578300 -410.1506 -410.1506 -0.17281213 -0.15648101 -0.18682109 -0.1751343 -410.1506 0 578400 -410.1506 -410.1506 -0.0017809674 -0.0002236414 -0.0032006616 -0.0019185991 -410.1506 0 578500 -410.1506 -410.1506 -8.7767485e-09 9.0330594e-08 -1.181792e-07 1.5183632e-09 -410.1506 0 578504 -410.1506 -410.1506 -7.8003992e-09 8.4533124e-09 7.7362138e-09 -3.9590724e-08 -410.1506 0 Loop time of 0.315475 on 1 procs for 464 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.146058384 -410.150598494 -410.150598494 Force two-norm initial, final = 0.905755 1.79274e-10 Force max component initial, final = 0.850132 3.61293e-11 Final line search alpha, max atom move = 1 3.61293e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24495 | 0.24495 | 0.24495 | 0.0 | 77.64 Neigh | 0.024723 | 0.024723 | 0.024723 | 0.0 | 7.84 Comm | 0.012014 | 0.012014 | 0.012014 | 0.0 | 3.81 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.16 Other | | 0.0332 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578504 -410.05834 -410.05834 285.4632 -206.98232 24.254331 1039.1176 -410.05834 0 578600 -410.06317 -410.06317 -1.2578509 -2.4354765 -1.0254799 -0.31259636 -410.06317 0 578700 -410.06317 -410.06317 3.4500535 0.25878844 7.0075553 3.0838167 -410.06317 0 578800 -410.06317 -410.06317 0.40682627 0.49783971 0.41297072 0.30966838 -410.06317 0 578900 -410.06317 -410.06317 0.00024048848 -0.00089905053 -0.00012494606 0.001745462 -410.06317 0 579000 -410.06317 -410.06317 2.05098e-07 -4.322582e-07 1.385576e-06 -3.3802375e-07 -410.06317 0 579100 -410.06317 -410.06317 6.9283278e-09 -4.4137264e-09 6.508421e-09 1.8690289e-08 -410.06317 0 579108 -410.06317 -410.06317 1.1292778e-09 7.8166794e-10 1.5497275e-09 1.0564379e-09 -410.06317 0 Loop time of 0.409013 on 1 procs for 604 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.058341882 -410.06317411 -410.06317411 Force two-norm initial, final = 0.950051 2.40984e-12 Force max component initial, final = 0.889512 1.32689e-12 Final line search alpha, max atom move = 1 1.32689e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32542 | 0.32542 | 0.32542 | 0.0 | 79.56 Neigh | 0.02427 | 0.02427 | 0.02427 | 0.0 | 5.93 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.71 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.10 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.14 Other | | 0.04318 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579108 -410.03169 -410.03169 100.0231 17.191379 -77.843676 360.72161 -410.03169 0 579200 -410.03227 -410.03227 -0.22090104 -0.39932623 -0.37720186 0.11382495 -410.03227 0 579300 -410.03227 -410.03227 0.10098745 0.21365928 -0.045528768 0.13483185 -410.03227 0 579400 -410.03227 -410.03227 0.057293574 0.061054951 0.10932199 0.0015037785 -410.03227 0 579500 -410.03227 -410.03227 -1.4242703e-05 0.0005416078 -0.0022239647 0.0016396288 -410.03227 0 579600 -410.03227 -410.03227 1.1706873e-07 1.0615331e-07 4.1312098e-08 2.0374078e-07 -410.03227 0 579700 -410.03227 -410.03227 1.0446373e-08 1.0683873e-09 1.0682041e-08 1.958869e-08 -410.03227 0 579715 -410.03227 -410.03227 2.6980749e-09 3.4139385e-09 2.6566621e-09 2.0236242e-09 -410.03227 0 Loop time of 0.615231 on 1 procs for 607 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.031685256 -410.032268675 -410.032268675 Force two-norm initial, final = 0.330395 4.33758e-12 Force max component initial, final = 0.308866 2.92346e-12 Final line search alpha, max atom move = 1 2.92346e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50984 | 0.50984 | 0.50984 | 0.0 | 82.87 Neigh | 0.013478 | 0.013478 | 0.013478 | 0.0 | 2.19 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 2.34 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.10 Other | | 0.07678 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579715 -409.9406 -409.9406 293.2726 -203.00952 23.704754 1059.1226 -409.9406 0 579800 -409.94549 -409.94549 24.281507 13.145326 18.726752 40.972441 -409.94549 0 579900 -409.94556 -409.94556 -12.327953 -22.310519 -8.804108 -5.8692332 -409.94556 0 580000 -409.94556 -409.94556 0.51445477 0.11365184 0.72200343 0.70770904 -409.94556 0 580100 -409.94557 -409.94557 -0.14408389 0.40674391 -0.6295503 -0.20944529 -409.94557 0 580200 -409.94557 -409.94557 0.1589754 0.34083744 0.02611079 0.10997796 -409.94557 0 580300 -409.94557 -409.94557 0.031147417 0.10295054 -0.098533047 0.089024753 -409.94557 0 580400 -409.94557 -409.94557 -0.048063794 -0.13464129 -0.11878127 0.10923117 -409.94557 0 580446 -409.94557 -409.94557 -0.044685969 -0.050338434 -0.060552542 -0.023166932 -409.94557 0 Loop time of 0.593718 on 1 procs for 731 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940599809 -409.945565452 -409.945565452 Force two-norm initial, final = 0.965951 8.07127e-05 Force max component initial, final = 0.906953 5.18672e-05 Final line search alpha, max atom move = 1 5.18672e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46907 | 0.46907 | 0.46907 | 0.0 | 79.01 Neigh | 0.045521 | 0.045521 | 0.045521 | 0.0 | 7.67 Comm | 0.020428 | 0.020428 | 0.020428 | 0.0 | 3.44 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.13 Other | | 0.05782 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580446 -409.86443 -409.86443 262.89324 -184.9999 8.4995711 965.18006 -409.86443 0 580500 -409.86846 -409.86846 -18.639493 -21.164963 -25.874014 -8.8795021 -409.86846 0 580600 -409.86858 -409.86858 -1.6489406 -0.3948084 -4.4984198 -0.053593511 -409.86858 0 580700 -409.86859 -409.86859 -0.13076359 0.476851 -0.39265275 -0.47648903 -409.86859 0 580800 -409.86859 -409.86859 0.059637579 0.030579362 0.15369465 -0.0053612756 -409.86859 0 580900 -409.86859 -409.86859 -0.015046508 -0.0036236424 -0.008321399 -0.033194482 -409.86859 0 581000 -409.86859 -409.86859 0.00087337546 0.0009625633 0.00087160425 0.00078595882 -409.86859 0 581100 -409.86859 -409.86859 -2.6828362e-07 -5.5313641e-07 -1.0538545e-06 8.0214003e-07 -409.86859 0 581191 -409.86859 -409.86859 -1.0039186e-07 -6.8594352e-08 -8.0216798e-08 -1.5236442e-07 -409.86859 0 Loop time of 0.540769 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.864431929 -409.868587599 -409.868587599 Force two-norm initial, final = 0.879637 1.99559e-10 Force max component initial, final = 0.826775 1.30495e-10 Final line search alpha, max atom move = 1 1.30495e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43701 | 0.43701 | 0.43701 | 0.0 | 80.81 Neigh | 0.024226 | 0.024226 | 0.024226 | 0.0 | 4.48 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 3.55 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.14 Other | | 0.05939 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581191 -409.79993 -409.79993 206.3168 -202.44034 -3.1367888 824.52754 -409.79993 0 581200 -409.8021 -409.8021 -215.12197 -422.79227 68.987477 -291.56112 -409.8021 0 581300 -409.80284 -409.80284 0.74490069 2.7921867 -1.956046 1.3985613 -409.80284 0 581400 -409.80285 -409.80285 -1.2832729 -1.7594448 -1.4603086 -0.63006541 -409.80285 0 581500 -409.80285 -409.80285 -0.29062113 -0.12862505 -0.26000293 -0.48323541 -409.80285 0 581600 -409.80285 -409.80285 -0.00033718409 -0.04105457 0.15124144 -0.11119842 -409.80285 0 581700 -409.80285 -409.80285 -4.9493546e-05 0.0025006361 0.00020471869 -0.0028538354 -409.80285 0 581800 -409.80285 -409.80285 -6.5315273e-06 -6.436327e-06 -8.6522985e-06 -4.5059565e-06 -409.80285 0 581835 -409.80285 -409.80285 -2.5269276e-08 3.1559153e-10 1.4908382e-08 -9.1031802e-08 -409.80285 0 Loop time of 0.446042 on 1 procs for 644 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.799925877 -409.802846015 -409.802846015 Force two-norm initial, final = 0.758821 9.30023e-11 Force max component initial, final = 0.706494 7.79898e-11 Final line search alpha, max atom move = 1 7.79898e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36363 | 0.36363 | 0.36363 | 0.0 | 81.52 Neigh | 0.016416 | 0.016416 | 0.016416 | 0.0 | 3.68 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 3.55 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.14 Other | | 0.04939 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581835 -409.74621 -409.74621 188.23219 -155.65712 22.052988 698.30069 -409.74621 0 581900 -409.74826 -409.74826 -6.7713101 3.5682252 -16.370292 -7.5118637 -409.74826 0 582000 -409.7483 -409.7483 1.0343299 1.8832732 1.3088169 -0.089100507 -409.7483 0 582100 -409.7483 -409.7483 0.71240405 1.107528 -0.54823443 1.5779186 -409.7483 0 582200 -409.7483 -409.7483 1.8064584 2.0562482 0.095588765 3.2675381 -409.7483 0 582300 -409.7483 -409.7483 0.00067867142 -0.0051316777 0.011822458 -0.0046547656 -409.7483 0 582400 -409.7483 -409.7483 0.00016227473 0.00019499072 0.00036890547 -7.7072e-05 -409.7483 0 582500 -409.7483 -409.7483 0.00051836195 0.00042054947 0.00048900038 0.000645536 -409.7483 0 582600 -409.7483 -409.7483 6.5705002e-08 9.1643712e-07 -3.6967724e-07 -3.4964488e-07 -409.7483 0 582700 -409.7483 -409.7483 -3.9000673e-09 -9.7507586e-10 -1.2548549e-08 1.8234225e-09 -409.7483 0 582771 -409.7483 -409.7483 4.8190606e-09 1.1121674e-08 -1.3491723e-09 4.6846803e-09 -409.7483 0 Loop time of 0.573329 on 1 procs for 936 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746207186 -409.748297586 -409.748297586 Force two-norm initial, final = 0.639738 1.14277e-11 Force max component initial, final = 0.598464 9.5346e-12 Final line search alpha, max atom move = 1 9.5346e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47665 | 0.47665 | 0.47665 | 0.0 | 83.14 Neigh | 0.01524 | 0.01524 | 0.01524 | 0.0 | 2.66 Comm | 0.019914 | 0.019914 | 0.019914 | 0.0 | 3.47 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.14 Other | | 0.06054 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582771 -409.70442 -409.70442 147.84987 -119.23337 18.59486 544.18812 -409.70442 0 582800 -409.70562 -409.70562 2.6246018 -4.7569179 17.923177 -5.2924538 -409.70562 0 582900 -409.70569 -409.70569 4.326066 0.66539889 7.0208381 5.2919611 -409.70569 0 583000 -409.70569 -409.70569 -0.22757627 -0.30841052 -0.17492381 -0.19939448 -409.70569 0 583100 -409.70569 -409.70569 -0.22484055 -0.31807999 -0.10577027 -0.25067138 -409.70569 0 583200 -409.70569 -409.70569 0.07728247 -0.11429564 0.20856758 0.13757547 -409.70569 0 583300 -409.70569 -409.70569 0.00018166366 -0.00028824775 0.0031375219 -0.0023042831 -409.70569 0 583400 -409.70569 -409.70569 -1.4718163e-06 -1.7799554e-06 -4.0552059e-06 1.4197123e-06 -409.70569 0 583500 -409.70569 -409.70569 5.18108e-07 3.9038241e-07 6.4520551e-07 5.1873607e-07 -409.70569 0 583513 -409.70569 -409.70569 2.2042114e-07 1.4598167e-06 -9.9076198e-07 1.9220869e-07 -409.70569 0 Loop time of 0.464573 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.704418809 -409.705693202 -409.705693202 Force two-norm initial, final = 0.498104 1.52731e-09 Force max component initial, final = 0.466476 1.25165e-09 Final line search alpha, max atom move = 1 1.25165e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38257 | 0.38257 | 0.38257 | 0.0 | 82.35 Neigh | 0.016338 | 0.016338 | 0.016338 | 0.0 | 3.52 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 3.51 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.15 Other | | 0.04854 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583513 -409.6749 -409.6749 105.00542 -79.146435 13.095811 381.06687 -409.6749 0 583600 -409.67553 -409.67553 0.50882856 0.7498172 -3.7867113 4.5633798 -409.67553 0 583700 -409.67553 -409.67553 -0.044204113 0.17714149 -0.26998682 -0.039767007 -409.67553 0 583800 -409.67553 -409.67553 0.17585034 0.13255436 0.20323196 0.1917647 -409.67553 0 583900 -409.67553 -409.67553 -0.0062508044 -0.0020595638 0.00482551 -0.02151836 -409.67553 0 584000 -409.67553 -409.67553 -0.00025939595 -0.00030354643 -0.00023604262 -0.00023859881 -409.67553 0 584100 -409.67553 -409.67553 -4.9638326e-07 -7.248736e-07 -2.9225191e-07 -4.7202427e-07 -409.67553 0 584200 -409.67553 -409.67553 1.0727735e-08 1.003353e-08 8.8214229e-09 1.3328251e-08 -409.67553 0 584240 -409.67553 -409.67553 1.7861974e-09 2.0536987e-09 3.8228016e-09 -5.1790802e-10 -409.67553 0 Loop time of 0.437977 on 1 procs for 727 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674901351 -409.675534205 -409.675534205 Force two-norm initial, final = 0.348093 4.03731e-12 Force max component initial, final = 0.3267 3.27773e-12 Final line search alpha, max atom move = 1 3.27773e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36214 | 0.36214 | 0.36214 | 0.0 | 82.68 Neigh | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.26 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 3.52 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.15 Other | | 0.04539 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584240 -409.65824 -409.65824 81.037355 8.9125452 6.9676364 227.23188 -409.65824 0 584300 -409.65846 -409.65846 -2.1186021 -0.92955538 -3.9977018 -1.4285492 -409.65846 0 584400 -409.65847 -409.65847 1.1229921 0.020940309 2.3883009 0.95973521 -409.65847 0 584500 -409.65847 -409.65847 0.050148849 0.033919581 0.10512314 0.011403824 -409.65847 0 584600 -409.65847 -409.65847 -0.3485827 -0.31664984 -0.39552955 -0.33356872 -409.65847 0 584658 -409.65847 -409.65847 -0.00066789726 0.00043114773 -0.0014288385 -0.001006001 -409.65847 0 Loop time of 0.256688 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658240606 -409.658466657 -409.658466657 Force two-norm initial, final = 0.203756 2.04483e-06 Force max component initial, final = 0.194835 1.22523e-06 Final line search alpha, max atom move = 1 1.22523e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21334 | 0.21334 | 0.21334 | 0.0 | 83.11 Neigh | 0.0068381 | 0.0068381 | 0.0068381 | 0.0 | 2.66 Comm | 0.0087817 | 0.0087817 | 0.0087817 | 0.0 | 3.42 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.15 Other | | 0.02728 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584658 -409.65524 -409.65524 37.128516 51.619546 0.33030806 59.435695 -409.65524 0 584700 -409.65527 -409.65527 -1.5088623 -4.6551483 4.3692303 -4.240669 -409.65527 0 584800 -409.65528 -409.65528 0.25247243 0.080335062 0.15696071 0.52012152 -409.65528 0 584900 -409.65528 -409.65528 0.24512603 0.11210853 0.19751884 0.42575074 -409.65528 0 585000 -409.65528 -409.65528 0.10813678 -0.064842418 0.20754422 0.18170854 -409.65528 0 585100 -409.65528 -409.65528 0.0062444613 0.0062503972 0.0069372742 0.0055457124 -409.65528 0 585200 -409.65528 -409.65528 -2.0394887e-05 -0.00018774382 0.00031585615 -0.00018929699 -409.65528 0 585300 -409.65528 -409.65528 -3.7135496e-07 -6.1619122e-06 -2.3527689e-06 7.4006162e-06 -409.65528 0 585400 -409.65528 -409.65528 2.2906159e-08 1.6139501e-07 5.4711928e-08 -1.4738846e-07 -409.65528 0 585449 -409.65528 -409.65528 4.5638425e-09 1.3711842e-09 5.9730675e-09 6.3472758e-09 -409.65528 0 Loop time of 0.471336 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.655241607 -409.655275847 -409.655275847 Force two-norm initial, final = 0.071157 9.42598e-12 Force max component initial, final = 0.0509658 5.44285e-12 Final line search alpha, max atom move = 1 5.44285e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40117 | 0.40117 | 0.40117 | 0.0 | 85.11 Neigh | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.53 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 3.46 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.15 Other | | 0.05051 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585449 -409.66505 -409.66505 -70.295304 -53.719084 -8.0559696 -149.11086 -409.66505 0 585500 -409.66516 -409.66516 -1.185158 7.8694729 0.72563912 -12.150586 -409.66516 0 585600 -409.66516 -409.66516 0.19904708 0.6700667 0.34163764 -0.4145631 -409.66516 0 585700 -409.66516 -409.66516 0.49941202 0.22224828 0.58064673 0.69534105 -409.66516 0 585800 -409.66516 -409.66516 -0.11127326 -0.25326185 0.055256408 -0.13581433 -409.66516 0 585900 -409.66516 -409.66516 -0.00028600012 -0.0066574382 -0.0030618785 0.0088613164 -409.66516 0 586000 -409.66516 -409.66516 0.00083641641 -0.00049350812 0.0017163865 0.0012863708 -409.66516 0 586100 -409.66516 -409.66516 9.6073563e-06 1.2023122e-05 1.2862583e-05 3.9363636e-06 -409.66516 0 Loop time of 0.403762 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665051776 -409.665163411 -409.665163411 Force two-norm initial, final = 0.141872 2.79925e-08 Force max component initial, final = 0.127866 1.1029e-08 Final line search alpha, max atom move = 1 1.1029e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33627 | 0.33627 | 0.33627 | 0.0 | 83.29 Neigh | 0.010383 | 0.010383 | 0.010383 | 0.0 | 2.57 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 3.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.14 Other | | 0.04251 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586100 -409.68859 -409.68859 -84.540451 51.621432 -13.655923 -291.58686 -409.68859 0 586200 -409.68898 -409.68898 2.2664538 9.7516534 2.3922553 -5.3445475 -409.68898 0 586300 -409.68898 -409.68898 0.1237014 -0.040089953 1.1128467 -0.70165253 -409.68898 0 586400 -409.68898 -409.68898 0.042768494 0.092599316 0.036919326 -0.0012131616 -409.68898 0 586500 -409.68898 -409.68898 -2.3989447e-05 -0.00084842377 0.0008185817 -4.2126269e-05 -409.68898 0 586600 -409.68898 -409.68898 1.039493e-07 9.3042544e-08 -1.5458937e-08 2.3426428e-07 -409.68898 0 586700 -409.68898 -409.68898 2.6119251e-10 5.6295489e-09 -6.3389977e-10 -4.2120716e-09 -409.68898 0 586705 -409.68898 -409.68898 9.0585744e-09 1.601995e-08 5.1206632e-09 6.0351101e-09 -409.68898 0 Loop time of 0.370099 on 1 procs for 605 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688594562 -409.688980573 -409.688980573 Force two-norm initial, final = 0.265004 1.53647e-11 Force max component initial, final = 0.250025 1.37347e-11 Final line search alpha, max atom move = 1 1.37347e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30911 | 0.30911 | 0.30911 | 0.0 | 83.52 Neigh | 0.0089743 | 0.0089743 | 0.0089743 | 0.0 | 2.42 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 3.42 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.14 Other | | 0.03873 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586705 -409.72445 -409.72445 -121.40668 98.311625 -19.442508 -443.08915 -409.72445 0 586800 -409.72534 -409.72534 2.7871635 3.0738694 2.0574944 3.2301267 -409.72534 0 586900 -409.72534 -409.72534 0.62422327 1.1790915 1.7869023 -1.0933241 -409.72534 0 587000 -409.72534 -409.72534 0.20157477 0.80053798 -0.44032553 0.24451184 -409.72534 0 587100 -409.72534 -409.72534 0.079540608 0.0064355115 0.1880565 0.044129813 -409.72534 0 587200 -409.72534 -409.72534 0.00084326634 0.00083101043 0.00081156315 0.00088722543 -409.72534 0 587300 -409.72534 -409.72534 5.5424693e-05 3.2434e-05 -3.7397073e-05 0.00017123715 -409.72534 0 587400 -409.72534 -409.72534 1.1338889e-09 7.4769948e-07 -1.7771559e-06 1.0328581e-06 -409.72534 0 587500 -409.72534 -409.72534 3.4214946e-09 8.4278281e-10 -1.2206356e-09 1.0642337e-08 -409.72534 0 587574 -409.72534 -409.72534 -8.7338207e-09 1.3039911e-08 -1.1743482e-08 -2.7497892e-08 -409.72534 0 Loop time of 0.552166 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.724449785 -409.725344832 -409.725344832 Force two-norm initial, final = 0.405734 2.85041e-11 Force max component initial, final = 0.379898 2.35776e-11 Final line search alpha, max atom move = 1 2.35776e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45947 | 0.45947 | 0.45947 | 0.0 | 83.21 Neigh | 0.013568 | 0.013568 | 0.013568 | 0.0 | 2.46 Comm | 0.018924 | 0.018924 | 0.018924 | 0.0 | 3.43 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.15 Other | | 0.0592 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587574 -409.77231 -409.77231 -159.39515 132.22281 -23.617168 -586.79111 -409.77231 0 587600 -409.77375 -409.77375 -44.379701 24.99125 -102.43356 -55.696795 -409.77375 0 587700 -409.77389 -409.77389 -0.62977382 0.17451211 4.7407753 -6.8046089 -409.77389 0 587800 -409.7739 -409.7739 -0.12937435 -0.56764431 0.25200136 -0.07248009 -409.7739 0 587900 -409.7739 -409.7739 0.0010491256 -0.0052262236 0.079418078 -0.071044477 -409.7739 0 588000 -409.7739 -409.7739 -1.3593862e-06 -4.6185184e-06 -4.0001015e-06 4.5404615e-06 -409.7739 0 588100 -409.7739 -409.7739 -4.6446311e-08 2.0972894e-09 1.0452931e-08 -1.5188915e-07 -409.7739 0 588172 -409.7739 -409.7739 1.5095508e-09 1.4129609e-08 -1.4457627e-09 -8.1551944e-09 -409.7739 0 Loop time of 0.398561 on 1 procs for 598 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.772306602 -409.77389571 -409.77389571 Force two-norm initial, final = 0.537681 1.6228e-11 Force max component initial, final = 0.503038 1.21094e-11 Final line search alpha, max atom move = 1 1.21094e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32001 | 0.32001 | 0.32001 | 0.0 | 80.29 Neigh | 0.022461 | 0.022461 | 0.022461 | 0.0 | 5.64 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 3.61 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.14 Other | | 0.04106 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588172 -409.83156 -409.83156 -171.26242 180.80116 6.7476083 -701.33603 -409.83156 0 588200 -409.83365 -409.83365 34.143413 -41.442697 68.730696 75.142242 -409.83365 0 588300 -409.83391 -409.83391 -9.3443019 16.634739 -49.460041 4.7923968 -409.83391 0 588400 -409.83392 -409.83392 2.8138869 5.4199888 2.7158982 0.30577371 -409.83392 0 588500 -409.83392 -409.83392 -0.35643379 -1.0772054 0.26458603 -0.25668204 -409.83392 0 588600 -409.83392 -409.83392 -0.0039399404 -0.011093272 -0.0052798778 0.004553329 -409.83392 0 588700 -409.83392 -409.83392 1.6531594e-05 0.00018755987 -0.00012394686 -1.4018227e-05 -409.83392 0 588800 -409.83392 -409.83392 -9.1644241e-07 -7.232807e-07 -1.0673923e-06 -9.5865425e-07 -409.83392 0 588900 -409.83392 -409.83392 1.8972866e-07 3.6324408e-07 7.9786348e-08 1.2615555e-07 -409.83392 0 588997 -409.83392 -409.83392 7.5261538e-10 -4.5638229e-10 6.0383485e-10 2.1103936e-09 -409.83392 0 Loop time of 0.549958 on 1 procs for 825 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.831556118 -409.833919435 -409.833919435 Force two-norm initial, final = 0.646773 2.40796e-12 Force max component initial, final = 0.601128 1.80904e-12 Final line search alpha, max atom move = 1 1.80904e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43947 | 0.43947 | 0.43947 | 0.0 | 79.91 Neigh | 0.033623 | 0.033623 | 0.033623 | 0.0 | 6.11 Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 3.58 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.14 Other | | 0.05625 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 93 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588997 -409.9017 -409.9017 -177.06616 224.19235 40.508946 -795.89978 -409.9017 0 589000 -409.90241 -409.90241 79.057353 -747.38325 201.60875 782.94656 -409.90241 0 589100 -409.9047 -409.9047 7.871151 3.6089815 13.245773 6.7586981 -409.9047 0 589200 -409.90474 -409.90474 1.7564083 2.5620335 1.0702087 1.6369827 -409.90474 0 589300 -409.90474 -409.90474 -0.19926007 -0.78567207 -0.37717376 0.56506562 -409.90474 0 589400 -409.90474 -409.90474 0.016460727 0.045810727 0.12657343 -0.12300198 -409.90474 0 589500 -409.90474 -409.90474 -0.0072944374 -0.08913658 -0.032463552 0.09971682 -409.90474 0 589600 -409.90474 -409.90474 1.2894151e-05 -0.00054272369 0.00053662598 4.4780156e-05 -409.90474 0 589700 -409.90474 -409.90474 -2.8315418e-05 -3.051628e-05 -1.4021542e-05 -4.0408432e-05 -409.90474 0 589800 -409.90474 -409.90474 6.8819226e-08 4.6901256e-08 7.3038786e-08 8.6517638e-08 -409.90474 0 589821 -409.90474 -409.90474 9.9575099e-10 -1.148724e-08 4.3910318e-08 -2.9435824e-08 -409.90474 0 Loop time of 0.583618 on 1 procs for 824 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.901699416 -409.904740138 -409.904740138 Force two-norm initial, final = 0.739266 4.74107e-11 Force max component initial, final = 0.682034 3.7621e-11 Final line search alpha, max atom move = 1 3.7621e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47474 | 0.47474 | 0.47474 | 0.0 | 81.34 Neigh | 0.024711 | 0.024711 | 0.024711 | 0.0 | 4.23 Comm | 0.020752 | 0.020752 | 0.020752 | 0.0 | 3.56 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.15 Other | | 0.06238 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589821 -409.98192 -409.98192 -341.36926 76.963198 -52.703016 -1048.368 -409.98192 0 589900 -409.98677 -409.98677 1.9289893 4.3971862 4.7520885 -3.3623069 -409.98677 0 590000 -409.9868 -409.9868 1.3654863 1.2195648 0.35589597 2.5209981 -409.9868 0 590100 -409.9868 -409.9868 -0.080232782 0.31784393 1.0563352 -1.6148775 -409.9868 0 590200 -409.9868 -409.9868 0.013959296 -0.049697441 0.064496505 0.027078825 -409.9868 0 590300 -409.9868 -409.9868 -9.7363071e-06 2.6177171e-05 -8.861425e-06 -4.6524668e-05 -409.9868 0 590400 -409.9868 -409.9868 -4.4145448e-08 1.6672038e-07 7.7274595e-07 -1.0719027e-06 -409.9868 0 590426 -409.9868 -409.9868 -8.805993e-09 2.4534069e-08 -2.672321e-08 -2.4228838e-08 -409.9868 0 Loop time of 0.40864 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.981917943 -409.986801676 -409.986801676 Force two-norm initial, final = 0.937397 1.78936e-10 Force max component initial, final = 0.898201 3.93136e-11 Final line search alpha, max atom move = 1 3.93136e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3292 | 0.3292 | 0.3292 | 0.0 | 80.56 Neigh | 0.021943 | 0.021943 | 0.021943 | 0.0 | 5.37 Comm | 0.014652 | 0.014652 | 0.014652 | 0.0 | 3.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.14 Other | | 0.04216 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590426 -410.07167 -410.07167 -317.75869 151.8303 -16.564628 -1088.5417 -410.07167 0 590500 -410.07687 -410.07687 -17.233877 -34.595331 4.8789185 -21.985218 -410.07687 0 590600 -410.07698 -410.07698 0.76374006 1.8945053 -0.62357181 1.0202867 -410.07698 0 590700 -410.07698 -410.07698 0.9020369 1.1573015 1.1750892 0.37372003 -410.07698 0 590800 -410.07698 -410.07698 1.7737855 2.6604504 1.5233498 1.1375562 -410.07698 0 590900 -410.07698 -410.07698 -0.014657904 -0.070452138 0.0011486253 0.0253298 -410.07698 0 591000 -410.07698 -410.07698 0.0080584585 -0.02633124 0.009665274 0.040841341 -410.07698 0 591100 -410.07698 -410.07698 0.02627909 0.015383153 0.031611096 0.031843021 -410.07698 0 591200 -410.07698 -410.07698 9.0744197e-05 -2.3962078e-05 0.00014943968 0.00014675499 -410.07698 0 591253 -410.07698 -410.07698 -6.4837411e-05 -5.7571587e-05 -7.6369906e-05 -6.0570741e-05 -410.07698 0 Loop time of 0.522309 on 1 procs for 827 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.071665549 -410.076977661 -410.076977661 Force two-norm initial, final = 0.978693 9.82713e-08 Force max component initial, final = 0.932309 6.539e-08 Final line search alpha, max atom move = 1 6.539e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.426 | 0.426 | 0.426 | 0.0 | 81.56 Neigh | 0.023933 | 0.023933 | 0.023933 | 0.0 | 4.58 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 3.52 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.16 Other | | 0.05306 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591253 -410.16426 -410.16426 -276.4367 165.2376 2.903197 -997.4509 -410.16426 0 591300 -410.16912 -410.16912 45.561726 34.823364 48.634547 53.227268 -410.16912 0 591400 -410.16928 -410.16928 -2.0552521 -0.40135119 -3.3698202 -2.3945847 -410.16928 0 591500 -410.16928 -410.16928 0.83511089 1.0149221 0.68333545 0.80707509 -410.16928 0 591600 -410.16928 -410.16928 -0.014568702 -0.14319486 -0.038949137 0.13843789 -410.16928 0 591700 -410.16928 -410.16928 -0.0012486851 -0.0016081917 -0.00064440458 -0.0014934591 -410.16928 0 591800 -410.16928 -410.16928 -2.8843141e-05 3.8313048e-06 -1.2538913e-05 -7.7821814e-05 -410.16928 0 591893 -410.16928 -410.16928 2.427469e-07 1.825081e-07 2.7076629e-08 5.1865596e-07 -410.16928 0 Loop time of 0.41157 on 1 procs for 640 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164257718 -410.169279792 -410.169279792 Force two-norm initial, final = 0.905671 7.83175e-10 Force max component initial, final = 0.854027 4.44164e-10 Final line search alpha, max atom move = 1 4.44164e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33176 | 0.33176 | 0.33176 | 0.0 | 80.61 Neigh | 0.023515 | 0.023515 | 0.023515 | 0.0 | 5.71 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 3.51 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.13 Other | | 0.04121 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591893 -410.254 -410.254 -276.59278 133.03351 -22.373246 -940.43861 -410.254 0 591900 -410.25738 -410.25738 -34.234634 -65.898865 -53.459007 16.653969 -410.25738 0 592000 -410.25869 -410.25869 19.867443 41.798756 31.592702 -13.789127 -410.25869 0 592100 -410.25872 -410.25872 0.50718511 2.2657415 0.026455098 -0.77064128 -410.25872 0 592200 -410.25872 -410.25872 0.42112563 -0.79167078 0.91295457 1.1420931 -410.25872 0 592300 -410.25872 -410.25872 -2.0799662 -0.37001764 -1.7677415 -4.1021395 -410.25872 0 592400 -410.25872 -410.25872 -0.088867623 -0.094852798 -0.19673861 0.024988541 -410.25872 0 592500 -410.25872 -410.25872 -0.023462236 0.020236816 -0.013262573 -0.07736095 -410.25872 0 592600 -410.25872 -410.25872 -0.00017678437 -0.00012633794 -9.9643298e-05 -0.00030437187 -410.25872 0 592700 -410.25872 -410.25872 6.6324454e-08 5.5800311e-07 -9.9687882e-07 6.3784907e-07 -410.25872 0 592762 -410.25872 -410.25872 -2.3379202e-08 -6.0395266e-09 -3.2328205e-08 -3.1769874e-08 -410.25872 0 Loop time of 0.59393 on 1 procs for 869 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.254000898 -410.258716431 -410.258716431 Force two-norm initial, final = 0.853438 3.96929e-11 Force max component initial, final = 0.804982 2.76654e-11 Final line search alpha, max atom move = 1 2.76654e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48138 | 0.48138 | 0.48138 | 0.0 | 81.05 Neigh | 0.028842 | 0.028842 | 0.028842 | 0.0 | 4.86 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 3.54 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.13 Other | | 0.0617 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592762 -410.33522 -410.33522 -189.95405 110.98695 59.615039 -740.46414 -410.33522 0 592800 -410.33838 -410.33838 -11.808902 35.523039 -66.730343 -4.2194027 -410.33838 0 592900 -410.33849 -410.33849 -7.6319057 -6.8833658 -5.2070655 -10.805286 -410.33849 0 593000 -410.33849 -410.33849 -2.4199905 -4.1134898 -4.2721475 1.1256657 -410.33849 0 593100 -410.33849 -410.33849 1.2994357 3.237986 -0.2367853 0.89710633 -410.33849 0 593200 -410.33849 -410.33849 -0.031727888 -0.036855108 -0.013260791 -0.045067763 -410.33849 0 593300 -410.33849 -410.33849 0.0021127289 -0.0057222616 0.0099865207 0.0020739275 -410.33849 0 593400 -410.33849 -410.33849 6.2036639e-05 0.00035216918 -0.0002337563 6.7697036e-05 -410.33849 0 593500 -410.33849 -410.33849 -3.7843724e-06 8.5459704e-06 -1.5601042e-05 -4.2980461e-06 -410.33849 0 593600 -410.33849 -410.33849 1.1859359e-08 -2.1730818e-10 5.631199e-08 -2.0516605e-08 -410.33849 0 593700 -410.33849 -410.33849 -4.6576751e-09 -1.9162859e-09 -6.3643032e-09 -5.6924362e-09 -410.33849 0 593800 -410.33849 -410.33849 2.9344254e-09 2.5012135e-09 4.1901834e-09 2.1118795e-09 -410.33849 0 593822 -410.33849 -410.33849 -5.671788e-10 -6.9693518e-10 -9.7715284e-10 -2.7448387e-11 -410.33849 0 Loop time of 0.673958 on 1 procs for 1060 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.335217017 -410.338489494 -410.338489494 Force two-norm initial, final = 0.680368 1.45045e-12 Force max component initial, final = 0.633647 8.36034e-13 Final line search alpha, max atom move = 1 8.36034e-13 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55583 | 0.55583 | 0.55583 | 0.0 | 82.47 Neigh | 0.02315 | 0.02315 | 0.02315 | 0.0 | 3.43 Comm | 0.023233 | 0.023233 | 0.023233 | 0.0 | 3.45 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.14 Other | | 0.07058 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593822 -410.40036 -410.40036 -166.75297 6.4519149 75.993374 -582.70419 -410.40036 0 593900 -410.40253 -410.40253 -34.683243 -15.944329 -23.004317 -65.101084 -410.40253 0 594000 -410.40256 -410.40256 -5.3378894 -4.239012 -4.5295964 -7.2450598 -410.40256 0 594100 -410.40256 -410.40256 -0.0057536004 0.029800717 -0.021238685 -0.025822833 -410.40256 0 594200 -410.40256 -410.40256 -0.0049412072 -0.024402339 0.023216371 -0.013637653 -410.40256 0 594300 -410.40256 -410.40256 -3.1853943e-05 -3.4774131e-05 6.2210284e-06 -6.7008726e-05 -410.40256 0 594400 -410.40256 -410.40256 -2.407048e-07 -1.0680003e-07 -1.5817993e-07 -4.5713445e-07 -410.40256 0 594481 -410.40256 -410.40256 -8.2999217e-08 -1.1499146e-07 -3.8901499e-08 -9.5104695e-08 -410.40256 0 Loop time of 0.431101 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400358407 -410.4025584 -410.4025584 Force two-norm initial, final = 0.533981 1.35753e-10 Force max component initial, final = 0.498558 9.83585e-11 Final line search alpha, max atom move = 1 9.83585e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34879 | 0.34879 | 0.34879 | 0.0 | 80.91 Neigh | 0.022611 | 0.022611 | 0.022611 | 0.0 | 5.24 Comm | 0.015057 | 0.015057 | 0.015057 | 0.0 | 3.49 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.14 Other | | 0.04391 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594481 -410.44535 -410.44535 -77.155807 -41.324636 142.68058 -332.82337 -410.44535 0 594500 -410.44606 -410.44606 -25.340875 20.286021 -47.884211 -48.424434 -410.44606 0 594600 -410.44614 -410.44614 1.0909692 -0.3549604 3.8152632 -0.18739503 -410.44614 0 594700 -410.44614 -410.44614 0.0034217211 -0.011127757 -0.048681003 0.070073924 -410.44614 0 594800 -410.44614 -410.44614 -0.00064585953 -0.0059838944 0.0086819863 -0.0046356705 -410.44614 0 594900 -410.44614 -410.44614 -1.9339322e-07 -4.8583905e-05 -6.8351582e-05 0.00011635531 -410.44614 0 595000 -410.44614 -410.44614 3.2618528e-07 2.806926e-07 3.6435566e-07 3.3350758e-07 -410.44614 0 595100 -410.44614 -410.44614 3.2773825e-10 -2.1893112e-10 9.9399176e-10 2.0815411e-10 -410.44614 0 595101 -410.44614 -410.44614 -1.5857337e-09 -5.4032296e-09 -2.7250387e-09 3.3710672e-09 -410.44614 0 Loop time of 0.402575 on 1 procs for 620 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445351449 -410.446139786 -410.446139786 Force two-norm initial, final = 0.332335 6.02231e-12 Force max component initial, final = 0.284705 4.62172e-12 Final line search alpha, max atom move = 1 4.62172e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33338 | 0.33338 | 0.33338 | 0.0 | 82.81 Neigh | 0.012084 | 0.012084 | 0.012084 | 0.0 | 3.00 Comm | 0.013822 | 0.013822 | 0.013822 | 0.0 | 3.43 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.14 Other | | 0.04259 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595101 -410.46447 -410.46447 -57.306115 -168.80966 181.62776 -184.73644 -410.46447 0 595200 -410.46469 -410.46469 0.606589 -2.4998087 -1.4697689 5.7893446 -410.46469 0 595300 -410.46469 -410.46469 -1.4614673 -2.6443318 -2.0950462 0.35497609 -410.46469 0 595359 -410.46469 -410.46469 0.10943965 0.080512548 0.18335764 0.064448752 -410.46469 0 Loop time of 0.164361 on 1 procs for 258 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464471798 -410.464690779 -410.464690779 Force two-norm initial, final = 0.270023 0.00018038 Force max component initial, final = 0.158018 0.000156806 Final line search alpha, max atom move = 1 0.000156806 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13515 | 0.13515 | 0.13515 | 0.0 | 82.23 Neigh | 0.0063336 | 0.0063336 | 0.0063336 | 0.0 | 3.85 Comm | 0.0056913 | 0.0056913 | 0.0056913 | 0.0 | 3.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.02 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.13 Other | | 0.01695 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595359 -410.4585 -410.4585 15.907795 -242.53548 216.94529 73.313565 -410.4585 0 595400 -410.45859 -410.45859 -17.416319 -7.8355498 -24.469687 -19.94372 -410.45859 0 595500 -410.45859 -410.45859 0.33359915 0.54601636 0.61771447 -0.16293339 -410.45859 0 595600 -410.45859 -410.45859 0.11822891 0.1893012 -0.16202749 0.32741301 -410.45859 0 595700 -410.45859 -410.45859 0.16000232 0.40507524 0.033480055 0.041451661 -410.45859 0 595800 -410.45859 -410.45859 -0.0011994827 -0.009677373 -0.023135882 0.029214807 -410.45859 0 595897 -410.45859 -410.45859 7.2394444e-06 6.4824895e-05 -4.9592172e-05 6.4856102e-06 -410.45859 0 Loop time of 0.34291 on 1 procs for 538 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458501462 -410.458594494 -410.458594494 Force two-norm initial, final = 0.286752 7.41465e-08 Force max component initial, final = 0.207448 5.54592e-08 Final line search alpha, max atom move = 1 5.54592e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29018 | 0.29018 | 0.29018 | 0.0 | 84.62 Neigh | 0.0038338 | 0.0038338 | 0.0038338 | 0.0 | 1.12 Comm | 0.011526 | 0.011526 | 0.011526 | 0.0 | 3.36 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.16 Other | | 0.03675 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595897 -410.43115 -410.43115 46.196164 -304.70922 219.92018 223.37753 -410.43115 0 595900 -410.43124 -410.43124 -21.713285 -47.01883 -170.96722 152.84619 -410.43124 0 596000 -410.43163 -410.43163 -1.0161628 -1.1052301 1.2585274 -3.2017856 -410.43163 0 596100 -410.43163 -410.43163 -0.027325862 -0.10509806 -0.18561849 0.20873896 -410.43163 0 596200 -410.43163 -410.43163 0.00011895203 -0.00042072862 -0.0014069532 0.0021845379 -410.43163 0 596300 -410.43163 -410.43163 -3.3652864e-06 -2.1846528e-05 -2.1965347e-05 3.3716017e-05 -410.43163 0 596400 -410.43163 -410.43163 3.6768504e-10 -2.6130611e-09 1.8115545e-10 3.5349608e-09 -410.43163 0 596439 -410.43163 -410.43163 4.3473792e-09 5.11116e-09 6.2105688e-09 1.7204089e-09 -410.43163 0 Loop time of 0.328765 on 1 procs for 542 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431147495 -410.431634921 -410.431634921 Force two-norm initial, final = 0.382098 1.10686e-11 Force max component initial, final = 0.26063 5.31148e-12 Final line search alpha, max atom move = 1 5.31148e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27202 | 0.27202 | 0.27202 | 0.0 | 82.74 Neigh | 0.011424 | 0.011424 | 0.011424 | 0.0 | 3.47 Comm | 0.011355 | 0.011355 | 0.011355 | 0.0 | 3.45 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.14 Other | | 0.03341 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596439 -410.38907 -410.38907 82.110848 -334.31097 220.1611 360.48242 -410.38907 0 596500 -410.38995 -410.38995 15.422627 18.155478 27.989925 0.12247822 -410.38995 0 596600 -410.38996 -410.38996 -1.7880051 -1.7798689 -1.8357789 -1.7483676 -410.38996 0 596700 -410.38996 -410.38996 -0.68562061 -0.88748243 -0.3992679 -0.7701115 -410.38996 0 596800 -410.38996 -410.38996 0.14144012 0.093866489 0.019537517 0.31091636 -410.38996 0 596900 -410.38996 -410.38996 0.011339529 0.013144814 0.032063859 -0.011190087 -410.38996 0 597000 -410.38996 -410.38996 0.0005821044 -0.0012460548 -0.006269355 0.009261723 -410.38996 0 597034 -410.38996 -410.38996 -0.015337875 -0.036866392 -0.0015600346 -0.0075871995 -410.38996 0 Loop time of 0.382216 on 1 procs for 595 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38906657 -410.389958485 -410.389958485 Force two-norm initial, final = 0.476386 3.26084e-05 Force max component initial, final = 0.308355 3.15466e-05 Final line search alpha, max atom move = 1 3.15466e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31515 | 0.31515 | 0.31515 | 0.0 | 82.45 Neigh | 0.013825 | 0.013825 | 0.013825 | 0.0 | 3.62 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 3.42 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.14 Other | | 0.03953 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597034 -410.33865 -410.33865 109.17247 -337.50146 212.38312 452.63576 -410.33865 0 597100 -410.33991 -410.33991 -9.6302418 -15.319221 -16.328138 2.7566342 -410.33991 0 597200 -410.33994 -410.33994 0.78246424 0.70776904 0.76380894 0.87581473 -410.33994 0 597300 -410.33994 -410.33994 -0.33370657 -0.092845497 -0.62448649 -0.28378772 -410.33994 0 597400 -410.33994 -410.33994 -0.034457423 0.027380411 -0.085076488 -0.045676193 -410.33994 0 597500 -410.33994 -410.33994 -0.089200642 -0.15552428 -0.031001022 -0.081076626 -410.33994 0 597600 -410.33994 -410.33994 -0.0049301597 -0.026097073 -0.020138613 0.031445207 -410.33994 0 597700 -410.33994 -410.33994 -0.0070449835 -0.0035725467 -0.0062019597 -0.011360444 -410.33994 0 597800 -410.33994 -410.33994 -9.1772618e-08 1.913643e-05 2.1169506e-05 -4.0581254e-05 -410.33994 0 597900 -410.33994 -410.33994 1.4214179e-08 -2.543571e-09 -4.6878079e-08 9.2064188e-08 -410.33994 0 598000 -410.33994 -410.33994 6.6139693e-09 5.1754749e-09 3.6407464e-09 1.1025687e-08 -410.33994 0 598011 -410.33994 -410.33994 8.6539477e-09 1.2368099e-08 1.0960148e-08 2.633595e-09 -410.33994 0 Loop time of 0.60522 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338652138 -410.339935652 -410.339935652 Force two-norm initial, final = 0.536548 1.48557e-11 Force max component initial, final = 0.387208 1.05843e-11 Final line search alpha, max atom move = 1 1.05843e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50817 | 0.50817 | 0.50817 | 0.0 | 83.96 Neigh | 0.012425 | 0.012425 | 0.012425 | 0.0 | 2.05 Comm | 0.020527 | 0.020527 | 0.020527 | 0.0 | 3.39 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.14 Other | | 0.06309 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598011 -410.28614 -410.28614 163.47927 -307.29502 218.44735 579.28548 -410.28614 0 598100 -410.28777 -410.28777 10.012224 16.670221 3.1968843 10.169567 -410.28777 0 598200 -410.28778 -410.28778 -0.36854992 -1.6984636 1.8403363 -1.2475224 -410.28778 0 598300 -410.28778 -410.28778 -0.27845634 -0.94986336 -0.22768244 0.34217678 -410.28778 0 598400 -410.28778 -410.28778 -0.0014660837 -0.15859818 0.1282132 0.025986728 -410.28778 0 598500 -410.28778 -410.28778 0.00059719084 0.00011302726 0.0009134014 0.00076514386 -410.28778 0 598600 -410.28778 -410.28778 -1.3204341e-05 -1.5655442e-05 -1.1316854e-05 -1.2640726e-05 -410.28778 0 598653 -410.28778 -410.28778 3.8902038e-08 4.207602e-08 2.8595293e-08 4.60348e-08 -410.28778 0 Loop time of 0.406961 on 1 procs for 642 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286144509 -410.287780717 -410.287780717 Force two-norm initial, final = 0.612651 7.99714e-11 Force max component initial, final = 0.495596 3.93787e-11 Final line search alpha, max atom move = 1 3.93787e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33013 | 0.33013 | 0.33013 | 0.0 | 81.12 Neigh | 0.020761 | 0.020761 | 0.020761 | 0.0 | 5.10 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 3.54 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.14 Other | | 0.04099 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598653 -410.23671 -410.23671 155.92821 -269.02367 188.25201 548.5563 -410.23671 0 598700 -410.2381 -410.2381 -25.195568 -13.645501 -47.038725 -14.902476 -410.2381 0 598800 -410.23816 -410.23816 1.987269 2.7904421 1.3346497 1.8367151 -410.23816 0 598900 -410.23816 -410.23816 -0.11067958 0.1781936 -0.6730948 0.16286246 -410.23816 0 599000 -410.23816 -410.23816 -0.00022391805 0.00010772427 -0.0003734315 -0.00040604691 -410.23816 0 599009 -410.23816 -410.23816 0.0015679297 0.0017078247 0.0019460457 0.0010499188 -410.23816 0 Loop time of 0.224326 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.236714285 -410.238157207 -410.238157207 Force two-norm initial, final = 0.567498 2.39788e-06 Force max component initial, final = 0.469369 1.66518e-06 Final line search alpha, max atom move = 1 1.66518e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1785 | 0.1785 | 0.1785 | 0.0 | 79.57 Neigh | 0.015431 | 0.015431 | 0.015431 | 0.0 | 6.88 Comm | 0.0080471 | 0.0080471 | 0.0080471 | 0.0 | 3.59 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.14 Other | | 0.02196 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599009 -410.19412 -410.19412 159.25105 -174.66038 160.70015 491.71337 -410.19412 0 599100 -410.19524 -410.19524 1.4100859 1.4698567 4.363536 -1.6031349 -410.19524 0 599200 -410.19524 -410.19524 0.89186044 -0.45823865 0.74845047 2.3853695 -410.19524 0 599300 -410.19524 -410.19524 -0.07371084 -0.069007355 -0.11647497 -0.03565019 -410.19524 0 599400 -410.19524 -410.19524 0.00073187701 -0.0096790509 0.008591674 0.003283008 -410.19524 0 599500 -410.19524 -410.19524 -3.9012357e-07 -8.4286521e-06 4.7452433e-06 2.513038e-06 -410.19524 0 599600 -410.19524 -410.19524 -1.7971441e-07 -4.3132013e-08 -5.4582198e-07 4.9810762e-08 -410.19524 0 599700 -410.19524 -410.19524 -3.0551165e-09 2.2971139e-09 -2.3339783e-09 -9.128485e-09 -410.19524 0 599750 -410.19524 -410.19524 -1.8999479e-09 -1.1804556e-09 -1.1787773e-09 -3.3406109e-09 -410.19524 0 Loop time of 0.493781 on 1 procs for 741 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.194117479 -410.195243573 -410.195243573 Force two-norm initial, final = 0.485991 3.81872e-12 Force max component initial, final = 0.420787 2.85851e-12 Final line search alpha, max atom move = 1 2.85851e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40302 | 0.40302 | 0.40302 | 0.0 | 81.62 Neigh | 0.021138 | 0.021138 | 0.021138 | 0.0 | 4.28 Comm | 0.017256 | 0.017256 | 0.017256 | 0.0 | 3.49 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.14 Other | | 0.05155 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599750 -410.16165 -410.16165 131.51862 -115.60107 121.81764 388.33929 -410.16165 0 599800 -410.16234 -410.16234 -5.5208548 -3.2736562 -10.432758 -2.8561498 -410.16234 0 599900 -410.16235 -410.16235 -0.30825944 -0.46171773 -0.21650119 -0.24655941 -410.16235 0 600000 -410.16235 -410.16235 0.12109244 0.051944536 0.3048687 0.0064640743 -410.16235 0 600100 -410.16235 -410.16235 0.062892958 -0.038516669 0.23655121 -0.0093556707 -410.16235 0 600200 -410.16235 -410.16235 -0.0038026961 -0.0057144078 -0.0036077693 -0.0020859112 -410.16235 0 600282 -410.16235 -410.16235 -7.7521701e-05 -8.0209984e-05 -9.2131643e-05 -6.0223476e-05 -410.16235 0 Loop time of 0.327001 on 1 procs for 532 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161645931 -410.162350975 -410.162350975 Force two-norm initial, final = 0.377084 1.49789e-07 Force max component initial, final = 0.332368 7.88585e-08 Final line search alpha, max atom move = 1 7.88585e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27168 | 0.27168 | 0.27168 | 0.0 | 83.08 Neigh | 0.0093472 | 0.0093472 | 0.0093472 | 0.0 | 2.86 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 3.45 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.13 Other | | 0.03417 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600282 -410.13955 -410.13955 69.560607 -111.47835 72.100517 248.05965 -410.13955 0 600300 -410.1398 -410.1398 -50.954178 -102.70287 -24.452531 -25.707132 -410.1398 0 600400 -410.13984 -410.13984 -0.60925308 -0.60647437 0.75941734 -1.9807022 -410.13984 0 600500 -410.13984 -410.13984 -0.86518121 -0.99083931 -1.1309718 -0.47373251 -410.13984 0 600600 -410.13984 -410.13984 -0.039569424 -0.16727866 -0.050323584 0.098893977 -410.13984 0 600700 -410.13984 -410.13984 0.049740737 0.050601812 0.047918127 0.050702271 -410.13984 0 600800 -410.13984 -410.13984 0.00034513215 0.0011405714 -0.00070881312 0.00060363822 -410.13984 0 600900 -410.13984 -410.13984 -0.00015973085 -8.4477215e-05 -0.00025061337 -0.00014410195 -410.13984 0 601000 -410.13984 -410.13984 -1.0878049e-05 -2.9130356e-05 -2.7478992e-05 2.3975201e-05 -410.13984 0 601037 -410.13984 -410.13984 -1.4891527e-06 -2.9697641e-06 2.6591381e-07 -1.7636078e-06 -410.13984 0 Loop time of 0.474991 on 1 procs for 755 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.139547023 -410.139836282 -410.139836282 Force two-norm initial, final = 0.249828 3.28004e-09 Force max component initial, final = 0.212331 2.54238e-09 Final line search alpha, max atom move = 1 2.54238e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39315 | 0.39315 | 0.39315 | 0.0 | 82.77 Neigh | 0.014129 | 0.014129 | 0.014129 | 0.0 | 2.97 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 3.46 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.15 Other | | 0.05045 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601037 -410.12964 -410.12964 79.218409 60.23906 36.047191 141.36898 -410.12964 0 601100 -410.12974 -410.12974 -0.30180926 -0.66111413 0.17573546 -0.42004912 -410.12974 0 601200 -410.12974 -410.12974 -0.33322198 -1.6030724 0.49997357 0.10343287 -410.12974 0 601300 -410.12974 -410.12974 -0.66942882 -0.55515636 -0.42612376 -1.0270063 -410.12974 0 601400 -410.12974 -410.12974 -0.087164351 0.17915085 -0.053218245 -0.38742566 -410.12974 0 601500 -410.12974 -410.12974 -0.05701868 0.043329727 -0.046825461 -0.16756031 -410.12974 0 601509 -410.12974 -410.12974 -0.0024573401 0.007370551 -0.0072907784 -0.007451793 -410.12974 0 Loop time of 0.293629 on 1 procs for 472 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.129642425 -410.129737573 -410.129737573 Force two-norm initial, final = 0.140319 1.62625e-05 Force max component initial, final = 0.121015 6.37899e-06 Final line search alpha, max atom move = 1 6.37899e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24213 | 0.24213 | 0.24213 | 0.0 | 82.46 Neigh | 0.010231 | 0.010231 | 0.010231 | 0.0 | 3.48 Comm | 0.010249 | 0.010249 | 0.010249 | 0.0 | 3.49 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.16 Other | | 0.03047 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601509 -410.13164 -410.13164 -29.939931 -39.475554 -11.554482 -38.789757 -410.13164 0 601600 -410.13166 -410.13166 -1.9976841 -1.3905802 -2.8167287 -1.7857436 -410.13166 0 601700 -410.13166 -410.13166 -0.27518373 -0.14048861 -1.432289 0.74722637 -410.13166 0 601800 -410.13166 -410.13166 0.33689491 0.20764147 0.72132966 0.081713586 -410.13166 0 601900 -410.13166 -410.13166 -0.0021846518 0.035628746 -0.040121097 -0.0020616049 -410.13166 0 602000 -410.13166 -410.13166 -0.0038043454 0.0047277505 -0.017316937 0.0011761506 -410.13166 0 602054 -410.13166 -410.13166 -0.002791434 0.016037606 -0.0023726663 -0.022039242 -410.13166 0 Loop time of 0.342845 on 1 procs for 545 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131638461 -410.131661246 -410.131661246 Force two-norm initial, final = 0.052096 3.62192e-05 Force max component initial, final = 0.0337941 1.8867e-05 Final line search alpha, max atom move = 1 1.8867e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29008 | 0.29008 | 0.29008 | 0.0 | 84.61 Neigh | 0.0027442 | 0.0027442 | 0.0027442 | 0.0 | 0.80 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 3.43 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.14 Other | | 0.03769 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602054 -410.146 -410.146 -64.65458 28.385529 -50.91741 -171.43186 -410.146 0 602100 -410.14615 -410.14615 -3.0944755 0.1635979 0.77388452 -10.220909 -410.14615 0 602200 -410.14616 -410.14616 -0.11713268 -0.46108028 -1.5758563 1.6855385 -410.14616 0 602300 -410.14616 -410.14616 0.0088408103 0.05686611 -0.094029972 0.063686293 -410.14616 0 602400 -410.14616 -410.14616 -9.7196161e-05 -0.0065778555 -0.015722275 0.022008542 -410.14616 0 602500 -410.14616 -410.14616 -6.9981334e-05 -7.1657612e-05 -5.5270258e-05 -8.3016132e-05 -410.14616 0 602600 -410.14616 -410.14616 4.4453284e-08 2.1011197e-07 -1.0891246e-07 3.2160345e-08 -410.14616 0 602700 -410.14616 -410.14616 6.5832008e-09 1.1001419e-08 -8.4486019e-09 1.7196785e-08 -410.14616 0 602800 -410.14616 -410.14616 -1.4267417e-09 -1.943059e-09 -1.0805608e-09 -1.2566052e-09 -410.14616 0 602838 -410.14616 -410.14616 3.8308371e-09 3.176574e-09 3.7049951e-09 4.6109422e-09 -410.14616 0 Loop time of 0.48143 on 1 procs for 784 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.146002139 -410.146155522 -410.146155522 Force two-norm initial, final = 0.162654 6.04885e-12 Force max component initial, final = 0.146755 3.94729e-12 Final line search alpha, max atom move = 1 3.94729e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40893 | 0.40893 | 0.40893 | 0.0 | 84.94 Neigh | 0.0040107 | 0.0040107 | 0.0040107 | 0.0 | 0.83 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 3.38 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.15 Other | | 0.05132 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602838 -410.17138 -410.17138 -77.158877 135.87343 -87.211432 -280.13863 -410.17138 0 602900 -410.17179 -410.17179 -19.074239 -13.312225 -19.032044 -24.878448 -410.17179 0 603000 -410.1718 -410.1718 1.3440096 -1.094373 3.8690849 1.257317 -410.1718 0 603100 -410.1718 -410.1718 0.18024337 -1.0117018 2.3178247 -0.76539282 -410.1718 0 603200 -410.1718 -410.1718 0.067617648 -0.010968311 0.16828314 0.045538118 -410.1718 0 603300 -410.1718 -410.1718 0.043879722 0.070002492 0.021807642 0.03982903 -410.1718 0 603400 -410.1718 -410.1718 3.920427e-05 0.00020033548 -0.0001352385 5.2515838e-05 -410.1718 0 603500 -410.1718 -410.1718 1.6847957e-08 -8.4383311e-08 -1.575982e-07 2.9252538e-07 -410.1718 0 603600 -410.1718 -410.1718 1.8844259e-07 1.0126617e-07 1.6040759e-07 3.03654e-07 -410.1718 0 603700 -410.1718 -410.1718 -2.0704353e-09 -4.2390075e-09 -5.3208947e-09 3.3485964e-09 -410.1718 0 603765 -410.1718 -410.1718 -2.8134221e-09 -1.0601126e-10 -6.5400039e-09 -1.7942509e-09 -410.1718 0 Loop time of 0.615262 on 1 procs for 927 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.171384035 -410.171798518 -410.171798518 Force two-norm initial, final = 0.288016 6.16554e-12 Force max component initial, final = 0.239801 5.59812e-12 Final line search alpha, max atom move = 1 5.59812e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5223 | 0.5223 | 0.5223 | 0.0 | 84.89 Neigh | 0.0088534 | 0.0088534 | 0.0088534 | 0.0 | 1.44 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 3.25 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.15 Other | | 0.06304 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603765 -410.2068 -410.2068 -86.651786 162.9286 -117.52164 -305.36232 -410.2068 0 603800 -410.20745 -410.20745 51.932697 32.698646 30.726376 92.373068 -410.20745 0 603900 -410.20749 -410.20749 -1.5997715 -1.6039007 -14.861571 11.666158 -410.20749 0 604000 -410.20749 -410.20749 -0.059747481 0.33810877 -1.9199214 1.4025702 -410.20749 0 604100 -410.20749 -410.20749 1.1150477 0.92775628 1.4172572 1.0001296 -410.20749 0 604200 -410.20749 -410.20749 0.046014708 0.12179289 0.024205318 -0.0079540822 -410.20749 0 604300 -410.20749 -410.20749 0.0028536632 0.0062663609 -0.0083973191 0.010691948 -410.20749 0 604400 -410.20749 -410.20749 -0.0093341492 -0.0097867386 -0.0074605094 -0.0107552 -410.20749 0 604500 -410.20749 -410.20749 0.00018240311 -0.00022809263 0.0005555006 0.00021980137 -410.20749 0 604600 -410.20749 -410.20749 6.8513357e-08 8.2623012e-08 6.4199586e-08 5.8717471e-08 -410.20749 0 604692 -410.20749 -410.20749 -8.7714211e-09 7.816216e-09 -1.8919928e-08 -1.5210551e-08 -410.20749 0 Loop time of 0.736335 on 1 procs for 927 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206803483 -410.207489222 -410.207489222 Force two-norm initial, final = 0.330394 2.21976e-11 Force max component initial, final = 0.261374 1.61938e-11 Final line search alpha, max atom move = 1 1.61938e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60972 | 0.60972 | 0.60972 | 0.0 | 82.80 Neigh | 0.030825 | 0.030825 | 0.030825 | 0.0 | 4.19 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 3.19 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.13 Other | | 0.0712 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604692 -410.25121 -410.25121 -92.378988 247.84332 -145.48263 -379.49766 -410.25121 0 604700 -410.25199 -410.25199 48.998089 58.122313 48.897162 39.974792 -410.25199 0 604800 -410.25233 -410.25233 5.397108 7.3498158 13.109743 -4.2682342 -410.25233 0 604900 -410.25234 -410.25234 0.3586656 0.81378161 1.0765442 -0.81432904 -410.25234 0 605000 -410.25234 -410.25234 0.030150617 0.32855114 -0.27575443 0.037655145 -410.25234 0 605100 -410.25234 -410.25234 -0.26285599 -0.81504203 0.074572728 -0.048098657 -410.25234 0 605200 -410.25234 -410.25234 -0.028726521 -0.020446215 -0.056709546 -0.0090238006 -410.25234 0 605300 -410.25234 -410.25234 -0.0086744422 -0.012680556 -0.0058526697 -0.0074901012 -410.25234 0 605352 -410.25234 -410.25234 -0.0023453547 0.00018601818 -0.0035764948 -0.0036455876 -410.25234 0 Loop time of 0.470822 on 1 procs for 660 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251206162 -410.252339603 -410.252339603 Force two-norm initial, final = 0.426664 5.09283e-06 Force max component initial, final = 0.324798 3.12046e-06 Final line search alpha, max atom move = 1 3.12046e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38428 | 0.38428 | 0.38428 | 0.0 | 81.62 Neigh | 0.017374 | 0.017374 | 0.017374 | 0.0 | 3.69 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 3.54 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.16 Other | | 0.05159 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605352 -410.3007 -410.3007 -97.270293 294.17351 -172.84426 -413.14012 -410.3007 0 605400 -410.30186 -410.30186 -54.940072 -32.945937 -57.436905 -74.437374 -410.30186 0 605500 -410.30192 -410.30192 -3.4711836 -7.5526182 -3.2262384 0.36530572 -410.30192 0 605600 -410.30192 -410.30192 0.56801217 1.569697 -0.47606416 0.61040367 -410.30192 0 605700 -410.30192 -410.30192 0.60294801 0.17523012 0.66144744 0.97216647 -410.30192 0 605800 -410.30192 -410.30192 0.021126356 0.078455196 0.065662913 -0.08073904 -410.30192 0 605900 -410.30192 -410.30192 0.066601263 0.031721636 0.089641215 0.078440939 -410.30192 0 605930 -410.30192 -410.30192 0.023922148 0.12992934 0.0074814673 -0.065644368 -410.30192 0 Loop time of 0.42763 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.300695064 -410.301923466 -410.301923466 Force two-norm initial, final = 0.479159 0.000132799 Force max component initial, final = 0.353546 0.000111148 Final line search alpha, max atom move = 1 0.000111148 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33395 | 0.33395 | 0.33395 | 0.0 | 78.09 Neigh | 0.031957 | 0.031957 | 0.031957 | 0.0 | 7.47 Comm | 0.015821 | 0.015821 | 0.015821 | 0.0 | 3.70 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.15 Other | | 0.04518 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 80 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605930 -410.35138 -410.35138 -152.21776 297.03195 -213.29466 -540.39055 -410.35138 0 606000 -410.3529 -410.3529 24.097541 5.3885424 45.746692 21.15739 -410.3529 0 606100 -410.35292 -410.35292 1.3807168 2.5196787 2.2941079 -0.67163627 -410.35292 0 606200 -410.35292 -410.35292 0.083998672 -0.45185067 0.27251645 0.43133024 -410.35292 0 606300 -410.35292 -410.35292 -0.026900423 -0.051131106 -0.02944836 -0.00012180172 -410.35292 0 606400 -410.35292 -410.35292 -0.0025688299 -0.0077518784 -0.0020961927 0.0021415815 -410.35292 0 606500 -410.35292 -410.35292 -0.00032058986 -0.00050968392 2.256794e-05 -0.00047465362 -410.35292 0 606600 -410.35292 -410.35292 -1.998741e-05 -1.5538398e-05 1.8819996e-05 -6.3243828e-05 -410.35292 0 606700 -410.35292 -410.35292 1.0467464e-07 1.2259367e-07 1.8542968e-07 6.0005802e-09 -410.35292 0 606800 -410.35292 -410.35292 -3.4324297e-09 -8.586978e-10 -1.4730162e-09 -7.965575e-09 -410.35292 0 606819 -410.35292 -410.35292 1.0332114e-09 7.7169579e-10 -1.4440858e-10 2.4723471e-09 -410.35292 0 Loop time of 0.640307 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351384778 -410.352917225 -410.352917225 Force two-norm initial, final = 0.577701 3.42641e-12 Force max component initial, final = 0.462385 2.11576e-12 Final line search alpha, max atom move = 1 2.11576e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52791 | 0.52791 | 0.52791 | 0.0 | 82.45 Neigh | 0.017848 | 0.017848 | 0.017848 | 0.0 | 2.79 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 3.49 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.15 Other | | 0.07106 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606819 -410.3982 -410.3982 -180.04826 276.69584 -231.64956 -585.19107 -410.3982 0 606900 -410.39975 -410.39975 -23.387121 -7.6448561 -30.817522 -31.698986 -410.39975 0 607000 -410.39977 -410.39977 5.2115198 7.3018831 7.2669299 1.0657463 -410.39977 0 607100 -410.39977 -410.39977 0.74622525 0.7805977 0.25154726 1.2065308 -410.39977 0 607200 -410.39977 -410.39977 -0.068693111 -0.090429854 -0.11786645 0.002216968 -410.39977 0 607300 -410.39977 -410.39977 -0.0079389175 -0.0061800048 -0.0087304268 -0.0089063209 -410.39977 0 607400 -410.39977 -410.39977 -0.00033031885 -0.00045384039 1.9692897e-06 -0.00053908544 -410.39977 0 607500 -410.39977 -410.39977 -0.00019545414 -0.0001190122 -0.00036738303 -9.996717e-05 -410.39977 0 607600 -410.39977 -410.39977 3.5546087e-08 4.6952094e-08 4.5000381e-08 1.4685787e-08 -410.39977 0 607617 -410.39977 -410.39977 -2.9844583e-08 -2.788052e-08 -3.6226008e-08 -2.542722e-08 -410.39977 0 Loop time of 0.556398 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398198511 -410.399769011 -410.399769011 Force two-norm initial, final = 0.605188 4.97964e-11 Force max component initial, final = 0.500653 3.09928e-11 Final line search alpha, max atom move = 1 3.09928e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45437 | 0.45437 | 0.45437 | 0.0 | 81.66 Neigh | 0.019773 | 0.019773 | 0.019773 | 0.0 | 3.55 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 3.56 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.14 Other | | 0.06152 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607617 -410.43406 -410.43406 -101.34009 297.38875 -231.93332 -369.4757 -410.43406 0 607700 -410.43482 -410.43482 -13.146897 -24.898118 -14.150141 -0.39243252 -410.43482 0 607800 -410.43483 -410.43483 -0.25797582 -0.16383669 -0.12468723 -0.48540354 -410.43483 0 607900 -410.43483 -410.43483 -0.1381078 0.10895305 -0.36530741 -0.15796903 -410.43483 0 608000 -410.43483 -410.43483 0.00017284037 -0.010118843 0.012150505 -0.0015131408 -410.43483 0 608100 -410.43483 -410.43483 -2.6985205e-06 -1.6282915e-06 -3.5251182e-06 -2.9421517e-06 -410.43483 0 608200 -410.43483 -410.43483 -8.5901525e-10 1.2613848e-09 1.9744588e-09 -5.8128894e-09 -410.43483 0 608300 -410.43483 -410.43483 -7.4018377e-09 -1.0091143e-08 -5.9894036e-09 -6.1249663e-09 -410.43483 0 608393 -410.43483 -410.43483 -2.0895579e-10 -8.3513362e-10 -2.0548773e-10 4.1375397e-10 -410.43483 0 Loop time of 0.542486 on 1 procs for 776 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434055674 -410.434830574 -410.434830574 Force two-norm initial, final = 0.463347 1.54042e-12 Force max component initial, final = 0.316054 7.14116e-13 Final line search alpha, max atom move = 1 7.14116e-13 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43853 | 0.43853 | 0.43853 | 0.0 | 80.84 Neigh | 0.025344 | 0.025344 | 0.025344 | 0.0 | 4.67 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 3.55 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.14 Other | | 0.05849 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608393 -410.45149 -410.45149 -46.617765 262.55091 -221.90134 -180.50287 -410.45149 0 608400 -410.45168 -410.45168 2.4176291 19.239542 15.782023 -27.768678 -410.45168 0 608500 -410.45173 -410.45173 0.70805421 2.592325 -0.52313219 0.054969859 -410.45173 0 608600 -410.45173 -410.45173 0.089637043 -0.17709463 0.16668814 0.27931761 -410.45173 0 608700 -410.45173 -410.45173 0.031627056 -0.096919164 0.10821923 0.0835811 -410.45173 0 608800 -410.45173 -410.45173 0.00050056267 0.00042400408 -0.00067029714 0.0017479811 -410.45173 0 608900 -410.45173 -410.45173 0.00092214967 0.0024711955 -0.0010787731 0.0013740266 -410.45173 0 608901 -410.45173 -410.45173 -2.4916587e-05 -0.00013044383 0.00011426259 -5.8568523e-05 -410.45173 0 Loop time of 0.360295 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.45149085 -410.451732934 -410.451732934 Force two-norm initial, final = 0.336531 6.54436e-07 Force max component initial, final = 0.224571 1.46004e-07 Final line search alpha, max atom move = 1 1.46004e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29272 | 0.29272 | 0.29272 | 0.0 | 81.25 Neigh | 0.014363 | 0.014363 | 0.014363 | 0.0 | 3.99 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 3.57 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.15 Other | | 0.03971 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608901 -410.44666 -410.44666 15.83855 212.88364 -209.80817 44.440175 -410.44666 0 609000 -410.44673 -410.44673 3.279058 0.31281381 8.6668535 0.85750685 -410.44673 0 609100 -410.44673 -410.44673 0.12654993 0.21457741 0.16330024 0.0017721309 -410.44673 0 609200 -410.44673 -410.44673 0.0098105826 0.0076683984 0.023204104 -0.0014407548 -410.44673 0 609300 -410.44673 -410.44673 0.00032929475 0.00032827925 0.00032459651 0.0003350085 -410.44673 0 609400 -410.44673 -410.44673 -1.4465589e-08 -1.0424017e-08 -1.5378146e-08 -1.7594603e-08 -410.44673 0 609500 -410.44673 -410.44673 -5.721289e-10 -3.8699715e-10 -5.2002819e-10 -8.0936135e-10 -410.44673 0 609562 -410.44673 -410.44673 9.4139994e-10 6.0533257e-10 -8.9142474e-10 3.110292e-09 -410.44673 0 Loop time of 0.399423 on 1 procs for 661 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446659703 -410.446725922 -410.446725922 Force two-norm initial, final = 0.25959 3.23053e-12 Force max component initial, final = 0.182081 2.66024e-12 Final line search alpha, max atom move = 1 2.66024e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33765 | 0.33765 | 0.33765 | 0.0 | 84.53 Neigh | 0.00422 | 0.00422 | 0.00422 | 0.0 | 1.06 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 3.40 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.15 Other | | 0.04322 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609562 -410.41737 -410.41737 87.020268 135.27754 -175.39321 301.17648 -410.41737 0 609600 -410.41787 -410.41787 -8.4733417 -17.062127 0.7313681 -9.0892666 -410.41787 0 609700 -410.41789 -410.41789 0.54861982 0.73204135 -0.51609624 1.4299143 -410.41789 0 609800 -410.41789 -410.41789 1.3744126 4.2788363 0.20460349 -0.36020193 -410.41789 0 609900 -410.4179 -410.4179 0.084855072 -0.14630978 0.18922971 0.21164529 -410.4179 0 610000 -410.4179 -410.4179 -0.16459059 -0.21152146 -0.16636498 -0.11588532 -410.4179 0 610100 -410.4179 -410.4179 0.024624894 0.014611627 0.044484871 0.014778185 -410.4179 0 610112 -410.4179 -410.4179 0.0096420736 0.021959383 0.012605782 -0.0056389444 -410.4179 0 Loop time of 0.333868 on 1 procs for 550 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417371184 -410.417895028 -410.417895028 Force two-norm initial, final = 0.332484 2.59362e-05 Force max component initial, final = 0.257602 1.87823e-05 Final line search alpha, max atom move = 1 1.87823e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27763 | 0.27763 | 0.27763 | 0.0 | 83.15 Neigh | 0.0085344 | 0.0085344 | 0.0085344 | 0.0 | 2.56 Comm | 0.011618 | 0.011618 | 0.011618 | 0.0 | 3.48 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.15 Other | | 0.03548 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610112 -410.3643 -410.3643 180.10335 66.836233 -101.01693 574.49076 -410.3643 0 610200 -410.36601 -410.36601 -2.3365733 -5.7844116 0.71879302 -1.9441014 -410.36601 0 610300 -410.36601 -410.36601 0.9412474 2.4766337 1.5765071 -1.2293986 -410.36601 0 610400 -410.36602 -410.36602 1.0566283 1.6881488 1.6386344 -0.15689841 -410.36602 0 610500 -410.36602 -410.36602 -0.016210729 -0.038357352 -0.01677365 0.0064988159 -410.36602 0 610600 -410.36602 -410.36602 -5.3134404e-05 -0.00016188489 9.8400758e-05 -9.5919083e-05 -410.36602 0 610700 -410.36602 -410.36602 -2.3854063e-05 -2.7483839e-05 -3.0708722e-05 -1.3369628e-05 -410.36602 0 610800 -410.36602 -410.36602 2.0247173e-07 1.818856e-07 3.2264873e-07 1.0288087e-07 -410.36602 0 610900 -410.36602 -410.36602 -2.0776428e-08 -2.0886813e-08 -1.2563946e-08 -2.8878525e-08 -410.36602 0 610909 -410.36602 -410.36602 8.5706232e-09 7.593991e-09 -4.7056591e-10 1.8588444e-08 -410.36602 0 Loop time of 0.460459 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364303928 -410.366015253 -410.366015253 Force two-norm initial, final = 0.529353 1.76509e-11 Force max component initial, final = 0.491406 1.5898e-11 Final line search alpha, max atom move = 1 1.5898e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37903 | 0.37903 | 0.37903 | 0.0 | 82.32 Neigh | 0.016893 | 0.016893 | 0.016893 | 0.0 | 3.67 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 3.52 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.14 Other | | 0.04755 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610909 -410.29219 -410.29219 245.30959 -15.754706 -57.9092 809.59268 -410.29219 0 611000 -410.29534 -410.29534 28.201077 40.099204 32.211003 12.293023 -410.29534 0 611100 -410.29538 -410.29538 -6.4601924 -10.154544 -2.5433544 -6.6826786 -410.29538 0 611200 -410.29538 -410.29538 -0.4979133 -1.2968205 0.56187809 -0.75879743 -410.29538 0 611300 -410.29538 -410.29538 -0.044386408 -0.13732162 0.19510399 -0.19094159 -410.29538 0 611400 -410.29538 -410.29538 -0.085731395 -0.11295069 0.020100969 -0.16434446 -410.29538 0 611500 -410.29538 -410.29538 -0.014095627 -0.026934116 -0.008017647 -0.0073351176 -410.29538 0 611600 -410.29538 -410.29538 -0.0017661323 -0.017369695 0.0124444 -0.00037310262 -410.29538 0 611700 -410.29538 -410.29538 1.5652574e-07 3.4592489e-07 4.9440244e-07 -3.707501e-07 -410.29538 0 611800 -410.29538 -410.29538 1.0437252e-07 4.2476024e-08 7.5208994e-08 1.9543256e-07 -410.29538 0 611900 -410.29538 -410.29538 4.9023416e-09 2.9627027e-09 1.3109811e-08 -1.3654894e-09 -410.29538 0 611906 -410.29538 -410.29538 2.6710484e-09 6.2632368e-09 4.903253e-10 1.2595831e-09 -410.29538 0 Loop time of 0.630052 on 1 procs for 997 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.292190323 -410.295381425 -410.295381425 Force two-norm initial, final = 0.731259 7.18936e-12 Force max component initial, final = 0.692603 5.35996e-12 Final line search alpha, max atom move = 1 5.35996e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50925 | 0.50925 | 0.50925 | 0.0 | 80.83 Neigh | 0.031687 | 0.031687 | 0.031687 | 0.0 | 5.03 Comm | 0.022737 | 0.022737 | 0.022737 | 0.0 | 3.61 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.14 Other | | 0.0653 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611906 -410.2069 -410.2069 266.72455 -121.60704 -45.151509 966.9322 -410.2069 0 612000 -410.21126 -410.21126 -7.6549194 -19.912636 -7.7336186 4.6814962 -410.21126 0 612100 -410.21127 -410.21127 -1.2861601 -1.6175519 -1.2358813 -1.0050472 -410.21127 0 612200 -410.21127 -410.21127 -1.8552711 -0.62794534 -2.2893465 -2.6485214 -410.21127 0 612300 -410.21127 -410.21127 -0.1246975 -0.076204174 -0.027375709 -0.27051263 -410.21127 0 612400 -410.21127 -410.21127 -0.015687386 -0.053075197 -0.030742192 0.036755232 -410.21127 0 612500 -410.21127 -410.21127 -0.0034383797 -0.0034571666 -0.00030350096 -0.0065544716 -410.21127 0 612582 -410.21127 -410.21127 -0.0020592194 -0.0024360333 -0.0018828429 -0.0018587821 -410.21127 0 Loop time of 0.442613 on 1 procs for 676 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206897753 -410.211274551 -410.211274551 Force two-norm initial, final = 0.877081 3.51814e-06 Force max component initial, final = 0.827368 2.08533e-06 Final line search alpha, max atom move = 1 2.08533e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35755 | 0.35755 | 0.35755 | 0.0 | 80.78 Neigh | 0.022435 | 0.022435 | 0.022435 | 0.0 | 5.07 Comm | 0.015876 | 0.015876 | 0.015876 | 0.0 | 3.59 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.14 Other | | 0.04604 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612582 -410.11556 -410.11556 335.0134 -161.85751 76.676438 1090.2213 -410.11556 0 612600 -410.12028 -410.12028 4.5598351 15.151442 -57.029976 55.55804 -410.12028 0 612700 -410.12095 -410.12095 -0.59984261 -0.56296414 -0.41306887 -0.82349481 -410.12095 0 612800 -410.12095 -410.12095 0.85854079 0.42922458 1.2429633 0.90343451 -410.12095 0 612900 -410.12095 -410.12095 -0.10361039 0.0078032757 0.12158077 -0.44021521 -410.12095 0 613000 -410.12095 -410.12095 0.012621736 -0.023828375 0.19275338 -0.1310598 -410.12095 0 613100 -410.12095 -410.12095 9.6865077e-05 0.00096155237 -0.00012562966 -0.00054532748 -410.12095 0 613200 -410.12095 -410.12095 7.214722e-05 0.00045963737 -6.084032e-06 -0.00023711167 -410.12095 0 613300 -410.12095 -410.12095 4.39325e-06 4.4437986e-06 4.3867573e-06 4.3491943e-06 -410.12095 0 613400 -410.12095 -410.12095 -1.8738702e-08 -1.9002417e-08 -4.4103799e-09 -3.2803311e-08 -410.12095 0 613500 -410.12095 -410.12095 -1.3030306e-09 -2.0653167e-09 -6.9053446e-10 -1.1532406e-09 -410.12095 0 613507 -410.12095 -410.12095 -1.3012107e-08 -8.2545761e-09 -1.6440582e-08 -1.4341164e-08 -410.12095 0 Loop time of 0.578974 on 1 procs for 925 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.115556605 -410.12095422 -410.12095422 Force two-norm initial, final = 0.991707 2.00334e-11 Force max component initial, final = 0.933071 1.40738e-11 Final line search alpha, max atom move = 1 1.40738e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47395 | 0.47395 | 0.47395 | 0.0 | 81.86 Neigh | 0.022679 | 0.022679 | 0.022679 | 0.0 | 3.92 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 3.53 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.14 Other | | 0.0609 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613507 -410.02494 -410.02494 298.81504 -199.60183 6.143905 1089.903 -410.02494 0 613600 -410.03015 -410.03015 9.8026586 20.716815 9.4699216 -0.77876103 -410.03015 0 613700 -410.0302 -410.0302 2.8313663 0.5389377 2.1963935 5.7587677 -410.0302 0 613800 -410.0302 -410.0302 -0.060892193 -0.063444131 -0.070700324 -0.048532124 -410.0302 0 613900 -410.0302 -410.0302 -3.5609513e-05 7.5037786e-05 0.00017214231 -0.00035400863 -410.0302 0 613936 -410.0302 -410.0302 0.0001235028 -0.0033907395 0.0049029766 -0.0011417287 -410.0302 0 Loop time of 0.287007 on 1 procs for 429 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.024940836 -410.030197725 -410.030197725 Force two-norm initial, final = 0.993278 5.31334e-06 Force max component initial, final = 0.933065 4.19843e-06 Final line search alpha, max atom move = 1 4.19843e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22059 | 0.22059 | 0.22059 | 0.0 | 76.86 Neigh | 0.027118 | 0.027118 | 0.027118 | 0.0 | 9.45 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 3.75 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.14 Other | | 0.02808 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613936 -410.00189 -410.00189 91.21942 16.130975 -68.44673 325.97402 -410.00189 0 614000 -410.00234 -410.00234 -1.9600962 17.94183 -4.5947786 -19.22734 -410.00234 0 614100 -410.00235 -410.00235 0.20806308 0.26559386 0.64218581 -0.28359042 -410.00235 0 614200 -410.00235 -410.00235 0.41410872 0.18584794 0.036097143 1.0203811 -410.00235 0 614300 -410.00235 -410.00235 -4.5227067e-05 -0.0010919712 0.032949303 -0.031993013 -410.00235 0 614400 -410.00235 -410.00235 0.07813841 0.062871132 0.12099324 0.050550859 -410.00235 0 614500 -410.00235 -410.00235 0.0010068044 -0.012763734 -0.00863537 0.024419518 -410.00235 0 614600 -410.00235 -410.00235 0.0026593263 0.0081955149 -0.00069637141 0.00047883533 -410.00235 0 614670 -410.00235 -410.00235 0.00023037608 -0.00079552167 0.0018533585 -0.0003667086 -410.00235 0 Loop time of 0.503763 on 1 procs for 734 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001889056 -410.002348734 -410.002348734 Force two-norm initial, final = 0.298059 2.20216e-06 Force max component initial, final = 0.279141 1.5873e-06 Final line search alpha, max atom move = 1 1.5873e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40714 | 0.40714 | 0.40714 | 0.0 | 80.82 Neigh | 0.012841 | 0.012841 | 0.012841 | 0.0 | 2.55 Comm | 0.029126 | 0.029126 | 0.029126 | 0.0 | 5.78 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.14 Other | | 0.05381 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614670 -409.90923 -409.90923 369.80239 -158.67627 51.045192 1217.0383 -409.90923 0 614700 -409.91445 -409.91445 -89.007174 -304.33492 44.735743 -7.4223485 -409.91445 0 614800 -409.91507 -409.91507 -1.1375919 1.3125725 -1.5738857 -3.1514625 -409.91507 0 614900 -409.91508 -409.91508 0.061985137 -2.330177 1.1174536 1.3986788 -409.91508 0 615000 -409.91508 -409.91508 -0.0619258 -0.025009517 -0.086273383 -0.0744945 -409.91508 0 615075 -409.91508 -409.91508 -0.00015441313 0.0031507244 0.0025239978 -0.0061379615 -409.91508 0 Loop time of 0.304908 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909234911 -409.915077324 -409.915077324 Force two-norm initial, final = 1.09421 8.21498e-06 Force max component initial, final = 1.04227 5.25562e-06 Final line search alpha, max atom move = 1 5.25562e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23278 | 0.23278 | 0.23278 | 0.0 | 76.34 Neigh | 0.028234 | 0.028234 | 0.028234 | 0.0 | 9.26 Comm | 0.011547 | 0.011547 | 0.011547 | 0.0 | 3.79 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.15 Other | | 0.03183 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615075 -409.83384 -409.83384 289.49667 -151.62627 29.953668 990.16262 -409.83384 0 615100 -409.83769 -409.83769 -127.81835 -2.407672 -133.14068 -247.9067 -409.83769 0 615200 -409.83805 -409.83805 -3.7419789 -8.2771595 -2.7294164 -0.21936096 -409.83805 0 615300 -409.83806 -409.83806 0.05589296 0.069582063 0.27488819 -0.17679137 -409.83806 0 615400 -409.83806 -409.83806 -0.0059685919 0.012302152 0.023719832 -0.05392776 -409.83806 0 615500 -409.83806 -409.83806 -0.016908098 -0.0010374107 -0.016853623 -0.03283326 -409.83806 0 615600 -409.83806 -409.83806 -9.5163516e-05 -0.0019444114 0.00048897414 0.0011699467 -409.83806 0 615700 -409.83806 -409.83806 -9.8635901e-06 6.0335092e-05 -5.4213311e-05 -3.5712551e-05 -409.83806 0 615800 -409.83806 -409.83806 -7.8741314e-07 -1.2564991e-07 -3.0125005e-07 -1.9353394e-06 -409.83806 0 615868 -409.83806 -409.83806 2.759112e-09 1.0171872e-09 4.9269745e-09 2.3331741e-09 -409.83806 0 Loop time of 0.506405 on 1 procs for 793 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83384114 -409.838058393 -409.838058393 Force two-norm initial, final = 0.897417 6.85279e-12 Force max component initial, final = 0.848287 4.22205e-12 Final line search alpha, max atom move = 1 4.22205e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40957 | 0.40957 | 0.40957 | 0.0 | 80.88 Neigh | 0.025116 | 0.025116 | 0.025116 | 0.0 | 4.96 Comm | 0.018038 | 0.018038 | 0.018038 | 0.0 | 3.56 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.14 Other | | 0.05286 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615868 -409.7682 -409.7682 208.78998 -195.869 -13.432835 835.67178 -409.7682 0 615900 -409.77106 -409.77106 -5.4814008 -11.523991 -10.220655 5.3004434 -409.77106 0 616000 -409.77118 -409.77118 -2.6700807 -4.033325 -1.8009448 -2.1759722 -409.77118 0 616100 -409.77118 -409.77118 -0.05534449 0.067891205 -0.044838403 -0.18908627 -409.77118 0 616200 -409.77118 -409.77118 -0.013932281 -0.1272636 0.21984564 -0.13437888 -409.77118 0 616300 -409.77118 -409.77118 -0.0074671214 0.0065776292 -0.00013538097 -0.028843612 -409.77118 0 616400 -409.77118 -409.77118 -0.018310315 0.016821205 -0.027467931 -0.04428422 -409.77118 0 616500 -409.77118 -409.77118 -0.019964508 -0.017526836 -0.025258696 -0.017107993 -409.77118 0 616600 -409.77118 -409.77118 -0.00057325623 -0.00074627044 -0.00058383774 -0.00038966051 -409.77118 0 616700 -409.77118 -409.77118 3.5146638e-09 4.27924e-09 2.8060999e-09 3.4586516e-09 -409.77118 0 616800 -409.77118 -409.77118 1.5510502e-08 8.5740394e-09 3.0653849e-08 7.3036167e-09 -409.77118 0 616870 -409.77118 -409.77118 1.5483358e-09 3.7984286e-09 1.7354075e-09 -8.8882875e-10 -409.77118 0 Loop time of 0.635746 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.768196943 -409.771183165 -409.771183165 Force two-norm initial, final = 0.767313 4.11881e-12 Force max component initial, final = 0.716133 3.25627e-12 Final line search alpha, max atom move = 1 3.25627e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51862 | 0.51862 | 0.51862 | 0.0 | 81.58 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 4.15 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 3.56 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.14 Other | | 0.06704 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616870 -409.71428 -409.71428 171.8844 -164.93216 -12.239277 692.82463 -409.71428 0 616900 -409.71618 -409.71618 -2.7518964 -23.626132 -3.832743 19.203186 -409.71618 0 617000 -409.71632 -409.71632 -0.019154348 -5.6892167 0.25083265 5.3809211 -409.71632 0 617100 -409.71632 -409.71632 -0.19994854 0.34993701 -0.43610406 -0.51367856 -409.71632 0 617200 -409.71632 -409.71632 -0.15482388 0.35796197 -0.28179827 -0.54063535 -409.71632 0 617300 -409.71632 -409.71632 -0.074668225 -0.15121461 0.1079422 -0.18073227 -409.71632 0 617400 -409.71632 -409.71632 -0.01237127 0.0044666976 -0.00014531878 -0.041435188 -409.71632 0 617500 -409.71632 -409.71632 -0.00027428252 -0.001178452 0.00086276829 -0.00050716386 -409.71632 0 617600 -409.71632 -409.71632 -1.0289527e-06 -5.0394404e-05 -4.5998397e-05 9.3305943e-05 -409.71632 0 617700 -409.71632 -409.71632 7.1899588e-09 4.4286071e-09 2.941996e-09 1.4199273e-08 -409.71632 0 617800 -409.71632 -409.71632 4.1265297e-09 4.9019398e-09 1.8951034e-09 5.5825458e-09 -409.71632 0 617817 -409.71632 -409.71632 -1.6420685e-09 -1.1956022e-09 -1.802258e-09 -1.9283452e-09 -409.71632 0 Loop time of 0.606925 on 1 procs for 947 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.714279329 -409.716321283 -409.716321283 Force two-norm initial, final = 0.636229 2.93782e-12 Force max component initial, final = 0.593846 1.65269e-12 Final line search alpha, max atom move = 1 1.65269e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49926 | 0.49926 | 0.49926 | 0.0 | 82.26 Neigh | 0.020948 | 0.020948 | 0.020948 | 0.0 | 3.45 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 3.52 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.14 Other | | 0.06439 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617817 -409.67251 -409.67251 148.62537 -114.12778 12.731795 547.27209 -409.67251 0 617900 -409.67378 -409.67378 -3.6643824 -15.53871 5.2883551 -0.74279203 -409.67378 0 618000 -409.67379 -409.67379 -2.7296371 -1.1880006 -3.84249 -3.1584208 -409.67379 0 618100 -409.67379 -409.67379 -0.59376664 -0.75603305 -0.020719783 -1.0045471 -409.67379 0 618200 -409.67379 -409.67379 0.0035092966 0.030713479 0.011829816 -0.032015405 -409.67379 0 618300 -409.67379 -409.67379 -0.054911181 0.034063411 -0.072972956 -0.125824 -409.67379 0 618400 -409.67379 -409.67379 -0.0073162535 -0.0063169414 -0.036137846 0.020506027 -409.67379 0 618500 -409.67379 -409.67379 0.0009743836 0.0008025941 0.00029815729 0.0018223994 -409.67379 0 618600 -409.67379 -409.67379 9.2905043e-08 -5.9181461e-06 6.0544146e-06 1.4244666e-07 -409.67379 0 618669 -409.67379 -409.67379 9.4717582e-11 -2.9365674e-09 1.9120961e-09 1.308624e-09 -409.67379 0 Loop time of 0.569046 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.672507725 -409.673788863 -409.673788863 Force two-norm initial, final = 0.49966 6.97775e-12 Force max component initial, final = 0.469174 2.51812e-12 Final line search alpha, max atom move = 1 2.51812e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46575 | 0.46575 | 0.46575 | 0.0 | 81.85 Neigh | 0.021116 | 0.021116 | 0.021116 | 0.0 | 3.71 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 3.52 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.14 Other | | 0.06122 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618669 -409.64319 -409.64319 105.0325 -75.265058 9.0045202 381.35803 -409.64319 0 618700 -409.64377 -409.64377 -37.126426 -60.946555 -10.292015 -40.14071 -409.64377 0 618800 -409.64382 -409.64382 0.9639232 -1.7226752 1.1733118 3.441133 -409.64382 0 618900 -409.64382 -409.64382 0.39012339 1.0657589 0.10478158 -0.00017031365 -409.64382 0 619000 -409.64382 -409.64382 1.7666336 2.1546869 1.7373416 1.4078723 -409.64382 0 619100 -409.64382 -409.64382 0.013602662 0.091753743 -0.029109552 -0.021836206 -409.64382 0 619200 -409.64382 -409.64382 0.00072434285 0.0014197369 -0.00069265205 0.0014459437 -409.64382 0 619300 -409.64382 -409.64382 1.0840568e-05 2.6563062e-05 1.3552213e-06 4.6034192e-06 -409.64382 0 619365 -409.64382 -409.64382 -6.2195539e-08 -8.8252035e-08 -7.7575916e-08 -2.0758667e-08 -409.64382 0 Loop time of 0.431368 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.643191323 -409.643821671 -409.643821671 Force two-norm initial, final = 0.347525 2.75155e-10 Force max component initial, final = 0.326989 7.56828e-11 Final line search alpha, max atom move = 1 7.56828e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35982 | 0.35982 | 0.35982 | 0.0 | 83.41 Neigh | 0.010108 | 0.010108 | 0.010108 | 0.0 | 2.34 Comm | 0.014828 | 0.014828 | 0.014828 | 0.0 | 3.44 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.15 Other | | 0.04584 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619365 -409.6268 -409.6268 78.14468 5.923723 4.4964342 224.01388 -409.6268 0 619400 -409.62701 -409.62701 49.740354 36.398563 66.822787 45.999713 -409.62701 0 619500 -409.62702 -409.62702 -0.26042353 -0.17325876 -0.24409893 -0.36391289 -409.62702 0 619600 -409.62702 -409.62702 0.055051004 0.1551391 0.095834974 -0.085821064 -409.62702 0 619700 -409.62702 -409.62702 -0.0033089077 0.010362066 -0.020243372 -4.5417092e-05 -409.62702 0 619772 -409.62702 -409.62702 0.00075542858 -0.0071501121 0.014432534 -0.0050161359 -409.62702 0 Loop time of 0.267095 on 1 procs for 407 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626804965 -409.627024365 -409.627024365 Force two-norm initial, final = 0.200669 1.46852e-05 Force max component initial, final = 0.192099 1.23774e-05 Final line search alpha, max atom move = 1 1.23774e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21945 | 0.21945 | 0.21945 | 0.0 | 82.16 Neigh | 0.009223 | 0.009223 | 0.009223 | 0.0 | 3.45 Comm | 0.0093553 | 0.0093553 | 0.0093553 | 0.0 | 3.50 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.14 Other | | 0.02859 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619772 -409.6241 -409.6241 35.930622 52.062035 -0.39842295 56.128254 -409.6241 0 619800 -409.62413 -409.62413 0.86732707 6.7843837 -8.6594452 4.4770428 -409.62413 0 619900 -409.62413 -409.62413 0.056875747 -0.53835702 0.31232089 0.39666337 -409.62413 0 620000 -409.62413 -409.62413 0.21805854 -0.072670218 0.81756661 -0.090720771 -409.62413 0 620100 -409.62413 -409.62413 0.14818208 0.47440226 0.26281603 -0.29267205 -409.62413 0 620200 -409.62413 -409.62413 0.24065723 0.34453206 0.21863841 0.15880122 -409.62413 0 620300 -409.62413 -409.62413 -6.2554705e-05 0.00022240384 -0.00018907232 -0.00022099563 -409.62413 0 620357 -409.62413 -409.62413 0.00047265873 0.00052892011 0.00046175821 0.00042729786 -409.62413 0 Loop time of 0.363637 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624095934 -409.624128478 -409.624128478 Force two-norm initial, final = 0.0691983 7.0613e-07 Force max component initial, final = 0.0481356 4.53602e-07 Final line search alpha, max atom move = 1 4.53602e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30914 | 0.30914 | 0.30914 | 0.0 | 85.01 Neigh | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.52 Comm | 0.012371 | 0.012371 | 0.012371 | 0.0 | 3.40 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.16 Other | | 0.03958 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620357 -409.6342 -409.6342 -75.263466 -62.479735 -6.8933999 -156.41726 -409.6342 0 620400 -409.63431 -409.63431 -1.2634751 -1.275404 -2.9872956 0.47227429 -409.63431 0 620500 -409.63432 -409.63432 1.7891548 2.2215933 0.92497715 2.2208941 -409.63432 0 620600 -409.63432 -409.63432 -0.53307162 0.1412136 -0.52523419 -1.2151943 -409.63432 0 620700 -409.63432 -409.63432 0.58150109 0.4337598 -0.25395705 1.5647005 -409.63432 0 620800 -409.63432 -409.63432 0.05651558 0.11716262 0.048482453 0.0039016692 -409.63432 0 620900 -409.63432 -409.63432 0.050460653 0.060310336 -0.0014902857 0.092561909 -409.63432 0 621000 -409.63432 -409.63432 0.0040337791 -0.00089448004 0.00063318477 0.012362633 -409.63432 0 621100 -409.63432 -409.63432 -0.0022588479 -0.00054628508 -0.0065676439 0.00033738531 -409.63432 0 621200 -409.63432 -409.63432 -0.00089490864 -0.00058703365 -0.0011310787 -0.00096661357 -409.63432 0 621300 -409.63432 -409.63432 -4.7875306e-08 -1.1312444e-07 6.8432456e-07 -7.1482604e-07 -409.63432 0 621400 -409.63432 -409.63432 -1.4621207e-08 -2.2832697e-08 -1.4932751e-08 -6.0981743e-09 -409.63432 0 621500 -409.63432 -409.63432 -2.2921826e-08 -4.3292886e-08 1.3552032e-08 -3.9024626e-08 -409.63432 0 621564 -409.63432 -409.63432 1.686214e-09 -3.3529763e-09 3.3257973e-09 5.0858212e-09 -409.63432 0 Loop time of 0.758336 on 1 procs for 1207 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.634196829 -409.634317297 -409.634317297 Force two-norm initial, final = 0.150433 6.3177e-12 Force max component initial, final = 0.134148 4.36164e-12 Final line search alpha, max atom move = 1 4.36164e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63965 | 0.63965 | 0.63965 | 0.0 | 84.35 Neigh | 0.0096457 | 0.0096457 | 0.0096457 | 0.0 | 1.27 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 3.40 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.03 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.14 Other | | 0.08191 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621564 -409.65805 -409.65805 -83.035989 57.291708 -10.868765 -295.53091 -409.65805 0 621600 -409.65843 -409.65843 -2.0154439 8.5076955 -11.465194 -3.0888331 -409.65843 0 621700 -409.65845 -409.65845 -0.8627179 -0.53406922 -2.0728437 0.018759209 -409.65845 0 621800 -409.65845 -409.65845 0.51421882 0.16689847 -0.52787354 1.9036315 -409.65845 0 621900 -409.65845 -409.65845 0.10491091 0.065678695 0.18526534 0.063788695 -409.65845 0 622000 -409.65845 -409.65845 -0.0010394688 -0.00091109267 -0.001044203 -0.0011631107 -409.65845 0 622100 -409.65845 -409.65845 2.8245892e-07 2.0912246e-07 1.1913694e-07 5.1911737e-07 -409.65845 0 622137 -409.65845 -409.65845 -1.5757017e-08 -2.2251878e-08 -2.0509959e-08 -4.509216e-09 -409.65845 0 Loop time of 0.366442 on 1 procs for 573 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658052737 -409.658448885 -409.658448885 Force two-norm initial, final = 0.269203 3.83854e-11 Force max component initial, final = 0.253436 1.90798e-11 Final line search alpha, max atom move = 1 1.90798e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29667 | 0.29667 | 0.29667 | 0.0 | 80.96 Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 5.18 Comm | 0.012888 | 0.012888 | 0.012888 | 0.0 | 3.52 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.13 Other | | 0.03732 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622137 -409.69428 -409.69428 -123.50159 95.410279 -15.04689 -450.86816 -409.69428 0 622200 -409.69518 -409.69518 -6.2426104 -21.693199 15.569922 -12.604554 -409.69518 0 622300 -409.6952 -409.6952 -0.95794131 -1.8801374 0.15822637 -1.1519129 -409.6952 0 622400 -409.6952 -409.6952 -0.071837191 -0.025712844 -0.00070782522 -0.1890909 -409.6952 0 622500 -409.6952 -409.6952 -0.040971083 -0.10803432 -0.063732506 0.048853573 -409.6952 0 622600 -409.6952 -409.6952 -3.8307745e-05 0.00012818284 0.00040592221 -0.00064902829 -409.6952 0 622700 -409.6952 -409.6952 -9.8573455e-07 4.4397803e-06 7.1635669e-06 -1.4560551e-05 -409.6952 0 622800 -409.6952 -409.6952 -3.7824222e-07 -3.1160436e-07 -4.2465755e-07 -3.9846476e-07 -409.6952 0 622900 -409.6952 -409.6952 1.8166307e-09 -1.9813007e-09 7.0823198e-09 3.4887316e-10 -409.6952 0 622923 -409.6952 -409.6952 -2.6706489e-09 -2.7871814e-09 -3.6592895e-09 -1.5654759e-09 -409.6952 0 Loop time of 0.515691 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694276109 -409.695199329 -409.695199329 Force two-norm initial, final = 0.411822 5.02476e-12 Force max component initial, final = 0.386612 3.13741e-12 Final line search alpha, max atom move = 1 3.13741e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42777 | 0.42777 | 0.42777 | 0.0 | 82.95 Neigh | 0.013839 | 0.013839 | 0.013839 | 0.0 | 2.68 Comm | 0.01781 | 0.01781 | 0.01781 | 0.0 | 3.45 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.15 Other | | 0.05532 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622923 -409.74268 -409.74268 -139.91144 146.73592 15.610058 -582.0803 -409.74268 0 623000 -409.74425 -409.74425 4.7647416 4.5311768 4.5180204 5.2450276 -409.74425 0 623100 -409.74427 -409.74427 -1.6855366 -1.3710157 -1.9884012 -1.697193 -409.74427 0 623200 -409.74427 -409.74427 -0.074166555 -0.10692239 -0.11076043 -0.0048168455 -409.74427 0 623300 -409.74427 -409.74427 -0.01327212 -0.017037334 0.014105906 -0.036884933 -409.74427 0 623301 -409.74427 -409.74427 0.0009878058 -0.0037823752 -0.002491239 0.0092370317 -409.74427 0 Loop time of 0.254094 on 1 procs for 378 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742679289 -409.744270681 -409.744270681 Force two-norm initial, final = 0.535952 1.76643e-05 Force max component initial, final = 0.499055 7.92011e-06 Final line search alpha, max atom move = 1 7.92011e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19816 | 0.19816 | 0.19816 | 0.0 | 77.99 Neigh | 0.020848 | 0.020848 | 0.020848 | 0.0 | 8.20 Comm | 0.0093453 | 0.0093453 | 0.0093453 | 0.0 | 3.68 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.13 Other | | 0.02533 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623301 -409.80334 -409.80334 -154.05362 193.10548 45.720091 -700.98644 -409.80334 0 623400 -409.8056 -409.8056 -10.116753 -12.935251 -28.751652 11.336643 -409.8056 0 623500 -409.80564 -409.80564 0.34292069 -0.057945887 0.55380743 0.53290054 -409.80564 0 623600 -409.80564 -409.80564 0.2416343 0.092057186 0.38311082 0.2497349 -409.80564 0 623700 -409.80564 -409.80564 0.033222625 0.045564331 0.08887016 -0.034766616 -409.80564 0 623800 -409.80564 -409.80564 -0.037539312 -0.057041765 -0.029344071 -0.026232101 -409.80564 0 623900 -409.80564 -409.80564 -0.00023557544 -0.00027103391 -0.00023156039 -0.00020413203 -409.80564 0 624000 -409.80564 -409.80564 -8.2391566e-06 -4.2390541e-06 -2.8821139e-05 8.3427231e-06 -409.80564 0 624100 -409.80564 -409.80564 7.786206e-08 1.1937844e-07 3.6098046e-08 7.8109691e-08 -409.80564 0 624200 -409.80564 -409.80564 6.2934901e-09 1.1149617e-08 3.2677481e-09 4.4631055e-09 -409.80564 0 624281 -409.80564 -409.80564 -1.1885249e-08 -1.0860055e-08 -1.3039417e-08 -1.1756276e-08 -409.80564 0 Loop time of 0.646882 on 1 procs for 980 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.803336964 -409.80564038 -409.80564038 Force two-norm initial, final = 0.650165 1.7737e-11 Force max component initial, final = 0.600892 1.11755e-11 Final line search alpha, max atom move = 1 1.11755e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51755 | 0.51755 | 0.51755 | 0.0 | 80.01 Neigh | 0.038181 | 0.038181 | 0.038181 | 0.0 | 5.90 Comm | 0.023092 | 0.023092 | 0.023092 | 0.0 | 3.57 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.14 Other | | 0.06699 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624281 -409.87453 -409.87453 -230.20004 173.66426 -21.083285 -843.1811 -409.87453 0 624300 -409.87754 -409.87754 89.480449 242.99329 -47.947262 73.395318 -409.87754 0 624400 -409.87793 -409.87793 1.3347939 0.025858408 3.0673341 0.91118928 -409.87793 0 624500 -409.87793 -409.87793 0.65898556 0.063420318 2.2930415 -0.37950511 -409.87793 0 624600 -409.87793 -409.87793 0.086538722 0.14995356 0.015756129 0.093906475 -409.87793 0 624700 -409.87793 -409.87793 -0.0089372196 -0.36677591 -0.16326926 0.50323351 -409.87793 0 624800 -409.87793 -409.87793 -3.9694974e-05 -0.00016690666 -1.4839686e-05 6.2661421e-05 -409.87793 0 624900 -409.87793 -409.87793 -1.8867795e-06 1.2244624e-05 -8.9912658e-07 -1.7005835e-05 -409.87793 0 625000 -409.87793 -409.87793 -4.8195028e-07 -2.3049117e-07 -7.1371217e-07 -5.016475e-07 -409.87793 0 625100 -409.87793 -409.87793 -7.2423417e-09 -5.630613e-09 -9.0321159e-09 -7.0642961e-09 -409.87793 0 625155 -409.87793 -409.87793 -1.561263e-09 -2.3561232e-09 -1.6726707e-09 -6.5499515e-10 -409.87793 0 Loop time of 0.628125 on 1 procs for 874 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874530742 -409.877929897 -409.877929897 Force two-norm initial, final = 0.769978 6.14691e-12 Force max component initial, final = 0.722649 2.01847e-12 Final line search alpha, max atom move = 1 2.01847e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50068 | 0.50068 | 0.50068 | 0.0 | 79.71 Neigh | 0.018213 | 0.018213 | 0.018213 | 0.0 | 2.90 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 3.32 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.14 Other | | 0.08733 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625155 -409.95598 -409.95598 -323.5882 113.58795 -27.507227 -1056.8453 -409.95598 0 625200 -409.9608 -409.9608 -2.8060651 5.8225168 3.4213749 -17.662087 -409.9608 0 625300 -409.96099 -409.96099 -9.8130498 -7.3377394 -13.07756 -9.0238499 -409.96099 0 625400 -409.96099 -409.96099 -3.3857805 -3.6468531 -2.7770778 -3.7334108 -409.96099 0 625500 -409.96099 -409.96099 -3.9106039 -7.0363757 -2.0777121 -2.617724 -409.96099 0 625600 -409.96099 -409.96099 0.51754136 0.51614011 0.36924065 0.66724332 -409.96099 0 625700 -409.96099 -409.96099 0.63624308 0.33618532 0.74808584 0.82445808 -409.96099 0 625800 -409.96099 -409.96099 0.56301171 0.33516368 0.62350925 0.73036221 -409.96099 0 625900 -409.96099 -409.96099 -0.28407068 -0.61298897 0.18801613 -0.42723921 -409.96099 0 626000 -409.96099 -409.96099 0.00012159829 0.0013654602 -0.00096063136 -4.0033935e-05 -409.96099 0 626100 -409.96099 -409.96099 1.4750465e-06 2.2544016e-05 2.6268382e-05 -4.4387259e-05 -409.96099 0 626200 -409.96099 -409.96099 5.4158054e-07 1.4142316e-05 9.9787325e-07 -1.3515447e-05 -409.96099 0 626218 -409.96099 -409.96099 -3.0456757e-07 4.2675206e-07 7.3167754e-07 -2.0721323e-06 -409.96099 0 Loop time of 0.747135 on 1 procs for 1063 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.955981912 -409.96099164 -409.96099164 Force two-norm initial, final = 0.946746 1.9456e-09 Force max component initial, final = 0.905545 1.77571e-09 Final line search alpha, max atom move = 1 1.77571e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60666 | 0.60666 | 0.60666 | 0.0 | 81.20 Neigh | 0.032917 | 0.032917 | 0.032917 | 0.0 | 4.41 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.53 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.15 Other | | 0.07992 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626218 -410.04795 -410.04795 -323.93463 148.77111 -1.3440543 -1119.231 -410.04795 0 626300 -410.05363 -410.05363 6.9114985 -48.095886 29.140539 39.689842 -410.05363 0 626400 -410.05368 -410.05368 3.1527784 3.2550927 3.1459373 3.0573053 -410.05368 0 626500 -410.05368 -410.05368 0.0033691365 0.3645999 -0.21358468 -0.14090781 -410.05368 0 626600 -410.05368 -410.05368 -0.14372271 0.078635457 -0.34096514 -0.16883844 -410.05368 0 626700 -410.05368 -410.05368 -0.02953705 0.016715182 0.0095235392 -0.11484987 -410.05368 0 626800 -410.05368 -410.05368 -0.051186217 -0.072810802 -0.083830835 0.003082987 -410.05368 0 626807 -410.05368 -410.05368 0.011640101 0.02698349 0.027472492 -0.019535678 -410.05368 0 Loop time of 0.446109 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.04794983 -410.05367997 -410.05367997 Force two-norm initial, final = 1.00533 5.72147e-05 Force max component initial, final = 0.95867 2.35245e-05 Final line search alpha, max atom move = 1 2.35245e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35672 | 0.35672 | 0.35672 | 0.0 | 79.96 Neigh | 0.024883 | 0.024883 | 0.024883 | 0.0 | 5.58 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 3.55 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.04 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.15 Other | | 0.0478 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626807 -410.14471 -410.14471 -310.24561 153.87064 -29.579331 -1055.0281 -410.14471 0 626900 -410.15019 -410.15019 16.649157 9.7708335 31.187425 8.9892113 -410.15019 0 627000 -410.15025 -410.15025 0.20841524 -0.029855605 0.51348669 0.14161462 -410.15025 0 627100 -410.15025 -410.15025 -0.61142033 -0.24122651 -0.48183693 -1.1111976 -410.15025 0 627200 -410.15025 -410.15025 0.15492496 0.12349775 0.10510627 0.23617086 -410.15025 0 627300 -410.15025 -410.15025 -0.010768834 -0.015719906 -0.0065577183 -0.010028879 -410.15025 0 627400 -410.15025 -410.15025 0.0012084491 0.0013176897 0.00097267409 0.0013349835 -410.15025 0 627500 -410.15025 -410.15025 -1.3536808e-05 -1.8065351e-05 8.5936283e-06 -3.11387e-05 -410.15025 0 627600 -410.15025 -410.15025 -5.9910988e-08 -3.254532e-08 -1.0688629e-07 -4.0301349e-08 -410.15025 0 627666 -410.15025 -410.15025 -7.853255e-10 6.4290184e-09 -1.4152655e-08 5.3676602e-09 -410.15025 0 Loop time of 0.643842 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.144713064 -410.150254081 -410.150254081 Force two-norm initial, final = 0.955489 1.71858e-11 Force max component initial, final = 0.903371 1.21152e-11 Final line search alpha, max atom move = 1 1.21152e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50304 | 0.50304 | 0.50304 | 0.0 | 78.13 Neigh | 0.049963 | 0.049963 | 0.049963 | 0.0 | 7.76 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 3.60 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.14 Other | | 0.06663 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627666 -410.23975 -410.23975 -259.76603 139.32095 41.043212 -959.66225 -410.23975 0 627700 -410.24468 -410.24468 56.153354 34.210129 76.58434 57.665593 -410.24468 0 627800 -410.24489 -410.24489 -1.7297348 -0.76232808 -0.9970984 -3.429778 -410.24489 0 627900 -410.24489 -410.24489 -1.3211395 0.9342517 -2.9723617 -1.9253086 -410.24489 0 628000 -410.24489 -410.24489 -0.41217731 -1.1194208 0.23155058 -0.34866174 -410.24489 0 628100 -410.24489 -410.24489 0.028819777 -0.051080085 0.15646938 -0.018929966 -410.24489 0 628200 -410.24489 -410.24489 0.0018300938 -0.026537285 0.013240269 0.018787297 -410.24489 0 628300 -410.24489 -410.24489 -0.00011605011 0.0023324837 -0.00044698718 -0.0022336468 -410.24489 0 628400 -410.24489 -410.24489 1.5655453e-05 2.1927189e-05 2.3148558e-06 2.2724313e-05 -410.24489 0 628500 -410.24489 -410.24489 4.1503792e-09 1.0268071e-08 9.8447275e-10 1.1985934e-09 -410.24489 0 628600 -410.24489 -410.24489 -1.2325822e-09 7.5332051e-10 5.9617299e-10 -5.0472401e-09 -410.24489 0 628678 -410.24489 -410.24489 -7.5309807e-09 -9.6397327e-09 -4.5819599e-09 -8.3712495e-09 -410.24489 0 Loop time of 0.713589 on 1 procs for 1012 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239752772 -410.244889641 -410.244889641 Force two-norm initial, final = 0.873019 1.21125e-11 Force max component initial, final = 0.821468 8.24754e-12 Final line search alpha, max atom move = 1 8.24754e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58438 | 0.58438 | 0.58438 | 0.0 | 81.89 Neigh | 0.026572 | 0.026572 | 0.026572 | 0.0 | 3.72 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 3.48 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.14 Other | | 0.07661 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628678 -410.32735 -410.32735 -209.13449 103.91661 78.414194 -809.73427 -410.32735 0 628700 -410.33089 -410.33089 54.023115 38.731525 88.056318 35.281502 -410.33089 0 628800 -410.33125 -410.33125 -0.90965171 -8.3934063 -1.1307471 6.7951982 -410.33125 0 628900 -410.33126 -410.33126 2.3064349 1.7379979 2.9535186 2.2277881 -410.33126 0 629000 -410.33126 -410.33126 0.99843819 0.61248327 1.2749448 1.1078865 -410.33126 0 629100 -410.33126 -410.33126 0.36115327 0.58215999 -0.077111032 0.57841086 -410.33126 0 629200 -410.33126 -410.33126 -0.11196008 -0.16454107 -0.45704147 0.28570231 -410.33126 0 629300 -410.33126 -410.33126 -0.0519417 -0.26783968 0.011142595 0.10087198 -410.33126 0 629400 -410.33126 -410.33126 -0.32354353 -0.28274748 -0.21816105 -0.46972206 -410.33126 0 629500 -410.33126 -410.33126 0.0012813788 -0.0026440573 0.0040876977 0.002400496 -410.33126 0 629600 -410.33126 -410.33126 -6.5558382e-06 7.8218932e-06 5.6449581e-05 -8.3938989e-05 -410.33126 0 629700 -410.33126 -410.33126 1.7349903e-08 -8.2291668e-09 -1.3849594e-09 6.1663834e-08 -410.33126 0 629800 -410.33126 -410.33126 -1.4421487e-09 -1.0843868e-08 7.893395e-09 -1.3759735e-09 -410.33126 0 629832 -410.33126 -410.33126 1.1527338e-08 3.2784101e-09 1.5347834e-08 1.5955771e-08 -410.33126 0 Loop time of 0.84062 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327353515 -410.331259815 -410.331259815 Force two-norm initial, final = 0.742178 1.97144e-11 Force max component initial, final = 0.692949 1.36573e-11 Final line search alpha, max atom move = 1 1.36573e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68525 | 0.68525 | 0.68525 | 0.0 | 81.52 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 3.92 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 3.51 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.15 Other | | 0.0914 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629832 -410.40129 -410.40129 -189.38445 -0.1868675 97.637727 -665.60421 -410.40129 0 629900 -410.40403 -410.40403 -22.963902 3.9327352 -53.281334 -19.543107 -410.40403 0 630000 -410.4041 -410.4041 1.8914948 3.7401727 -2.917949 4.8522608 -410.4041 0 630100 -410.4041 -410.4041 2.5186624 3.8894923 0.91361089 2.7528841 -410.4041 0 630200 -410.4041 -410.4041 -0.24433211 -0.19575574 -0.26908261 -0.26815798 -410.4041 0 630300 -410.4041 -410.4041 0.096457596 0.11519827 0.046176305 0.12799822 -410.4041 0 630400 -410.4041 -410.4041 -0.00021473375 -0.00023492694 -0.00013672315 -0.00027255117 -410.4041 0 630500 -410.4041 -410.4041 -1.2258436e-05 4.6782473e-05 -2.5542387e-05 -5.8015392e-05 -410.4041 0 630519 -410.4041 -410.4041 -1.0578108e-06 -5.8910732e-06 1.9644499e-06 7.5319076e-07 -410.4041 0 Loop time of 0.492096 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401287519 -410.404102633 -410.404102633 Force two-norm initial, final = 0.610237 6.49284e-09 Force max component initial, final = 0.569486 5.03885e-09 Final line search alpha, max atom move = 1 5.03885e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39007 | 0.39007 | 0.39007 | 0.0 | 79.27 Neigh | 0.031868 | 0.031868 | 0.031868 | 0.0 | 6.48 Comm | 0.017554 | 0.017554 | 0.017554 | 0.0 | 3.57 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.04 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.14 Other | | 0.05174 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630519 -410.45556 -410.45556 -107.54496 -54.13338 163.20185 -431.70335 -410.45556 0 630600 -410.45677 -410.45677 7.5867621 13.213581 6.8961754 2.6505298 -410.45677 0 630700 -410.45679 -410.45679 0.3911376 -0.1987353 0.82639635 0.54575174 -410.45679 0 630800 -410.45679 -410.45679 -0.24552114 -0.60928059 0.27229712 -0.39957993 -410.45679 0 630900 -410.45679 -410.45679 0.43608891 0.072000466 1.3326489 -0.09638263 -410.45679 0 631000 -410.45679 -410.45679 0.039781372 0.07188838 -0.12139599 0.16885172 -410.45679 0 631100 -410.45679 -410.45679 0.001382086 0.00097660375 0.0043522589 -0.0011826045 -410.45679 0 631200 -410.45679 -410.45679 0.0021550742 0.0031862337 0.0003767443 0.0029022448 -410.45679 0 631300 -410.45679 -410.45679 1.3468996e-07 3.4538765e-06 -4.4564952e-06 1.4066886e-06 -410.45679 0 631400 -410.45679 -410.45679 1.191289e-08 8.5712837e-09 1.4365228e-08 1.2802159e-08 -410.45679 0 631500 -410.45679 -410.45679 -6.707499e-09 -7.0728617e-09 -3.0730516e-09 -9.9765835e-09 -410.45679 0 631598 -410.45679 -410.45679 1.7488052e-09 2.7365743e-09 1.4067277e-09 1.1031136e-09 -410.45679 0 Loop time of 0.787152 on 1 procs for 1079 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.455560642 -410.456790414 -410.456790414 Force two-norm initial, final = 0.421884 3.10343e-12 Force max component initial, final = 0.369289 2.34069e-12 Final line search alpha, max atom move = 1 2.34069e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64423 | 0.64423 | 0.64423 | 0.0 | 81.84 Neigh | 0.028138 | 0.028138 | 0.028138 | 0.0 | 3.57 Comm | 0.027438 | 0.027438 | 0.027438 | 0.0 | 3.49 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.15 Other | | 0.08598 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631598 -410.48442 -410.48442 -84.805273 -178.57656 207.00545 -282.84471 -410.48442 0 631600 -410.48447 -410.48447 -30.399023 -47.002804 -53.71985 9.5255863 -410.48447 0 631700 -410.48488 -410.48488 -5.0035003 -5.447861 -7.6465167 -1.9161233 -410.48488 0 631800 -410.48488 -410.48488 0.67975041 0.22099363 0.42720742 1.3910502 -410.48488 0 631900 -410.48488 -410.48488 -0.055617224 -0.026046846 -0.079564589 -0.061240238 -410.48488 0 632000 -410.48488 -410.48488 -0.00070503049 0.0050897309 -0.0060832052 -0.0011216172 -410.48488 0 632100 -410.48488 -410.48488 4.8598773e-06 5.5022731e-06 5.8123346e-06 3.2650243e-06 -410.48488 0 632102 -410.48488 -410.48488 -4.9154894e-07 2.7744002e-06 -2.1778659e-06 -2.0711811e-06 -410.48488 0 Loop time of 0.340681 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484419702 -410.484878785 -410.484878785 Force two-norm initial, final = 0.345931 3.51438e-09 Force max component initial, final = 0.24193 2.37317e-09 Final line search alpha, max atom move = 1 2.37317e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2774 | 0.2774 | 0.2774 | 0.0 | 81.42 Neigh | 0.015202 | 0.015202 | 0.015202 | 0.0 | 4.46 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 3.46 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.14 Other | | 0.03574 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632102 -410.48779 -410.48779 -11.017792 -254.34295 244.39662 -23.107038 -410.48779 0 632200 -410.48786 -410.48786 0.25902273 -0.41306476 0.13325507 1.0568779 -410.48786 0 632300 -410.48786 -410.48786 -0.06667744 0.1081548 -0.11672507 -0.19146205 -410.48786 0 632400 -410.48786 -410.48786 0.24719777 0.15317998 0.50248755 0.085925782 -410.48786 0 632500 -410.48786 -410.48786 -0.050782207 -0.034835032 -0.042359754 -0.075151833 -410.48786 0 632600 -410.48786 -410.48786 -0.001321789 -0.0017560351 0.0022970582 -0.0045063901 -410.48786 0 632700 -410.48786 -410.48786 9.6322645e-07 0.00014825074 -7.4179008e-05 -7.1182049e-05 -410.48786 0 632702 -410.48786 -410.48786 0.00024878824 0.00015874442 0.00033616381 0.0002514565 -410.48786 0 Loop time of 0.413957 on 1 procs for 600 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48778853 -410.48786192 -410.48786192 Force two-norm initial, final = 0.30304 3.97717e-07 Force max component initial, final = 0.217537 2.87454e-07 Final line search alpha, max atom move = 1 2.87454e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34838 | 0.34838 | 0.34838 | 0.0 | 84.16 Neigh | 0.0050411 | 0.0050411 | 0.0050411 | 0.0 | 1.22 Comm | 0.014084 | 0.014084 | 0.014084 | 0.0 | 3.40 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.16 Other | | 0.04567 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632702 -410.46855 -410.46855 55.34347 -310.0381 268.26281 207.80571 -410.46855 0 632800 -410.46885 -410.46885 -0.34273004 -2.8239767 4.735596 -2.9398094 -410.46885 0 632900 -410.46885 -410.46885 -0.91308381 -0.51080487 -1.2734974 -0.95494917 -410.46885 0 633000 -410.46885 -410.46885 -0.028074519 -0.077466712 0.012483307 -0.019240152 -410.46885 0 633100 -410.46885 -410.46885 0.00017996411 0.0002199894 -7.4978479e-05 0.00039488142 -410.46885 0 633136 -410.46885 -410.46885 -0.00014405522 -0.00031345827 5.8709891e-05 -0.00017741729 -410.46885 0 Loop time of 0.290226 on 1 procs for 434 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468551524 -410.468851852 -410.468851852 Force two-norm initial, final = 0.397788 3.13476e-07 Force max component initial, final = 0.26517 2.68182e-07 Final line search alpha, max atom move = 1 2.68182e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24016 | 0.24016 | 0.24016 | 0.0 | 82.75 Neigh | 0.0085855 | 0.0085855 | 0.0085855 | 0.0 | 2.96 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 3.46 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.14 Other | | 0.03097 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633136 -410.4327 -410.4327 56.831982 -350.55758 245.58955 275.46397 -410.4327 0 633200 -410.43338 -410.43338 24.448964 66.648031 -25.747208 32.446069 -410.43338 0 633300 -410.43339 -410.43339 -1.5120723 -2.5484222 -0.20536363 -1.7824309 -410.43339 0 633400 -410.43339 -410.43339 -0.95041833 -0.69438006 -2.191301 0.03442607 -410.43339 0 633500 -410.43339 -410.43339 0.28647896 1.0045595 0.044726037 -0.18984864 -410.43339 0 633600 -410.43339 -410.43339 -0.28699709 -0.25342659 -0.41882039 -0.18874429 -410.43339 0 633700 -410.43339 -410.43339 0.00986817 0.01349496 0.004736183 0.011373367 -410.43339 0 633800 -410.43339 -410.43339 -0.0030245454 -0.0063363725 -0.00043414166 -0.0023031219 -410.43339 0 633900 -410.43339 -410.43339 5.6811519e-10 -1.7684714e-06 -2.9185498e-06 4.6887256e-06 -410.43339 0 633999 -410.43339 -410.43339 8.5194038e-09 4.3707061e-09 9.0437454e-09 1.214376e-08 -410.43339 0 Loop time of 0.590613 on 1 procs for 863 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432695461 -410.433393037 -410.433393037 Force two-norm initial, final = 0.446674 1.71689e-11 Force max component initial, final = 0.299838 1.03857e-11 Final line search alpha, max atom move = 1 1.03857e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48593 | 0.48593 | 0.48593 | 0.0 | 82.28 Neigh | 0.019281 | 0.019281 | 0.019281 | 0.0 | 3.26 Comm | 0.020457 | 0.020457 | 0.020457 | 0.0 | 3.46 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.15 Other | | 0.06391 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633999 -410.38722 -410.38722 93.921421 -350.73339 239.344 393.15366 -410.38722 0 634000 -410.38732 -410.38732 -180.42031 -218.82277 -115.00302 -207.43515 -410.38732 0 634100 -410.38824 -410.38824 -0.95978358 5.3314583 -9.9584482 1.7476392 -410.38824 0 634200 -410.38825 -410.38825 0.54402207 -0.16597711 0.83286634 0.96517699 -410.38825 0 634300 -410.38825 -410.38825 0.36458414 0.18991863 0.6178663 0.28596749 -410.38825 0 634400 -410.38825 -410.38825 -0.25515951 -0.22166209 -0.22342679 -0.32038964 -410.38825 0 634500 -410.38825 -410.38825 -0.0037082222 -0.0067205771 -0.0023738904 -0.0020301991 -410.38825 0 634600 -410.38825 -410.38825 -5.0201094e-05 0.0001063009 5.840445e-05 -0.00031530863 -410.38825 0 634700 -410.38825 -410.38825 -8.0496145e-06 -1.2638875e-05 -6.9179107e-06 -4.5920581e-06 -410.38825 0 634795 -410.38825 -410.38825 -5.5718945e-10 -1.9683994e-09 -1.4893994e-09 1.7862305e-09 -410.38825 0 Loop time of 0.543343 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.387217739 -410.388246708 -410.388246708 Force two-norm initial, final = 0.511701 3.56905e-11 Force max component initial, final = 0.336299 7.48955e-12 Final line search alpha, max atom move = 1 7.48955e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44713 | 0.44713 | 0.44713 | 0.0 | 82.29 Neigh | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.27 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 3.51 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.15 Other | | 0.05845 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634795 -410.33826 -410.33826 107.15919 -330.17639 217.27669 434.37727 -410.33826 0 634800 -410.33915 -410.33915 -205.59964 -291.27525 -116.50326 -209.0204 -410.33915 0 634900 -410.33943 -410.33943 0.92501141 1.2166764 0.82745614 0.73090169 -410.33943 0 635000 -410.33944 -410.33944 0.36678495 0.54938025 0.24898795 0.30198666 -410.33944 0 635100 -410.33944 -410.33944 0.63253906 0.48835472 0.47021175 0.93905072 -410.33944 0 635200 -410.33944 -410.33944 -0.09743354 -0.076633727 -0.47476673 0.25909984 -410.33944 0 635300 -410.33944 -410.33944 0.002809181 0.0030832657 0.0032123246 0.0021319527 -410.33944 0 635400 -410.33944 -410.33944 5.9631534e-06 7.4002351e-05 1.7851212e-05 -7.3964103e-05 -410.33944 0 635410 -410.33944 -410.33944 -2.5712598e-05 -5.4532473e-05 -1.5096996e-05 -7.5083262e-06 -410.33944 0 Loop time of 0.411164 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33826395 -410.33943679 -410.33943679 Force two-norm initial, final = 0.521782 4.89847e-08 Force max component initial, final = 0.37159 4.66664e-08 Final line search alpha, max atom move = 1 4.66664e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34353 | 0.34353 | 0.34353 | 0.0 | 83.55 Neigh | 0.008637 | 0.008637 | 0.008637 | 0.0 | 2.10 Comm | 0.0141 | 0.0141 | 0.0141 | 0.0 | 3.43 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.16 Other | | 0.04413 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635410 -410.29103 -410.29103 152.18655 -281.1724 214.00142 523.73062 -410.29103 0 635500 -410.29235 -410.29235 13.038731 24.214228 13.0987 1.8032659 -410.29235 0 635600 -410.29235 -410.29235 0.053710408 -0.079871031 0.14312873 0.097873529 -410.29235 0 635700 -410.29235 -410.29235 0.051116515 0.066465571 0.056552565 0.03033141 -410.29235 0 635787 -410.29235 -410.29235 1.2972477e-06 0.005421977 -0.0060095164 0.00059143112 -410.29235 0 Loop time of 0.26357 on 1 procs for 377 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291032902 -410.292350301 -410.292350301 Force two-norm initial, final = 0.559065 7.01608e-06 Force max component initial, final = 0.448066 5.14138e-06 Final line search alpha, max atom move = 1 5.14138e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20878 | 0.20878 | 0.20878 | 0.0 | 79.21 Neigh | 0.017998 | 0.017998 | 0.017998 | 0.0 | 6.83 Comm | 0.0094817 | 0.0094817 | 0.0094817 | 0.0 | 3.60 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.15 Other | | 0.02686 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635787 -410.24987 -410.24987 152.85516 -182.6289 178.02147 463.17292 -410.24987 0 635800 -410.25073 -410.25073 59.053708 33.966043 68.321122 74.873961 -410.25073 0 635900 -410.2509 -410.2509 0.37645778 -8.9357451 3.884367 6.1807514 -410.2509 0 636000 -410.2509 -410.2509 1.6229163 0.93636169 0.65721986 3.2751674 -410.2509 0 636100 -410.2509 -410.2509 0.062575428 0.21120446 0.0038341368 -0.027312317 -410.2509 0 636200 -410.2509 -410.2509 0.0016845939 0.0021855727 -0.0029048158 0.0057730248 -410.2509 0 636300 -410.2509 -410.2509 0.00016819103 0.00063903952 -0.00021571009 8.124365e-05 -410.2509 0 636400 -410.2509 -410.2509 2.2471469e-07 -2.130764e-07 3.9330535e-07 4.9391513e-07 -410.2509 0 636500 -410.2509 -410.2509 4.7974879e-09 -4.9896459e-09 5.3554175e-09 1.4026692e-08 -410.2509 0 636600 -410.2509 -410.2509 -6.4820532e-09 -1.0650337e-08 -2.2982774e-08 1.4186951e-08 -410.2509 0 636700 -410.2509 -410.2509 1.9653356e-09 -6.5404109e-11 -2.2988741e-10 6.1912984e-09 -410.2509 0 636717 -410.2509 -410.2509 -2.9982073e-09 -3.1882679e-09 -3.2711298e-09 -2.5352241e-09 -410.2509 0 Loop time of 0.642822 on 1 procs for 930 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249869981 -410.250895696 -410.250895696 Force two-norm initial, final = 0.469961 5.35052e-12 Force max component initial, final = 0.396307 2.79905e-12 Final line search alpha, max atom move = 1 2.79905e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5326 | 0.5326 | 0.5326 | 0.0 | 82.85 Neigh | 0.016963 | 0.016963 | 0.016963 | 0.0 | 2.64 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 3.48 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.03 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.15 Other | | 0.06972 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636717 -410.21829 -410.21829 124.41376 -128.44151 133.7296 367.95318 -410.21829 0 636800 -410.21893 -410.21893 -7.6072309 2.6549939 -14.306241 -11.170446 -410.21893 0 636900 -410.21893 -410.21893 -1.4705783 -3.574655 -3.4514655 2.6143858 -410.21893 0 637000 -410.21893 -410.21893 0.89523467 1.4392372 0.48647169 0.75999508 -410.21893 0 637100 -410.21893 -410.21893 -0.026064131 0.068765643 -0.071220354 -0.075737683 -410.21893 0 637200 -410.21893 -410.21893 -9.4268872e-06 0.00064787947 0.00067633654 -0.0013524967 -410.21893 0 637300 -410.21893 -410.21893 4.677116e-07 -1.2495315e-07 5.377175e-07 9.9037045e-07 -410.21893 0 637400 -410.21893 -410.21893 4.7385484e-09 2.9105452e-09 4.2200643e-09 7.0850357e-09 -410.21893 0 637441 -410.21893 -410.21893 3.6868146e-09 -5.7316048e-09 2.3310063e-08 -6.5180144e-09 -410.21893 0 Loop time of 0.51755 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218290345 -410.218933466 -410.218933466 Force two-norm initial, final = 0.36656 2.21205e-11 Force max component initial, final = 0.314873 1.99486e-11 Final line search alpha, max atom move = 1 1.99486e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4248 | 0.4248 | 0.4248 | 0.0 | 82.08 Neigh | 0.017682 | 0.017682 | 0.017682 | 0.0 | 3.42 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 3.50 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.15 Other | | 0.05605 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637441 -410.19692 -410.19692 74.144804 -99.064953 81.134837 240.36453 -410.19692 0 637500 -410.19719 -410.19719 -1.251074 -0.90331319 -4.3325736 1.482665 -410.19719 0 637600 -410.1972 -410.1972 -0.51037654 -0.09873114 -0.4351099 -0.99728857 -410.1972 0 637700 -410.1972 -410.1972 -0.05775668 0.01809682 -0.0050050645 -0.1863618 -410.1972 0 637800 -410.1972 -410.1972 -0.0096196993 -0.0011145695 -0.004113232 -0.023631296 -410.1972 0 637900 -410.1972 -410.1972 1.9722476e-07 3.1877612e-05 -3.7430295e-05 6.1443573e-06 -410.1972 0 638000 -410.1972 -410.1972 -1.147265e-08 -8.6668242e-09 -6.0418004e-08 3.4666879e-08 -410.1972 0 638016 -410.1972 -410.1972 9.9365764e-08 6.7771535e-08 1.3119749e-07 9.9128262e-08 -410.1972 0 Loop time of 0.400546 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19691935 -410.197195448 -410.197195448 Force two-norm initial, final = 0.24185 1.52546e-10 Force max component initial, final = 0.205712 1.1229e-10 Final line search alpha, max atom move = 1 1.1229e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33168 | 0.33168 | 0.33168 | 0.0 | 82.81 Neigh | 0.010075 | 0.010075 | 0.010075 | 0.0 | 2.52 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 3.45 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.15 Other | | 0.04426 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638016 -410.18753 -410.18753 53.791555 3.9775218 37.046126 120.35102 -410.18753 0 638100 -410.1876 -410.1876 -3.0107123 -4.8539097 -1.0781449 -3.1000824 -410.1876 0 638200 -410.1876 -410.1876 -0.53766002 0.38002404 -1.365484 -0.62752013 -410.1876 0 638300 -410.1876 -410.1876 -0.12519248 -0.014461992 -0.11216931 -0.24894614 -410.1876 0 638400 -410.1876 -410.1876 0.029463868 0.15964243 -0.018825057 -0.052425766 -410.1876 0 638500 -410.1876 -410.1876 -0.0046105634 -0.0052717536 -0.0092045538 0.0006446172 -410.1876 0 638600 -410.1876 -410.1876 -1.3233794e-05 -4.294521e-05 7.5713717e-06 -4.3275441e-06 -410.1876 0 638700 -410.1876 -410.1876 -5.7320121e-09 4.1766572e-07 -2.8997869e-07 -1.4488307e-07 -410.1876 0 638742 -410.1876 -410.1876 2.5526861e-07 7.0332056e-08 1.7891647e-07 5.1655731e-07 -410.1876 0 Loop time of 0.46471 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187528956 -410.187604508 -410.187604508 Force two-norm initial, final = 0.113006 4.84719e-10 Force max component initial, final = 0.103008 4.42119e-10 Final line search alpha, max atom move = 1 4.42119e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39383 | 0.39383 | 0.39383 | 0.0 | 84.75 Neigh | 0.0028262 | 0.0028262 | 0.0028262 | 0.0 | 0.61 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 3.41 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.16 Other | | 0.0513 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638742 -410.18962 -410.18962 -30.448771 -37.453242 -14.003085 -39.889984 -410.18962 0 638800 -410.18964 -410.18964 -2.0206654 -0.67505196 -5.3562315 -0.030712715 -410.18964 0 638900 -410.18964 -410.18964 0.15383793 0.58755181 1.2078961 -1.3339341 -410.18964 0 639000 -410.18964 -410.18964 0.94626207 -0.059843964 1.1037539 1.7948763 -410.18964 0 639100 -410.18964 -410.18964 0.0015333982 -0.022151533 0.019570776 0.0071809511 -410.18964 0 639200 -410.18964 -410.18964 -1.3180803e-05 -0.00024499187 -0.00028263232 0.00048808179 -410.18964 0 639300 -410.18964 -410.18964 -2.1182089e-06 2.5421042e-06 1.230554e-06 -1.0127285e-05 -410.18964 0 639400 -410.18964 -410.18964 9.1843585e-09 1.0417721e-08 5.672235e-09 1.146312e-08 -410.18964 0 639471 -410.18964 -410.18964 2.7090122e-09 8.7196002e-09 -4.0984594e-09 3.5058959e-09 -410.18964 0 Loop time of 0.496965 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189620515 -410.189643492 -410.189643492 Force two-norm initial, final = 0.0520887 8.82976e-12 Force max component initial, final = 0.0341433 7.4634e-12 Final line search alpha, max atom move = 1 7.4634e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41899 | 0.41899 | 0.41899 | 0.0 | 84.31 Neigh | 0.0044467 | 0.0044467 | 0.0044467 | 0.0 | 0.89 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 3.42 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.15 Other | | 0.05563 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639471 -410.20378 -410.20378 -62.924994 36.104366 -58.330978 -166.54837 -410.20378 0 639500 -410.20391 -410.20391 6.1955134 -20.848566 24.000164 15.434942 -410.20391 0 639600 -410.20392 -410.20392 -0.50811406 -0.18189162 0.61577033 -1.9582209 -410.20392 0 639700 -410.20392 -410.20392 0.8064264 0.75821064 0.45138607 1.2096825 -410.20392 0 639800 -410.20392 -410.20392 0.22131704 0.31548539 0.19447871 0.15398702 -410.20392 0 639900 -410.20392 -410.20392 0.0024662946 0.0086691143 0.0013184921 -0.0025887225 -410.20392 0 640000 -410.20392 -410.20392 0.00028267284 0.0016448042 0.00022206539 -0.001018851 -410.20392 0 640100 -410.20392 -410.20392 0.00017121264 7.1675976e-05 0.00056593043 -0.00012396848 -410.20392 0 640200 -410.20392 -410.20392 3.3910918e-08 6.9812628e-08 9.4805468e-08 -6.2885343e-08 -410.20392 0 640300 -410.20392 -410.20392 -4.9984463e-08 -6.8110759e-08 -5.127934e-08 -3.0563288e-08 -410.20392 0 640400 -410.20392 -410.20392 4.2380226e-09 4.336933e-09 4.7773766e-09 3.599758e-09 -410.20392 0 640458 -410.20392 -410.20392 -1.2188407e-09 1.9190256e-10 -1.4338291e-09 -2.4145955e-09 -410.20392 0 Loop time of 0.677186 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20377717 -410.203924866 -410.203924866 Force two-norm initial, final = 0.161594 2.89837e-12 Force max component initial, final = 0.142551 2.06673e-12 Final line search alpha, max atom move = 1 2.06673e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56319 | 0.56319 | 0.56319 | 0.0 | 83.17 Neigh | 0.014434 | 0.014434 | 0.014434 | 0.0 | 2.13 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 3.47 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.15 Other | | 0.07487 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640458 -410.22854 -410.22854 -75.697197 144.93041 -99.77567 -272.24633 -410.22854 0 640500 -410.22892 -410.22892 1.1834225 0.53150105 1.4304558 1.5883107 -410.22892 0 640600 -410.22893 -410.22893 0.1334102 -0.76323778 0.81463831 0.34883007 -410.22893 0 640700 -410.22893 -410.22893 -0.22214724 -0.15544336 -0.47176589 -0.039232471 -410.22893 0 640800 -410.22893 -410.22893 0.36728361 0.18146629 0.39706188 0.52332267 -410.22893 0 640900 -410.22893 -410.22893 -0.0052815086 -0.0057137523 -0.0050224166 -0.0051083571 -410.22893 0 641000 -410.22893 -410.22893 -9.353897e-05 0.00083298647 -5.8653083e-05 -0.0010549503 -410.22893 0 641082 -410.22893 -410.22893 -4.2791876e-06 1.8555198e-05 -3.7465524e-05 6.0727625e-06 -410.22893 0 Loop time of 0.426992 on 1 procs for 624 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.228536302 -410.228930775 -410.228930775 Force two-norm initial, final = 0.288119 3.75414e-08 Force max component initial, final = 0.233007 3.2065e-08 Final line search alpha, max atom move = 1 3.2065e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35278 | 0.35278 | 0.35278 | 0.0 | 82.62 Neigh | 0.011445 | 0.011445 | 0.011445 | 0.0 | 2.68 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 3.46 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.15 Other | | 0.04721 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641082 -410.26316 -410.26316 -149.08982 105.63754 -156.0968 -396.8102 -410.26316 0 641100 -410.26389 -410.26389 24.688571 51.919993 15.111666 7.0340526 -410.26389 0 641200 -410.26398 -410.26398 2.7926585 -4.6424318 4.717102 8.3033051 -410.26398 0 641300 -410.26399 -410.26399 0.29650423 -0.96042694 0.81518822 1.0347514 -410.26399 0 641400 -410.26399 -410.26399 0.012179351 -0.075335435 0.011663189 0.1002103 -410.26399 0 641500 -410.26399 -410.26399 -0.016646636 -0.027189297 -0.011144984 -0.011605627 -410.26399 0 641600 -410.26399 -410.26399 -1.9793639e-05 -3.9800913e-05 -4.4397271e-05 2.4817267e-05 -410.26399 0 641700 -410.26399 -410.26399 2.4559139e-08 2.4321812e-08 -4.0471268e-08 8.9826874e-08 -410.26399 0 641795 -410.26399 -410.26399 -1.4376027e-09 -5.4388959e-09 8.0920447e-10 3.1688321e-10 -410.26399 0 Loop time of 0.507372 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263156909 -410.263985126 -410.263985126 Force two-norm initial, final = 0.392472 5.63007e-12 Force max component initial, final = 0.339595 4.65361e-12 Final line search alpha, max atom move = 1 4.65361e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41867 | 0.41867 | 0.41867 | 0.0 | 82.52 Neigh | 0.013994 | 0.013994 | 0.013994 | 0.0 | 2.76 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 3.48 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.15 Other | | 0.05616 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641795 -410.30543 -410.30543 -82.851023 266.9351 -167.32931 -348.15886 -410.30543 0 641800 -410.30607 -410.30607 -186.15428 -30.077227 -310.84423 -217.54138 -410.30607 0 641900 -410.30633 -410.30633 -3.8221091 4.2290028 -13.053495 -2.6418353 -410.30633 0 642000 -410.30633 -410.30633 -0.055916003 -1.1834287 0.33342388 0.68225677 -410.30633 0 642100 -410.30633 -410.30633 0.32541973 0.42411635 0.25235891 0.29978393 -410.30633 0 642200 -410.30633 -410.30633 0.0042618619 0.030166912 0.018857528 -0.036238854 -410.30633 0 642300 -410.30633 -410.30633 -0.00070304185 -0.00086058995 0.00063127077 -0.0018798064 -410.30633 0 642400 -410.30633 -410.30633 -0.00015770011 -8.7911175e-05 -6.002883e-05 -0.00032516032 -410.30633 0 642500 -410.30633 -410.30633 -1.6083715e-08 -1.0620887e-08 5.8058676e-09 -4.3436125e-08 -410.30633 0 642600 -410.30633 -410.30633 1.2751256e-08 3.9904494e-08 1.5365261e-08 -1.7015986e-08 -410.30633 0 642664 -410.30633 -410.30633 5.2925666e-09 8.8619847e-10 3.6768308e-09 1.131467e-08 -410.30633 0 Loop time of 0.604789 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305430869 -410.306329996 -410.306329996 Force two-norm initial, final = 0.419316 1.17183e-11 Force max component initial, final = 0.297921 9.68302e-12 Final line search alpha, max atom move = 1 9.68302e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49152 | 0.49152 | 0.49152 | 0.0 | 81.27 Neigh | 0.024091 | 0.024091 | 0.024091 | 0.0 | 3.98 Comm | 0.021629 | 0.021629 | 0.021629 | 0.0 | 3.58 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.16 Other | | 0.06641 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642664 -410.35137 -410.35137 -88.223889 311.76353 -199.61092 -376.82427 -410.35137 0 642700 -410.35245 -410.35245 -5.5092624 -11.390875 48.960859 -54.097772 -410.35245 0 642800 -410.35254 -410.35254 14.414675 18.093253 1.9099601 23.240813 -410.35254 0 642900 -410.35254 -410.35254 0.061329139 0.10058558 -1.3173782 1.40078 -410.35254 0 643000 -410.35254 -410.35254 -0.0029940421 0.0090961099 -0.070473532 0.052395296 -410.35254 0 643100 -410.35254 -410.35254 7.9611157e-06 -8.1138724e-05 8.721447e-05 1.7807601e-05 -410.35254 0 643200 -410.35254 -410.35254 3.0786089e-08 -5.5785735e-07 4.0120381e-08 6.1009524e-07 -410.35254 0 643300 -410.35254 -410.35254 -6.4742753e-09 -6.1528833e-09 -2.5535094e-08 1.2265151e-08 -410.35254 0 643400 -410.35254 -410.35254 -6.8172232e-09 -1.6396404e-08 -4.8184015e-09 7.6313574e-10 -410.35254 0 643418 -410.35254 -410.35254 3.7343442e-09 2.9009427e-09 4.6990257e-09 3.6030644e-09 -410.35254 0 Loop time of 0.557631 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351365025 -410.352544176 -410.352544176 Force two-norm initial, final = 0.470252 7.14626e-12 Force max component initial, final = 0.322415 4.02052e-12 Final line search alpha, max atom move = 1 4.02052e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44318 | 0.44318 | 0.44318 | 0.0 | 79.48 Neigh | 0.033152 | 0.033152 | 0.033152 | 0.0 | 5.95 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 3.63 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.14 Other | | 0.06013 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643418 -410.3978 -410.3978 -84.660004 343.04035 -226.77701 -370.24335 -410.3978 0 643500 -410.39887 -410.39887 13.752669 21.194488 -0.65456002 20.718078 -410.39887 0 643600 -410.39889 -410.39889 0.25060336 0.36610256 0.32902403 0.056683501 -410.39889 0 643700 -410.39889 -410.39889 0.015230978 0.19451345 -0.29831905 0.14949853 -410.39889 0 643800 -410.39889 -410.39889 -0.00025144408 -0.0050968738 -0.0031126227 0.0074551642 -410.39889 0 643900 -410.39889 -410.39889 -5.5824069e-06 -5.8892612e-06 -5.555086e-06 -5.3028734e-06 -410.39889 0 644000 -410.39889 -410.39889 7.7416421e-09 8.4121533e-09 9.7101345e-09 5.1026386e-09 -410.39889 0 Loop time of 0.407505 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397801593 -410.398892465 -410.398892465 Force two-norm initial, final = 0.490311 1.63395e-11 Force max component initial, final = 0.316745 8.30744e-12 Final line search alpha, max atom move = 1 8.30744e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33113 | 0.33113 | 0.33113 | 0.0 | 81.26 Neigh | 0.016469 | 0.016469 | 0.016469 | 0.0 | 4.04 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 3.55 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.14 Other | | 0.04476 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644000 -410.43856 -410.43856 -113.00391 329.39995 -257.55515 -410.85652 -410.43856 0 644100 -410.43952 -410.43952 -1.7087826 -0.24933633 -4.9602813 0.08326997 -410.43952 0 644200 -410.43953 -410.43953 -0.24206005 -0.53919431 -0.82442792 0.63744209 -410.43953 0 644300 -410.43953 -410.43953 0.044294044 -0.26312754 -0.11750672 0.51351639 -410.43953 0 644400 -410.43953 -410.43953 -0.0049401799 -0.017303009 -0.008407246 0.010889716 -410.43953 0 644500 -410.43953 -410.43953 -0.015200861 -0.015902498 -0.020792986 -0.0089071003 -410.43953 0 644600 -410.43953 -410.43953 -0.00034084659 -0.00072899131 0.0006880225 -0.00098157098 -410.43953 0 644654 -410.43953 -410.43953 -0.00071083307 -0.00083493789 -0.00080020853 -0.00049735277 -410.43953 0 Loop time of 0.453211 on 1 procs for 654 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438561195 -410.439525452 -410.439525452 Force two-norm initial, final = 0.5148 1.14673e-06 Force max component initial, final = 0.351451 7.13926e-07 Final line search alpha, max atom move = 1 7.13926e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37201 | 0.37201 | 0.37201 | 0.0 | 82.08 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 3.23 Comm | 0.015989 | 0.015989 | 0.015989 | 0.0 | 3.53 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.15 Other | | 0.04975 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644654 -410.46604 -410.46604 -77.728121 312.38841 -261.8466 -283.72618 -410.46604 0 644700 -410.4665 -410.4665 -4.6042021 4.9849277 -38.765717 19.968183 -410.4665 0 644800 -410.46654 -410.46654 2.3262876 2.3726668 0.23966189 4.3665339 -410.46654 0 644900 -410.46654 -410.46654 0.9274791 1.7261517 1.5894703 -0.53318475 -410.46654 0 645000 -410.46654 -410.46654 1.0272086 0.82547643 2.2426581 0.013491113 -410.46654 0 645100 -410.46654 -410.46654 0.0049808188 0.0039996127 0.0067106615 0.0042321821 -410.46654 0 645200 -410.46654 -410.46654 2.5743816e-06 7.263795e-06 -5.8942689e-06 6.3536186e-06 -410.46654 0 645300 -410.46654 -410.46654 1.3586668e-08 7.5708941e-08 1.5408609e-08 -5.0357547e-08 -410.46654 0 645400 -410.46654 -410.46654 -6.7919317e-09 -4.8835284e-09 -5.7979066e-09 -9.6943601e-09 -410.46654 0 645467 -410.46654 -410.46654 -1.8953555e-08 -1.1218468e-08 -2.3700443e-08 -2.1941754e-08 -410.46654 0 Loop time of 0.587833 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466042761 -410.466540445 -410.466540445 Force two-norm initial, final = 0.432363 2.9567e-11 Force max component initial, final = 0.267196 2.02748e-11 Final line search alpha, max atom move = 1 2.02748e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47353 | 0.47353 | 0.47353 | 0.0 | 80.55 Neigh | 0.028255 | 0.028255 | 0.028255 | 0.0 | 4.81 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 3.59 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.15 Other | | 0.06396 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645467 -410.47406 -410.47406 -63.909621 251.97565 -265.16747 -178.53704 -410.47406 0 645500 -410.4742 -410.4742 2.8484245 3.6261813 -2.0109972 6.9300894 -410.4742 0 645600 -410.47421 -410.47421 -0.38660009 -1.0480296 0.83187651 -0.94364721 -410.47421 0 645700 -410.47421 -410.47421 -0.71208899 -1.2510223 -1.0331502 0.14790553 -410.47421 0 645800 -410.47421 -410.47421 0.46909939 0.18828366 0.7661481 0.4528664 -410.47421 0 645900 -410.47421 -410.47421 0.016017789 0.059698366 0.030427528 -0.042072527 -410.47421 0 646000 -410.47421 -410.47421 0.00030731057 0.0024864341 -0.0037896859 0.0022251836 -410.47421 0 646033 -410.47421 -410.47421 -0.013334356 -0.011384827 -0.019108883 -0.0095093579 -410.47421 0 Loop time of 0.377213 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474058949 -410.474212627 -410.474212627 Force two-norm initial, final = 0.349785 2.07954e-05 Force max component initial, final = 0.226792 1.6346e-05 Final line search alpha, max atom move = 1 1.6346e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31411 | 0.31411 | 0.31411 | 0.0 | 83.27 Neigh | 0.0074306 | 0.0074306 | 0.0074306 | 0.0 | 1.97 Comm | 0.01319 | 0.01319 | 0.01319 | 0.0 | 3.50 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.15 Other | | 0.04182 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646033 -410.45886 -410.45886 42.81002 220.5608 -238.01298 145.88224 -410.45886 0 646100 -410.45916 -410.45916 -0.81317471 -0.38922095 -1.9593005 -0.091002652 -410.45916 0 646200 -410.45918 -410.45918 0.40334022 1.8754075 -4.9569113 4.2915244 -410.45918 0 646300 -410.45918 -410.45918 0.092128367 0.140652 -0.09178974 0.22752284 -410.45918 0 646400 -410.45918 -410.45918 0.013668069 0.0224301 -0.0034938553 0.022067964 -410.45918 0 646500 -410.45918 -410.45918 2.682002e-05 2.8072627e-05 3.3145727e-05 1.9241705e-05 -410.45918 0 646600 -410.45918 -410.45918 1.7397562e-09 7.6947783e-09 8.7649015e-09 -1.1240411e-08 -410.45918 0 646638 -410.45918 -410.45918 2.2837969e-08 2.3291334e-08 1.8236628e-08 2.6985944e-08 -410.45918 0 Loop time of 0.406967 on 1 procs for 605 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458864245 -410.459177592 -410.459177592 Force two-norm initial, final = 0.309756 3.60446e-11 Force max component initial, final = 0.203558 2.30785e-11 Final line search alpha, max atom move = 1 2.30785e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33486 | 0.33486 | 0.33486 | 0.0 | 82.28 Neigh | 0.011746 | 0.011746 | 0.011746 | 0.0 | 2.89 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 3.56 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.15 Other | | 0.04519 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646638 -410.41905 -410.41905 162.6702 164.44384 -186.0808 509.64755 -410.41905 0 646700 -410.42017 -410.42017 -34.530172 -52.534941 -23.918124 -27.13745 -410.42017 0 646800 -410.42019 -410.42019 -0.13345791 -0.36804102 0.041103596 -0.073436295 -410.42019 0 646900 -410.42019 -410.42019 -0.07337129 0.070167235 -0.0270944 -0.2631867 -410.42019 0 647000 -410.42019 -410.42019 -0.058596727 -0.22501224 -0.13058484 0.1798069 -410.42019 0 647100 -410.42019 -410.42019 -0.0040760193 0.0030892885 -0.0020119009 -0.013305446 -410.42019 0 647200 -410.42019 -410.42019 0.00023129246 0.00023962681 2.8463444e-05 0.00042578713 -410.42019 0 647220 -410.42019 -410.42019 -1.2131734e-05 0.00010929122 1.1883705e-05 -0.00015757012 -410.42019 0 Loop time of 0.427979 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419051248 -410.420194774 -410.420194774 Force two-norm initial, final = 0.501781 2.42969e-07 Force max component initial, final = 0.435884 1.34748e-07 Final line search alpha, max atom move = 1 1.34748e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34569 | 0.34569 | 0.34569 | 0.0 | 80.77 Neigh | 0.018206 | 0.018206 | 0.018206 | 0.0 | 4.25 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 3.65 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.15 Other | | 0.04769 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647220 -410.35602 -410.35602 187.8101 39.406702 -147.85976 671.88335 -410.35602 0 647300 -410.35834 -410.35834 -1.6516453 -3.7600253 -3.4138346 2.2189239 -410.35834 0 647400 -410.35836 -410.35836 0.093774037 -0.39515866 1.0826672 -0.40618644 -410.35836 0 647500 -410.35836 -410.35836 -0.093049934 -0.08878954 -0.02597574 -0.16438452 -410.35836 0 647600 -410.35836 -410.35836 -0.00028973334 -0.0080792789 -0.011818568 0.019028647 -410.35836 0 647700 -410.35836 -410.35836 9.6499204e-09 4.7369493e-09 3.3219744e-08 -9.0069315e-09 -410.35836 0 647800 -410.35836 -410.35836 5.2514685e-09 8.5554237e-09 1.6478554e-08 -9.2795719e-09 -410.35836 0 647818 -410.35836 -410.35836 -1.2131833e-08 -3.9611596e-09 -1.2088585e-08 -2.0345754e-08 -410.35836 0 Loop time of 0.443907 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356022652 -410.358364065 -410.358364065 Force two-norm initial, final = 0.620415 2.16893e-11 Force max component initial, final = 0.57471 1.74004e-11 Final line search alpha, max atom move = 1 1.74004e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35457 | 0.35457 | 0.35457 | 0.0 | 79.87 Neigh | 0.022877 | 0.022877 | 0.022877 | 0.0 | 5.15 Comm | 0.016238 | 0.016238 | 0.016238 | 0.0 | 3.66 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.15 Other | | 0.04943 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647818 -410.27552 -410.27552 269.34355 -14.573274 -81.573716 904.17764 -410.27552 0 647900 -410.2794 -410.2794 -7.4667303 -11.857363 6.7971855 -17.340013 -410.2794 0 648000 -410.27945 -410.27945 0.2735222 -1.4427017 0.69312068 1.5701476 -410.27945 0 648100 -410.27945 -410.27945 -0.05528704 -0.060114786 -0.067107496 -0.038638838 -410.27945 0 648200 -410.27945 -410.27945 2.1331438e-06 -0.00040799129 -0.00025441015 0.00066880086 -410.27945 0 648300 -410.27945 -410.27945 7.2281299e-09 -1.4170283e-07 1.5633399e-07 7.0532286e-09 -410.27945 0 648400 -410.27945 -410.27945 1.77233e-10 -5.6235911e-10 3.6510157e-10 7.2895656e-10 -410.27945 0 648500 -410.27945 -410.27945 -1.571437e-09 1.2221595e-09 1.5061737e-09 -7.4426444e-09 -410.27945 0 648577 -410.27945 -410.27945 -4.4906434e-09 -4.6088082e-09 -4.567962e-09 -4.29516e-09 -410.27945 0 Loop time of 0.55008 on 1 procs for 759 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275520845 -410.279453829 -410.279453829 Force two-norm initial, final = 0.817502 6.83381e-12 Force max component initial, final = 0.773536 3.94433e-12 Final line search alpha, max atom move = 1 3.94433e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44784 | 0.44784 | 0.44784 | 0.0 | 81.41 Neigh | 0.02094 | 0.02094 | 0.02094 | 0.0 | 3.81 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 3.62 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.14 Other | | 0.06048 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648577 -410.1842 -410.1842 288.12925 -117.20247 -63.798224 1045.3885 -410.1842 0 648600 -410.18889 -410.18889 50.38705 111.36613 26.2574 13.537621 -410.18889 0 648700 -410.18927 -410.18927 -0.87882196 0.27527729 -1.5805565 -1.3311867 -410.18927 0 648800 -410.18927 -410.18927 -1.6078838 -4.0578472 -0.21326471 -0.55253944 -410.18927 0 648900 -410.18927 -410.18927 -0.10561474 -0.028371143 -0.30544441 0.016971338 -410.18927 0 649000 -410.18927 -410.18927 0.0141475 -0.0054128953 -0.028789039 0.076644434 -410.18927 0 649100 -410.18927 -410.18927 0.00021677716 -4.5023664e-05 0.0001249526 0.00057040253 -410.18927 0 649191 -410.18927 -410.18927 -1.1751631e-06 3.6210885e-06 -3.0839244e-06 -4.0626533e-06 -410.18927 0 Loop time of 0.454878 on 1 procs for 614 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.184204754 -410.189272197 -410.189272197 Force two-norm initial, final = 0.947259 2.55507e-08 Force max component initial, final = 0.894537 6.53392e-09 Final line search alpha, max atom move = 1 6.53392e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36137 | 0.36137 | 0.36137 | 0.0 | 79.44 Neigh | 0.027117 | 0.027117 | 0.027117 | 0.0 | 5.96 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 3.65 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.14 Other | | 0.04906 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649191 -410.0884 -410.0884 310.64437 -166.73824 -28.156083 1126.8274 -410.0884 0 649200 -410.09283 -410.09283 -316.39473 -700.46581 151.34717 -400.06556 -410.09283 0 649300 -410.09409 -410.09409 -1.3358663 -1.3466866 -3.8845797 1.2236674 -410.09409 0 649400 -410.09409 -410.09409 0.5925386 0.42872257 1.5028043 -0.15391108 -410.09409 0 649500 -410.09409 -410.09409 0.42815279 0.40325043 -0.065884063 0.94709198 -410.09409 0 649600 -410.09409 -410.09409 -0.43219621 -1.7572443 1.2373264 -0.7766707 -410.09409 0 649700 -410.09409 -410.09409 -0.058301951 -0.039616557 0.017204067 -0.15249336 -410.09409 0 649800 -410.09409 -410.09409 0.039724393 0.056963048 0.029833896 0.032376235 -410.09409 0 649900 -410.09409 -410.09409 -5.1914744e-05 -0.0010555354 0.012157574 -0.011257783 -410.09409 0 650000 -410.09409 -410.09409 -2.2753502e-06 2.2796955e-05 0.0003480151 -0.00037763811 -410.09409 0 650100 -410.09409 -410.09409 2.8432958e-07 2.9837087e-07 2.9007696e-07 2.6454091e-07 -410.09409 0 650133 -410.09409 -410.09409 -7.3095103e-08 -7.4488239e-08 -5.7040508e-08 -8.7756562e-08 -410.09409 0 Loop time of 0.634082 on 1 procs for 942 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.08840244 -410.094092708 -410.094092708 Force two-norm initial, final = 1.0227 1.4464e-10 Force max component initial, final = 0.964458 7.50943e-11 Final line search alpha, max atom move = 1 7.50943e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51046 | 0.51046 | 0.51046 | 0.0 | 80.50 Neigh | 0.03239 | 0.03239 | 0.03239 | 0.0 | 5.11 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 3.61 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.14 Other | | 0.06723 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650133 -409.99428 -409.99428 344.80271 -185.87963 63.43435 1156.8534 -409.99428 0 650200 -410.00011 -410.00011 -57.142067 -26.864007 -28.071023 -116.49117 -410.00011 0 650300 -410.00022 -410.00022 -0.94969283 0.27444223 -0.33805179 -2.7854689 -410.00022 0 650400 -410.00022 -410.00022 -1.8354332 -2.8572347 -1.3061226 -1.3429423 -410.00022 0 650500 -410.00022 -410.00022 -0.61671522 -0.22685301 -0.80086577 -0.8224269 -410.00022 0 650600 -410.00022 -410.00022 0.20343951 0.24435287 0.68343979 -0.31747414 -410.00022 0 650700 -410.00022 -410.00022 0.091912084 0.040456084 0.11148437 0.12379579 -410.00022 0 650800 -410.00022 -410.00022 -0.097513134 -0.2737123 -0.0054579597 -0.013369138 -410.00022 0 650900 -410.00022 -410.00022 -1.5688876e-05 0.00070987942 0.00065961466 -0.0014165607 -410.00022 0 651000 -410.00022 -410.00022 -6.8759109e-05 -3.2278155e-05 -5.9375247e-05 -0.00011462393 -410.00022 0 651100 -410.00022 -410.00022 1.6113056e-08 3.9784389e-07 -3.3434217e-07 -1.5162559e-08 -410.00022 0 651168 -410.00022 -410.00022 1.375272e-09 2.5659542e-09 1.6703505e-09 -1.1048887e-10 -410.00022 0 Loop time of 0.683652 on 1 procs for 1035 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994281362 -410.000220163 -410.000220163 Force two-norm initial, final = 1.05183 3.1871e-12 Force max component initial, final = 0.990423 2.19804e-12 Final line search alpha, max atom move = 1 2.19804e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55873 | 0.55873 | 0.55873 | 0.0 | 81.73 Neigh | 0.026956 | 0.026956 | 0.026956 | 0.0 | 3.94 Comm | 0.024073 | 0.024073 | 0.024073 | 0.0 | 3.52 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.14 Other | | 0.07277 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651168 -409.97614 -409.97614 81.760502 6.6489456 -128.6986 367.33116 -409.97614 0 651200 -409.97656 -409.97656 -22.855007 -10.239846 12.030571 -70.355746 -409.97656 0 651300 -409.9766 -409.9766 -7.3110147 -11.40316 -6.2414717 -4.288412 -409.9766 0 651400 -409.9766 -409.9766 -1.2129689 -1.2398096 -1.046384 -1.3527131 -409.9766 0 651500 -409.9766 -409.9766 0.15500081 0.50957295 0.28395071 -0.32852123 -409.9766 0 651600 -409.9766 -409.9766 -0.021685567 -0.02386258 -0.017715367 -0.023478754 -409.9766 0 651612 -409.9766 -409.9766 -0.01532811 -0.016558546 -0.021801297 -0.0076244882 -409.9766 0 Loop time of 0.303215 on 1 procs for 444 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976142592 -409.97660419 -409.97660419 Force two-norm initial, final = 0.341912 3.29368e-05 Force max component initial, final = 0.314584 1.86738e-05 Final line search alpha, max atom move = 1 1.86738e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24082 | 0.24082 | 0.24082 | 0.0 | 79.42 Neigh | 0.019545 | 0.019545 | 0.019545 | 0.0 | 6.45 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 3.66 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.13 Other | | 0.03127 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651612 -409.88256 -409.88256 426.33357 -108.9849 119.09474 1268.8909 -409.88256 0 651700 -409.88893 -409.88893 7.3762757 16.82092 10.580444 -5.2725367 -409.88893 0 651800 -409.88899 -409.88899 -1.9393711 -3.8105733 -1.3458488 -0.66169111 -409.88899 0 651900 -409.88899 -409.88899 -3.2728206 -4.3049934 -5.2213143 -0.292154 -409.88899 0 652000 -409.889 -409.889 1.5484435 2.9331427 0.32947336 1.3827144 -409.889 0 652100 -409.889 -409.889 0.88008009 1.3969944 0.087521637 1.1557242 -409.889 0 652200 -409.889 -409.889 0.61968655 1.0198928 -0.032856095 0.87202298 -409.889 0 652300 -409.889 -409.889 0.69603498 1.1961566 0.035796718 0.85615166 -409.889 0 652400 -409.889 -409.889 -0.070944903 -0.072664587 -0.083029723 -0.057140398 -409.889 0 652500 -409.889 -409.889 -0.063073475 -0.071260049 -0.058655937 -0.05930444 -409.889 0 652600 -409.889 -409.889 -0.049451587 -0.025226439 -0.05412374 -0.069004582 -409.889 0 652700 -409.889 -409.889 0.020466016 0.023812995 0.021182658 0.016402395 -409.889 0 652800 -409.889 -409.889 1.6209248e-05 0.00047112922 0.00085593746 -0.0012784389 -409.889 0 652900 -409.889 -409.889 2.3553432e-06 1.6139018e-05 -1.4500081e-05 5.4270922e-06 -409.889 0 653000 -409.889 -409.889 2.1778635e-09 1.8659308e-08 -1.9804504e-08 7.6787862e-09 -409.889 0 653047 -409.889 -409.889 2.7646518e-09 6.1277026e-09 4.8030439e-09 -2.6367911e-09 -409.889 0 Loop time of 0.895337 on 1 procs for 1435 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882556376 -409.888996791 -409.888996791 Force two-norm initial, final = 1.13979 7.76168e-12 Force max component initial, final = 1.08676 5.25133e-12 Final line search alpha, max atom move = 1 5.25133e-12 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73217 | 0.73217 | 0.73217 | 0.0 | 81.78 Neigh | 0.037384 | 0.037384 | 0.037384 | 0.0 | 4.18 Comm | 0.031496 | 0.031496 | 0.031496 | 0.0 | 3.52 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.14 Other | | 0.09278 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653047 -409.80715 -409.80715 266.99981 -191.6117 4.1446769 988.46645 -409.80715 0 653100 -409.81121 -409.81121 -5.7284334 -2.6707713 -9.3914874 -5.1230416 -409.81121 0 653200 -409.81133 -409.81133 -0.33934453 0.059504415 0.73039827 -1.8079363 -409.81133 0 653300 -409.81133 -409.81133 -0.37285038 1.6612692 -1.0455646 -1.7342557 -409.81133 0 653400 -409.81133 -409.81133 0.048972739 1.3609293 -0.49532641 -0.71868465 -409.81133 0 653500 -409.81133 -409.81133 0.0014326345 -0.024676847 -0.0049176184 0.033892369 -409.81133 0 653600 -409.81133 -409.81133 7.9871867e-05 -0.00013277694 0.00029995089 7.2441651e-05 -409.81133 0 653700 -409.81133 -409.81133 -1.9130042e-08 3.002104e-07 -2.9813347e-07 -5.9467053e-08 -409.81133 0 653797 -409.81133 -409.81133 -8.8753852e-08 1.3942265e-08 -1.3423487e-07 -1.4596895e-07 -409.81133 0 Loop time of 0.48722 on 1 procs for 750 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.807154862 -409.811331364 -409.811331364 Force two-norm initial, final = 0.900858 1.7195e-10 Force max component initial, final = 0.846924 1.25049e-10 Final line search alpha, max atom move = 1 1.25049e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39912 | 0.39912 | 0.39912 | 0.0 | 81.92 Neigh | 0.018508 | 0.018508 | 0.018508 | 0.0 | 3.80 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 3.54 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.15 Other | | 0.0515 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653797 -409.74098 -409.74098 233.51774 -171.26059 11.828522 859.98528 -409.74098 0 653800 -409.74151 -409.74151 443.8351 311.80561 41.544803 978.15489 -409.74151 0 653900 -409.74411 -409.74411 -0.45728986 -0.636221 18.751838 -19.487487 -409.74411 0 654000 -409.74412 -409.74412 3.64899 1.6893156 4.9055398 4.3521144 -409.74412 0 654100 -409.74412 -409.74412 -1.6053302 -1.986897 -1.018524 -1.8105696 -409.74412 0 654200 -409.74412 -409.74412 0.0024115795 0.010829002 -0.0054678212 0.0018735583 -409.74412 0 654261 -409.74412 -409.74412 -0.0056868573 0.013650817 0.026999304 -0.057710693 -409.74412 0 Loop time of 0.303078 on 1 procs for 464 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.740978254 -409.744121838 -409.744121838 Force two-norm initial, final = 0.784101 5.60774e-05 Force max component initial, final = 0.737037 4.94545e-05 Final line search alpha, max atom move = 1 4.94545e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23616 | 0.23616 | 0.23616 | 0.0 | 77.92 Neigh | 0.024701 | 0.024701 | 0.024701 | 0.0 | 8.15 Comm | 0.011246 | 0.011246 | 0.011246 | 0.0 | 3.71 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.16 Other | | 0.03041 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654261 -409.68655 -409.68655 172.11654 -160.20754 -19.67054 696.22772 -409.68655 0 654300 -409.68851 -409.68851 7.9024856 1.0468685 12.097171 10.563417 -409.68851 0 654400 -409.68861 -409.68861 -0.12207539 -0.078502169 -0.34264374 0.054919751 -409.68861 0 654500 -409.68861 -409.68861 -0.045945206 0.018390369 -0.09762255 -0.058603437 -409.68861 0 654600 -409.68861 -409.68861 -0.042317426 -0.054205304 0.05710818 -0.12985516 -409.68861 0 654700 -409.68861 -409.68861 1.4328621e-05 -8.7624249e-06 1.7099502e-05 3.4648787e-05 -409.68861 0 654800 -409.68861 -409.68861 1.3398984e-07 3.08658e-07 4.4939516e-07 -3.5608364e-07 -409.68861 0 654900 -409.68861 -409.68861 -8.2718919e-09 -1.3871741e-08 -9.0336981e-09 -1.9102366e-09 -409.68861 0 655000 -409.68861 -409.68861 5.9638089e-09 6.7478465e-09 4.4050851e-09 6.7384951e-09 -409.68861 0 655042 -409.68861 -409.68861 -2.0823714e-09 -2.4105724e-10 -1.1795344e-09 -4.8265226e-09 -409.68861 0 Loop time of 0.512138 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.686546069 -409.688606826 -409.688606826 Force two-norm initial, final = 0.638498 4.45042e-12 Force max component initial, final = 0.596834 4.13705e-12 Final line search alpha, max atom move = 1 4.13705e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42117 | 0.42117 | 0.42117 | 0.0 | 82.24 Neigh | 0.017501 | 0.017501 | 0.017501 | 0.0 | 3.42 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 3.51 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.14 Other | | 0.05467 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655042 -409.64483 -409.64483 130.89068 -124.12108 -19.506505 536.29964 -409.64483 0 655100 -409.64601 -409.64601 11.325863 25.54921 0.59143221 7.8369479 -409.64601 0 655200 -409.64605 -409.64605 0.038762084 -1.7395306 1.0408955 0.81492139 -409.64605 0 655300 -409.64605 -409.64605 -0.27634167 -0.12423323 -0.36209093 -0.34270084 -409.64605 0 655400 -409.64605 -409.64605 -0.00016798238 0.0027195049 -0.0032350269 1.1574857e-05 -409.64605 0 655470 -409.64605 -409.64605 1.5134736e-07 2.2060987e-06 -2.2064296e-06 4.5437294e-07 -409.64605 0 Loop time of 0.28387 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.644827987 -409.646048734 -409.646048734 Force two-norm initial, final = 0.491778 8.40973e-09 Force max component initial, final = 0.459822 1.89206e-09 Final line search alpha, max atom move = 0.5 9.46028e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22858 | 0.22858 | 0.22858 | 0.0 | 80.52 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 5.33 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 3.60 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.15 Other | | 0.02945 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655470 -409.61569 -409.61569 104.84402 -71.880395 5.6336694 380.77879 -409.61569 0 655500 -409.61627 -409.61627 28.971152 -8.0759445 97.38168 -2.3922791 -409.61627 0 655600 -409.61631 -409.61631 3.4240633 8.7150792 -3.5765693 5.1336801 -409.61631 0 655700 -409.61631 -409.61631 -1.1037758 -2.5598765 -0.83990854 0.088457703 -409.61631 0 655800 -409.61631 -409.61631 0.11021325 0.32839675 -0.45034946 0.45259246 -409.61631 0 655900 -409.61631 -409.61631 -0.00021326173 -0.0010476508 0.00043633198 -2.8466333e-05 -409.61631 0 656000 -409.61631 -409.61631 -9.8355309e-07 -4.9798908e-06 3.5883152e-06 -1.5590836e-06 -409.61631 0 656100 -409.61631 -409.61631 -1.3894033e-08 -7.7848095e-09 2.5695905e-09 -3.6466879e-08 -409.61631 0 656200 -409.61631 -409.61631 -1.7391426e-09 -4.2564446e-09 -3.0530272e-09 2.0920441e-09 -409.61631 0 656234 -409.61631 -409.61631 -9.3164837e-09 -9.5643605e-10 -1.9923914e-08 -7.0691006e-09 -409.61631 0 Loop time of 0.492264 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61568522 -409.616310901 -409.616310901 Force two-norm initial, final = 0.346355 1.84131e-11 Force max component initial, final = 0.326527 1.7087e-11 Final line search alpha, max atom move = 1 1.7087e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39618 | 0.39618 | 0.39618 | 0.0 | 80.48 Neigh | 0.026997 | 0.026997 | 0.026997 | 0.0 | 5.48 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 3.58 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.15 Other | | 0.05057 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656234 -409.59959 -409.59959 77.227468 7.4659492 2.5105953 221.70586 -409.59959 0 656300 -409.5998 -409.5998 2.0962528 3.3115851 2.0325886 0.94458472 -409.5998 0 656400 -409.59981 -409.59981 0.058192384 -0.030692496 0.49248755 -0.2872179 -409.59981 0 656500 -409.59981 -409.59981 0.61924597 0.2436793 1.2044962 0.40956241 -409.59981 0 656600 -409.59981 -409.59981 0.0006270995 -0.0028537233 0.0036172756 0.0011177462 -409.59981 0 656700 -409.59981 -409.59981 -0.0015426514 0.00067351856 -0.0033611858 -0.0019402871 -409.59981 0 656800 -409.59981 -409.59981 -1.0747916e-05 -6.6821208e-06 -1.7758192e-05 -7.8034366e-06 -409.59981 0 656900 -409.59981 -409.59981 3.6135577e-08 3.8230804e-08 3.0948703e-08 3.9227223e-08 -409.59981 0 656987 -409.59981 -409.59981 5.5361325e-08 7.347075e-08 5.7921374e-08 3.4691852e-08 -409.59981 0 Loop time of 0.464604 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.599587992 -409.599805213 -409.599805213 Force two-norm initial, final = 0.198566 8.58417e-11 Force max component initial, final = 0.19014 6.30149e-11 Final line search alpha, max atom move = 1 6.30149e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38931 | 0.38931 | 0.38931 | 0.0 | 83.79 Neigh | 0.0090761 | 0.0090761 | 0.0090761 | 0.0 | 1.95 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 3.45 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.14 Other | | 0.04942 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656987 -409.59718 -409.59718 30.832812 43.566173 -1.0298738 49.962136 -409.59718 0 657000 -409.5972 -409.5972 7.6561894 8.3891209 9.0278819 5.5515654 -409.5972 0 657100 -409.59721 -409.59721 0.031093186 0.61864558 -0.4489226 -0.076443417 -409.59721 0 657200 -409.59721 -409.59721 0.51751371 0.78468255 0.23404631 0.53381228 -409.59721 0 657300 -409.59721 -409.59721 0.76663273 0.74333637 0.27295462 1.2836072 -409.59721 0 657400 -409.59721 -409.59721 -0.011357434 -0.10081232 0.01756152 0.0491785 -409.59721 0 657500 -409.59721 -409.59721 -0.012832192 -0.017338361 0.00098925149 -0.022147465 -409.59721 0 657600 -409.59721 -409.59721 -0.00013282814 -0.00032782909 -5.7456603e-05 -1.3198718e-05 -409.59721 0 657700 -409.59721 -409.59721 -3.2879867e-08 1.0038781e-05 -1.0021612e-05 -1.158085e-07 -409.59721 0 657772 -409.59721 -409.59721 -3.6266473e-09 5.3779594e-09 1.6796365e-10 -1.6425865e-08 -409.59721 0 Loop time of 0.515852 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.597179642 -409.5972076 -409.5972076 Force two-norm initial, final = 0.0603584 2.09866e-11 Force max component initial, final = 0.0428522 1.40886e-11 Final line search alpha, max atom move = 1 1.40886e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43732 | 0.43732 | 0.43732 | 0.0 | 84.78 Neigh | 0.0027261 | 0.0027261 | 0.0027261 | 0.0 | 0.53 Comm | 0.017639 | 0.017639 | 0.017639 | 0.0 | 3.42 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.15 Other | | 0.05726 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657772 -409.60757 -409.60757 -79.689431 -69.94138 -5.8471901 -163.27972 -409.60757 0 657800 -409.60769 -409.60769 -1.9657662 6.137865 -11.928306 -0.10685699 -409.60769 0 657900 -409.6077 -409.6077 2.4662006 1.47642 1.6746993 4.2474825 -409.6077 0 658000 -409.6077 -409.6077 -0.02620414 0.093448721 -0.23101593 0.058954789 -409.6077 0 658100 -409.6077 -409.6077 -0.0088940113 -0.013960303 -0.0041984553 -0.0085232751 -409.6077 0 658200 -409.6077 -409.6077 -7.1183968e-07 -3.3930352e-07 -1.1276176e-06 -6.6859795e-07 -409.6077 0 658239 -409.6077 -409.6077 1.1368448e-07 1.2006496e-07 8.9288529e-08 1.3169996e-07 -409.6077 0 Loop time of 0.289535 on 1 procs for 467 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607568479 -409.607697627 -409.607697627 Force two-norm initial, final = 0.158382 2.29675e-10 Force max component initial, final = 0.140048 1.12959e-10 Final line search alpha, max atom move = 1 1.12959e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24115 | 0.24115 | 0.24115 | 0.0 | 83.29 Neigh | 0.0074458 | 0.0074458 | 0.0074458 | 0.0 | 2.57 Comm | 0.0099339 | 0.0099339 | 0.0099339 | 0.0 | 3.43 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.15 Other | | 0.03049 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658239 -409.63172 -409.63172 -82.173202 61.553027 -8.5203174 -299.55232 -409.63172 0 658300 -409.63212 -409.63212 -4.471799 -2.2622064 0.66218441 -11.815375 -409.63212 0 658400 -409.63213 -409.63213 0.19263259 -0.25581949 -0.25654876 1.090266 -409.63213 0 658500 -409.63213 -409.63213 -0.073370149 -0.14358028 0.2538988 -0.33042897 -409.63213 0 658600 -409.63213 -409.63213 0.040285714 0.061916987 0.080024419 -0.021084264 -409.63213 0 658700 -409.63213 -409.63213 -2.7573499e-05 -2.7958445e-05 -2.149006e-05 -3.327199e-05 -409.63213 0 658775 -409.63213 -409.63213 5.3837332e-07 1.2590844e-06 -3.7047638e-07 7.2651196e-07 -409.63213 0 Loop time of 0.33969 on 1 procs for 536 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.63172013 -409.632126743 -409.632126743 Force two-norm initial, final = 0.273332 1.44878e-09 Force max component initial, final = 0.256911 1.0797e-09 Final line search alpha, max atom move = 1 1.0797e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28147 | 0.28147 | 0.28147 | 0.0 | 82.86 Neigh | 0.010669 | 0.010669 | 0.010669 | 0.0 | 3.14 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 3.40 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.14 Other | | 0.03546 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658775 -409.66832 -409.66832 -103.0366 110.58591 23.006626 -442.70233 -409.66832 0 658800 -409.66916 -409.66916 3.1515315 46.88558 -4.6181527 -32.812833 -409.66916 0 658900 -409.66922 -409.66922 -0.8553245 -1.6359062 -0.11148235 -0.81858498 -409.66922 0 659000 -409.66922 -409.66922 0.23450221 0.26549515 0.1614949 0.27651658 -409.66922 0 659100 -409.66922 -409.66922 0.0035517217 -0.0034917983 -0.0085678729 0.022714836 -409.66922 0 659153 -409.66922 -409.66922 0.00056331664 0.0022321942 0.0021917326 -0.0027339768 -409.66922 0 Loop time of 0.273474 on 1 procs for 378 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.668323131 -409.669221844 -409.669221844 Force two-norm initial, final = 0.407614 3.85868e-06 Force max component initial, final = 0.379648 2.34471e-06 Final line search alpha, max atom move = 1 2.34471e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21667 | 0.21667 | 0.21667 | 0.0 | 79.23 Neigh | 0.017264 | 0.017264 | 0.017264 | 0.0 | 6.31 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.69 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.14 Other | | 0.029 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659153 -409.71782 -409.71782 -126.28168 155.92253 45.351858 -580.11941 -409.71782 0 659200 -409.71927 -409.71927 -28.774049 -12.782024 -22.125436 -51.414688 -409.71927 0 659300 -409.71937 -409.71937 -3.5153711 -1.8486911 -2.9979703 -5.6994519 -409.71937 0 659400 -409.71937 -409.71937 -0.20967526 -0.8435066 -0.37726629 0.5917471 -409.71937 0 659500 -409.71937 -409.71937 -0.21943399 -0.21286867 -0.26350078 -0.18193253 -409.71937 0 659600 -409.71937 -409.71937 1.4724836e-05 -0.0001260043 2.8980584e-05 0.00014119823 -409.71937 0 659696 -409.71937 -409.71937 2.6304231e-06 2.0414398e-06 2.7468146e-06 3.1030148e-06 -409.71937 0 Loop time of 0.368743 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717819602 -409.719368057 -409.719368057 Force two-norm initial, final = 0.53741 3.97491e-09 Force max component initial, final = 0.497424 2.66097e-09 Final line search alpha, max atom move = 1 2.66097e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29228 | 0.29228 | 0.29228 | 0.0 | 79.26 Neigh | 0.024456 | 0.024456 | 0.024456 | 0.0 | 6.63 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 3.65 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.14 Other | | 0.03795 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659696 -409.77909 -409.77909 -203.41989 149.19019 -17.793005 -741.65686 -409.77909 0 659700 -409.78036 -409.78036 -863.14411 -1243.6476 -478.75248 -867.03224 -409.78036 0 659800 -409.78166 -409.78166 -4.4620809 -17.29233 6.1813456 -2.2752587 -409.78166 0 659900 -409.78166 -409.78166 -0.83969771 -1.5400069 0.10773299 -1.0868193 -409.78166 0 660000 -409.78166 -409.78166 0.02628908 0.011074285 0.018535081 0.049257872 -409.78166 0 660097 -409.78166 -409.78166 -6.5594801e-05 -2.7969684e-05 -0.00033068596 0.00016187124 -409.78166 0 Loop time of 0.335018 on 1 procs for 401 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.779091867 -409.781662754 -409.781662754 Force two-norm initial, final = 0.676212 3.48984e-07 Force max component initial, final = 0.635836 2.83449e-07 Final line search alpha, max atom move = 1 2.83449e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27124 | 0.27124 | 0.27124 | 0.0 | 80.96 Neigh | 0.019692 | 0.019692 | 0.019692 | 0.0 | 5.88 Comm | 0.011057 | 0.011057 | 0.011057 | 0.0 | 3.30 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.13 Other | | 0.03253 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660097 -409.85135 -409.85135 -234.1974 168.44732 -12.477281 -858.56223 -409.85135 0 660100 -409.85202 -409.85202 250.80744 -495.61767 248.92303 999.11696 -409.85202 0 660200 -409.85486 -409.85486 4.3674228 5.3192969 2.5109306 5.2720409 -409.85486 0 660300 -409.85486 -409.85486 1.2334297 3.7004463 -0.093763771 0.093606496 -409.85486 0 660400 -409.85486 -409.85486 0.14323578 -0.0076403162 0.21883006 0.21851759 -409.85486 0 660500 -409.85486 -409.85486 0.38628631 1.2545251 -0.1331562 0.037490006 -409.85486 0 660600 -409.85486 -409.85486 0.090096299 0.12233013 0.046169264 0.1017895 -409.85486 0 660700 -409.85486 -409.85486 0.035790547 0.06094446 0.021571354 0.024855826 -409.85486 0 660800 -409.85486 -409.85486 0.029107037 -0.0059158992 0.1278583 -0.034621291 -409.85486 0 660900 -409.85486 -409.85486 -0.031122434 -0.055928274 -0.035532253 -0.0019067746 -409.85486 0 661000 -409.85486 -409.85486 -0.004764096 -0.0075664357 -0.0022337369 -0.0044921155 -409.85486 0 661100 -409.85486 -409.85486 -0.0010721973 -0.0014876 -0.0010998473 -0.00062914461 -409.85486 0 661185 -409.85486 -409.85486 -0.00011939133 -0.00020975866 -0.00016552061 1.7105275e-05 -409.85486 0 Loop time of 0.844028 on 1 procs for 1088 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851351271 -409.854862717 -409.854862717 Force two-norm initial, final = 0.782368 2.29863e-07 Force max component initial, final = 0.735894 1.79713e-07 Final line search alpha, max atom move = 1 1.79713e-07 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69729 | 0.69729 | 0.69729 | 0.0 | 82.62 Neigh | 0.026715 | 0.026715 | 0.026715 | 0.0 | 3.17 Comm | 0.026766 | 0.026766 | 0.026766 | 0.0 | 3.17 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.14 Other | | 0.09189 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661185 -409.93381 -409.93381 -327.70676 110.51146 -17.078642 -1076.5531 -409.93381 0 661200 -409.93822 -409.93822 102.71318 362.8585 182.1115 -236.83045 -409.93822 0 661300 -409.93906 -409.93906 31.75139 53.425416 25.382162 16.446593 -409.93906 0 661400 -409.9391 -409.9391 -1.7964105 -2.187937 -0.80120013 -2.4000943 -409.9391 0 661500 -409.9391 -409.9391 -0.52060922 -0.34657797 -0.73603877 -0.47921093 -409.9391 0 661600 -409.93911 -409.93911 -1.314174 -1.360077 -3.3290395 0.74659439 -409.93911 0 661700 -409.93911 -409.93911 0.054731891 0.056180987 0.050637364 0.057377321 -409.93911 0 661800 -409.93911 -409.93911 0.0029332111 0.009862357 -0.015684805 0.014622081 -409.93911 0 661900 -409.93911 -409.93911 -2.9589253e-05 0.00055228269 -0.00062499804 -1.6052413e-05 -409.93911 0 661991 -409.93911 -409.93911 7.0800457e-07 7.1288171e-07 7.1162332e-07 6.9950868e-07 -409.93911 0 Loop time of 0.606017 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.933809677 -409.939105732 -409.939105732 Force two-norm initial, final = 0.963693 1.23381e-09 Force max component initial, final = 0.922503 6.10548e-10 Final line search alpha, max atom move = 1 6.10548e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47655 | 0.47655 | 0.47655 | 0.0 | 78.64 Neigh | 0.041912 | 0.041912 | 0.041912 | 0.0 | 6.92 Comm | 0.022113 | 0.022113 | 0.022113 | 0.0 | 3.65 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.15 Other | | 0.06436 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661991 -410.02808 -410.02808 -377.96338 96.53638 -54.115407 -1176.3111 -410.02808 0 662000 -410.03248 -410.03248 -322.33173 -114.28773 -350.11375 -502.59371 -410.03248 0 662100 -410.03425 -410.03425 -29.306741 6.0938534 -57.543549 -36.470526 -410.03425 0 662200 -410.03428 -410.03428 1.667012 1.3002633 1.7977784 1.9029942 -410.03428 0 662300 -410.03428 -410.03428 0.57105262 -0.48795873 0.51992188 1.6811947 -410.03428 0 662400 -410.03429 -410.03429 -0.71290744 -1.1157671 -0.47591626 -0.54703902 -410.03429 0 662500 -410.03429 -410.03429 0.078851595 0.032060714 0.069347299 0.13514677 -410.03429 0 662600 -410.03429 -410.03429 -0.0098791352 0.061352777 -0.038346588 -0.052643595 -410.03429 0 662700 -410.03429 -410.03429 0.00030611842 0.068642361 -0.02802596 -0.039698045 -410.03429 0 662800 -410.03429 -410.03429 -6.8616331e-07 -1.1113079e-06 -1.20903e-06 2.6184793e-07 -410.03429 0 662900 -410.03429 -410.03429 1.6264642e-09 1.9733187e-09 1.9370882e-09 9.6898573e-10 -410.03429 0 662943 -410.03429 -410.03429 2.6521511e-09 2.8533124e-09 5.811613e-09 -7.0847211e-10 -410.03429 0 Loop time of 0.714352 on 1 procs for 952 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.028075306 -410.034286688 -410.034286688 Force two-norm initial, final = 1.05254 5.85655e-12 Force max component initial, final = 1.00763 4.97664e-12 Final line search alpha, max atom move = 1 4.97664e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57193 | 0.57193 | 0.57193 | 0.0 | 80.06 Neigh | 0.035731 | 0.035731 | 0.035731 | 0.0 | 5.00 Comm | 0.024316 | 0.024316 | 0.024316 | 0.0 | 3.40 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.15 Other | | 0.08114 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662943 -410.1283 -410.1283 -300.10791 153.87839 25.488644 -1079.6908 -410.1283 0 663000 -410.13394 -410.13394 -74.456166 -31.006431 -101.53501 -90.827057 -410.13394 0 663100 -410.13409 -410.13409 -1.4977496 3.9143068 -1.3756173 -7.0319382 -410.13409 0 663200 -410.13409 -410.13409 0.65774872 1.7469195 0.10469403 0.12163265 -410.13409 0 663300 -410.13409 -410.13409 -1.9245898 -2.9124152 -1.2480869 -1.6132671 -410.13409 0 663400 -410.13409 -410.13409 0.035961149 0.0081096004 -0.10008608 0.19985992 -410.13409 0 663500 -410.13409 -410.13409 0.011862524 0.0079611579 -0.11128026 0.13890667 -410.13409 0 663600 -410.13409 -410.13409 -0.0053242396 0.010465218 -0.024179006 -0.0022589307 -410.13409 0 663626 -410.13409 -410.13409 0.0046399399 0.033530396 -0.0041222243 -0.015488352 -410.13409 0 Loop time of 0.505028 on 1 procs for 683 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.128295828 -410.134087543 -410.134087543 Force two-norm initial, final = 0.977173 3.22e-05 Force max component initial, final = 0.924528 2.86964e-05 Final line search alpha, max atom move = 1 2.86964e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40686 | 0.40686 | 0.40686 | 0.0 | 80.56 Neigh | 0.027049 | 0.027049 | 0.027049 | 0.0 | 5.36 Comm | 0.017606 | 0.017606 | 0.017606 | 0.0 | 3.49 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.14 Other | | 0.05267 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663626 -410.22744 -410.22744 -249.17104 150.69216 55.955949 -954.16123 -410.22744 0 663700 -410.23292 -410.23292 -20.264352 -19.638898 -9.8682077 -31.285951 -410.23292 0 663800 -410.23303 -410.23303 -0.5556795 -0.88269156 -0.41268399 -0.37166294 -410.23303 0 663900 -410.23303 -410.23303 -0.62206716 -3.26831 1.4253955 -0.023286957 -410.23303 0 664000 -410.23303 -410.23303 -0.00026279667 -0.0041178287 0.0028066025 0.0005228361 -410.23303 0 664100 -410.23303 -410.23303 7.0394259e-07 3.0859168e-07 1.5631387e-06 2.4009743e-07 -410.23303 0 664200 -410.23303 -410.23303 4.977044e-09 -1.6896587e-09 1.1199948e-08 5.4208424e-09 -410.23303 0 664261 -410.23303 -410.23303 1.0116841e-09 4.6246939e-09 -2.1099977e-09 5.2035621e-10 -410.23303 0 Loop time of 0.483839 on 1 procs for 635 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22743828 -410.23303227 -410.23303227 Force two-norm initial, final = 0.873321 5.84302e-12 Force max component initial, final = 0.816797 3.95691e-12 Final line search alpha, max atom move = 1 3.95691e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3722 | 0.3722 | 0.3722 | 0.0 | 76.93 Neigh | 0.045519 | 0.045519 | 0.045519 | 0.0 | 9.41 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 3.54 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.13 Other | | 0.04825 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664261 -410.32093 -410.32093 -249.09743 64.624848 71.677006 -883.59414 -410.32093 0 664300 -410.3252 -410.3252 47.67487 78.080023 34.137946 30.806642 -410.3252 0 664400 -410.32543 -410.32543 -19.338738 -20.157345 -6.6502284 -31.208641 -410.32543 0 664500 -410.32544 -410.32544 4.8968041 6.9473019 4.8622167 2.8808938 -410.32544 0 664600 -410.32544 -410.32544 -0.10383023 -0.37465271 1.0473251 -0.98416308 -410.32544 0 664700 -410.32544 -410.32544 -0.0074448764 0.0016963505 -0.062055646 0.038024666 -410.32544 0 664800 -410.32544 -410.32544 0.0076047614 0.010320246 -0.016720345 0.029214383 -410.32544 0 664900 -410.32544 -410.32544 -0.062608849 -0.080881083 -0.051019405 -0.055926059 -410.32544 0 664946 -410.32544 -410.32544 0.0035768243 -0.0012767424 0.0026394417 0.0093677737 -410.32544 0 Loop time of 0.494611 on 1 procs for 685 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320932397 -410.325443496 -410.325443496 Force two-norm initial, final = 0.80411 8.72062e-06 Force max component initial, final = 0.75618 8.01867e-06 Final line search alpha, max atom move = 1 8.01867e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37468 | 0.37468 | 0.37468 | 0.0 | 75.75 Neigh | 0.049469 | 0.049469 | 0.049469 | 0.0 | 10.00 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 5.07 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.12 Other | | 0.04463 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664946 -410.40233 -410.40233 -213.52389 -13.03921 112.2179 -739.75038 -410.40233 0 665000 -410.40559 -410.40559 -58.922218 -51.417082 -114.2962 -11.053372 -410.40559 0 665100 -410.40577 -410.40577 -10.987685 -5.217212 -6.3960929 -21.349751 -410.40577 0 665200 -410.40578 -410.40578 0.36665552 0.52511636 0.46733408 0.10751613 -410.40578 0 665300 -410.40578 -410.40578 -0.39625687 -0.29808478 -0.3561251 -0.53456071 -410.40578 0 665400 -410.40578 -410.40578 -0.14333146 -0.038067099 -0.40153419 0.0096069154 -410.40578 0 665500 -410.40578 -410.40578 -0.032086576 0.13033433 0.17134935 -0.39794341 -410.40578 0 665600 -410.40578 -410.40578 -0.019571835 -0.10658746 0.0080923632 0.039779589 -410.40578 0 665700 -410.40578 -410.40578 -0.0024793183 0.0054320252 0.00050755741 -0.013377538 -410.40578 0 665800 -410.40578 -410.40578 -1.4586345e-05 -5.3630711e-05 -7.3885218e-05 8.3756895e-05 -410.40578 0 665900 -410.40578 -410.40578 -5.1471462e-07 -1.4478958e-07 3.2092165e-06 -4.6085708e-06 -410.40578 0 665950 -410.40578 -410.40578 -1.4203455e-05 -9.2844434e-06 -1.9133594e-05 -1.4192328e-05 -410.40578 0 Loop time of 0.645008 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402328511 -410.405776862 -410.405776862 Force two-norm initial, final = 0.677963 2.1933e-08 Force max component initial, final = 0.632935 1.63657e-08 Final line search alpha, max atom move = 1 1.63657e-08 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52262 | 0.52262 | 0.52262 | 0.0 | 81.03 Neigh | 0.033066 | 0.033066 | 0.033066 | 0.0 | 5.13 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 3.54 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.14 Other | | 0.06537 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665950 -410.46491 -410.46491 -133.54776 -63.996108 183.53679 -520.18395 -410.46491 0 666000 -410.46655 -410.46655 34.442756 49.557131 12.988446 40.782691 -410.46655 0 666100 -410.46661 -410.46661 0.67256982 -1.6450351 3.9884355 -0.32569095 -410.46661 0 666200 -410.46661 -410.46661 0.59833745 1.5077408 1.1816553 -0.89438383 -410.46661 0 666300 -410.46661 -410.46661 0.15735898 0.231013 0.4281146 -0.18705066 -410.46661 0 666400 -410.46661 -410.46661 -0.0043768951 -0.040334327 0.047184408 -0.019980767 -410.46661 0 666500 -410.46661 -410.46661 0.0012972157 0.0041210607 -0.00020967119 -1.9742405e-05 -410.46661 0 666600 -410.46661 -410.46661 4.1097909e-06 1.8986889e-05 3.8059228e-05 -4.4716745e-05 -410.46661 0 666700 -410.46661 -410.46661 3.9104339e-06 7.0027056e-06 8.6616297e-07 3.8624332e-06 -410.46661 0 666792 -410.46661 -410.46661 -4.5705759e-09 1.2081452e-08 -3.8762484e-09 -2.1916931e-08 -410.46661 0 Loop time of 0.538178 on 1 procs for 842 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464906698 -410.466612524 -410.466612524 Force two-norm initial, final = 0.502684 2.20543e-11 Force max component initial, final = 0.444976 1.87512e-11 Final line search alpha, max atom move = 1 1.87512e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44186 | 0.44186 | 0.44186 | 0.0 | 82.10 Neigh | 0.02019 | 0.02019 | 0.02019 | 0.0 | 3.75 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 3.52 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.14 Other | | 0.0563 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666792 -410.50261 -410.50261 -109.46872 -187.67195 230.0294 -370.7636 -410.50261 0 666800 -410.50316 -410.50316 4.2101346 55.476161 -27.585295 -15.260462 -410.50316 0 666900 -410.50337 -410.50337 5.7809237 6.9249335 2.7183183 7.6995193 -410.50337 0 667000 -410.50337 -410.50337 -1.3672159 -2.7519038 -1.3901441 0.040400285 -410.50337 0 667100 -410.50337 -410.50337 0.14182197 0.22956788 -0.082327429 0.27822546 -410.50337 0 667200 -410.50337 -410.50337 -0.0099027192 0.0092455089 0.060994669 -0.099948336 -410.50337 0 667300 -410.50337 -410.50337 -0.00065427645 -0.00050065484 -0.00097614258 -0.00048603193 -410.50337 0 667400 -410.50337 -410.50337 -5.4856867e-06 1.162384e-05 -1.0617131e-05 -1.746377e-05 -410.50337 0 667500 -410.50337 -410.50337 -1.1010494e-07 -4.048505e-07 4.4521424e-07 -3.7067857e-07 -410.50337 0 667600 -410.50337 -410.50337 -4.850097e-08 -6.5765955e-08 -2.8870171e-08 -5.0866786e-08 -410.50337 0 667700 -410.50337 -410.50337 -2.103267e-09 -3.6217993e-09 -1.3111948e-09 -1.3768069e-09 -410.50337 0 667760 -410.50337 -410.50337 -3.7121893e-10 8.4939518e-10 2.3954207e-09 -4.3584726e-09 -410.50337 0 Loop time of 0.653265 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502609106 -410.503373104 -410.503373104 Force two-norm initial, final = 0.419434 4.5973e-12 Force max component initial, final = 0.317123 3.7283e-12 Final line search alpha, max atom move = 1 3.7283e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54087 | 0.54087 | 0.54087 | 0.0 | 82.79 Neigh | 0.017721 | 0.017721 | 0.017721 | 0.0 | 2.71 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 3.50 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.14 Other | | 0.07073 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667760 -410.51463 -410.51463 -35.456777 -265.38652 269.84593 -110.82973 -410.51463 0 667800 -410.51476 -410.51476 -5.1857036 -12.697499 4.4284891 -7.2881011 -410.51476 0 667900 -410.51477 -410.51477 0.69801431 2.2658887 1.8166134 -1.9884591 -410.51477 0 668000 -410.51477 -410.51477 0.54271879 0.29722893 1.0168345 0.31409289 -410.51477 0 668100 -410.51477 -410.51477 0.33583128 0.58568543 -0.30299738 0.72480578 -410.51477 0 668200 -410.51477 -410.51477 0.073653953 0.11656811 0.10056236 0.0038313955 -410.51477 0 668300 -410.51477 -410.51477 0.00054712631 0.00062216942 0.00069820213 0.00032100737 -410.51477 0 668400 -410.51477 -410.51477 6.4972684e-06 4.5710023e-06 1.4007643e-06 1.3520039e-05 -410.51477 0 668500 -410.51477 -410.51477 -9.0032818e-07 -1.1973498e-06 -3.3223763e-06 1.8187415e-06 -410.51477 0 668549 -410.51477 -410.51477 7.3927506e-08 1.4977841e-07 9.3730946e-08 -2.172684e-08 -410.51477 0 Loop time of 0.488039 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514629398 -410.514768913 -410.514768913 Force two-norm initial, final = 0.339248 1.58215e-10 Force max component initial, final = 0.230786 1.28122e-10 Final line search alpha, max atom move = 1 1.28122e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40876 | 0.40876 | 0.40876 | 0.0 | 83.75 Neigh | 0.010309 | 0.010309 | 0.010309 | 0.0 | 2.11 Comm | 0.016829 | 0.016829 | 0.016829 | 0.0 | 3.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.14 Other | | 0.05132 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668549 -410.50309 -410.50309 32.922283 -323.06524 295.55927 126.27282 -410.50309 0 668600 -410.50326 -410.50326 -0.7332695 -0.21911485 -1.5962204 -0.3844732 -410.50326 0 668700 -410.50326 -410.50326 0.025110795 -0.75153646 0.44024779 0.38662105 -410.50326 0 668800 -410.50326 -410.50326 0.0022472408 0.002257228 0.0024760117 0.0020084829 -410.50326 0 668900 -410.50326 -410.50326 2.3815235e-06 -6.4241937e-06 5.0796152e-06 8.489149e-06 -410.50326 0 668954 -410.50326 -410.50326 -1.5319634e-07 -1.8103644e-06 -1.8861837e-06 3.2369591e-06 -410.50326 0 Loop time of 0.262093 on 1 procs for 405 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503087939 -410.503260529 -410.503260529 Force two-norm initial, final = 0.39175 3.71957e-09 Force max component initial, final = 0.276295 2.76822e-09 Final line search alpha, max atom move = 1 2.76822e-09 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22107 | 0.22107 | 0.22107 | 0.0 | 84.35 Neigh | 0.0028181 | 0.0028181 | 0.0028181 | 0.0 | 1.08 Comm | 0.0090246 | 0.0090246 | 0.0090246 | 0.0 | 3.44 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.15 Other | | 0.02871 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668954 -410.47342 -410.47342 87.616282 -354.06757 303.69145 313.22496 -410.47342 0 669000 -410.47398 -410.47398 4.7754137 7.9333519 2.5812257 3.8116637 -410.47398 0 669100 -410.474 -410.474 -0.05609232 0.60843041 -1.8933946 1.1166873 -410.474 0 669200 -410.474 -410.474 1.478272 1.4360764 1.1062326 1.8925069 -410.474 0 669300 -410.474 -410.474 -0.16758381 -0.0474338 0.09030289 -0.54562053 -410.474 0 669400 -410.474 -410.474 0.00023682869 0.0070392237 0.002768506 -0.0090972437 -410.474 0 669500 -410.474 -410.474 2.8345776e-05 4.9797484e-05 -2.4429118e-05 5.9668962e-05 -410.474 0 669600 -410.474 -410.474 1.7357141e-06 2.2333632e-06 1.1255029e-06 1.8482763e-06 -410.474 0 669700 -410.474 -410.474 2.3371146e-08 2.3559744e-08 2.1273935e-08 2.5279757e-08 -410.474 0 669711 -410.474 -410.474 -3.0015405e-08 -1.6907319e-08 -6.8038937e-08 -5.0999607e-09 -410.474 0 Loop time of 0.508999 on 1 procs for 757 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473422666 -410.474002638 -410.474002638 Force two-norm initial, final = 0.488626 6.10257e-11 Force max component initial, final = 0.302816 5.81808e-11 Final line search alpha, max atom move = 1 5.81808e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42065 | 0.42065 | 0.42065 | 0.0 | 82.64 Neigh | 0.011988 | 0.011988 | 0.011988 | 0.0 | 2.36 Comm | 0.016299 | 0.016299 | 0.016299 | 0.0 | 3.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.13 Other | | 0.05923 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669711 -410.43254 -410.43254 72.821718 -366.80308 261.78639 323.48185 -410.43254 0 669800 -410.4334 -410.4334 -1.0851614 1.4917102 -2.3970417 -2.3501526 -410.4334 0 669900 -410.43341 -410.43341 0.10415031 -0.23918555 1.4905114 -0.93887488 -410.43341 0 670000 -410.43341 -410.43341 0.69931167 0.36419004 1.4311401 0.3026049 -410.43341 0 670100 -410.43341 -410.43341 -0.18753711 -0.1764717 -0.17865628 -0.20748336 -410.43341 0 670200 -410.43341 -410.43341 -0.049554598 -0.10482939 -0.043107627 -0.00072677373 -410.43341 0 670300 -410.43341 -410.43341 -9.629315e-07 8.6147115e-06 -1.5943058e-05 4.4395521e-06 -410.43341 0 670400 -410.43341 -410.43341 -2.6409636e-07 -2.2649577e-07 -1.0940161e-07 -4.5639171e-07 -410.43341 0 670500 -410.43341 -410.43341 1.0080603e-08 -8.1954019e-09 2.3892745e-08 1.4544465e-08 -410.43341 0 670515 -410.43341 -410.43341 -3.8462905e-09 -5.3716304e-09 -3.5694408e-09 -2.5978002e-09 -410.43341 0 Loop time of 0.490347 on 1 procs for 804 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432538929 -410.433410653 -410.433410653 Force two-norm initial, final = 0.487813 1.07077e-11 Force max component initial, final = 0.313729 4.5963e-12 Final line search alpha, max atom move = 1 4.5963e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40221 | 0.40221 | 0.40221 | 0.0 | 82.03 Neigh | 0.021188 | 0.021188 | 0.021188 | 0.0 | 4.32 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 3.47 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.14 Other | | 0.04909 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670515 -410.38705 -410.38705 96.957494 -342.24738 241.29041 391.82945 -410.38705 0 670600 -410.38805 -410.38805 -12.514566 -7.0209275 -22.208627 -8.3141437 -410.38805 0 670700 -410.38806 -410.38806 1.4915399 0.82592934 2.0109761 1.6377142 -410.38806 0 670800 -410.38806 -410.38806 0.60295957 0.7041791 0.87947318 0.22522642 -410.38806 0 670900 -410.38806 -410.38806 0.00053994303 0.0070835181 -0.025819697 0.020356008 -410.38806 0 671000 -410.38806 -410.38806 0.00042961657 -0.0016599235 0.0021024522 0.00084632108 -410.38806 0 671100 -410.38806 -410.38806 4.1142588e-05 3.5555569e-05 4.1088794e-05 4.6783401e-05 -410.38806 0 671200 -410.38806 -410.38806 1.3926111e-06 1.4691163e-06 1.8073877e-06 9.013292e-07 -410.38806 0 671300 -410.38806 -410.38806 1.080132e-08 3.6668425e-08 3.8828188e-09 -8.1472853e-09 -410.38806 0 671303 -410.38806 -410.38806 -8.2973062e-09 -5.4671865e-09 -1.3539442e-08 -5.8852906e-09 -410.38806 0 Loop time of 0.503661 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.387052065 -410.388057974 -410.388057974 Force two-norm initial, final = 0.507092 1.43525e-11 Force max component initial, final = 0.335166 1.15805e-11 Final line search alpha, max atom move = 1 1.15805e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41794 | 0.41794 | 0.41794 | 0.0 | 82.98 Neigh | 0.014392 | 0.014392 | 0.014392 | 0.0 | 2.86 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 3.45 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.04 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.15 Other | | 0.05301 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671303 -410.34229 -410.34229 95.820398 -301.30972 205.03851 383.73241 -410.34229 0 671400 -410.34323 -410.34323 2.0444966 3.660413 -1.0546766 3.5277534 -410.34323 0 671500 -410.34323 -410.34323 0.016498503 0.055026952 0.070932636 -0.076464078 -410.34323 0 671600 -410.34323 -410.34323 0.094187636 -0.019133738 0.1449132 0.15678345 -410.34323 0 671646 -410.34323 -410.34323 0.0083040182 0.022706262 -0.015703603 0.017909395 -410.34323 0 Loop time of 0.220335 on 1 procs for 343 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342293347 -410.343232346 -410.343232346 Force two-norm initial, final = 0.470009 3.80587e-05 Force max component initial, final = 0.328265 1.94302e-05 Final line search alpha, max atom move = 1 1.94302e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18081 | 0.18081 | 0.18081 | 0.0 | 82.06 Neigh | 0.0087109 | 0.0087109 | 0.0087109 | 0.0 | 3.95 Comm | 0.0076716 | 0.0076716 | 0.0076716 | 0.0 | 3.48 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.14 Other | | 0.02278 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671646 -410.30245 -410.30245 127.1168 -240.39587 190.42875 431.31753 -410.30245 0 671700 -410.30331 -410.30331 -9.2357393 7.8874138 -24.912486 -10.682145 -410.30331 0 671800 -410.30335 -410.30335 -0.11180881 0.29528633 -0.10668846 -0.5240243 -410.30335 0 671900 -410.30335 -410.30335 0.6051864 0.70367986 0.096802073 1.0150773 -410.30335 0 672000 -410.30335 -410.30335 -0.085368454 -0.097420645 -0.081848738 -0.07683598 -410.30335 0 672072 -410.30335 -410.30335 -0.0026821053 0.012548298 0.0012274575 -0.021822072 -410.30335 0 Loop time of 0.291336 on 1 procs for 426 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302446279 -410.303346519 -410.303346519 Force two-norm initial, final = 0.467858 2.42152e-05 Force max component initial, final = 0.369002 1.86674e-05 Final line search alpha, max atom move = 1 1.86674e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23335 | 0.23335 | 0.23335 | 0.0 | 80.10 Neigh | 0.016918 | 0.016918 | 0.016918 | 0.0 | 5.81 Comm | 0.010449 | 0.010449 | 0.010449 | 0.0 | 3.59 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.13 Other | | 0.03016 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672072 -410.27163 -410.27163 146.22702 -78.556273 153.87809 363.35923 -410.27163 0 672100 -410.27222 -410.27222 1.4566952 0.88011568 -13.660271 17.150241 -410.27222 0 672200 -410.27226 -410.27226 -0.30360737 -0.25088796 -0.69800983 0.038075679 -410.27226 0 672300 -410.27226 -410.27226 0.0030424892 -0.012030243 0.14961856 -0.12846085 -410.27226 0 672400 -410.27226 -410.27226 0.013093985 0.015365837 0.0051372871 0.018778831 -410.27226 0 672500 -410.27226 -410.27226 -4.6210886e-08 3.3297419e-07 -2.8199814e-07 -1.896087e-07 -410.27226 0 672592 -410.27226 -410.27226 -3.9516631e-09 -3.8896271e-09 -9.1372892e-09 1.171927e-09 -410.27226 0 Loop time of 0.325158 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271625686 -410.272256612 -410.272256612 Force two-norm initial, final = 0.358369 1.40184e-11 Force max component initial, final = 0.310894 7.81855e-12 Final line search alpha, max atom move = 1 7.81855e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26677 | 0.26677 | 0.26677 | 0.0 | 82.04 Neigh | 0.012579 | 0.012579 | 0.012579 | 0.0 | 3.87 Comm | 0.011377 | 0.011377 | 0.011377 | 0.0 | 3.50 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.15 Other | | 0.03387 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672592 -410.25109 -410.25109 89.440686 -62.013209 91.357096 238.97817 -410.25109 0 672600 -410.25129 -410.25129 -40.727309 -128.13447 60.17895 -54.226405 -410.25129 0 672700 -410.25136 -410.25136 -1.4100079 -0.22690756 -0.40527223 -3.5978438 -410.25136 0 672800 -410.25136 -410.25136 -0.089176767 -0.94421087 0.78050779 -0.10382722 -410.25136 0 672900 -410.25136 -410.25136 0.76126542 2.0272121 0.080768761 0.17581536 -410.25136 0 673000 -410.25136 -410.25136 0.0015119202 -0.015227968 0.014201412 0.0055623167 -410.25136 0 673100 -410.25136 -410.25136 4.2440879e-05 -0.013739591 -0.015420668 0.029287582 -410.25136 0 673200 -410.25136 -410.25136 -8.5199606e-05 -4.2653259e-05 -0.00010907 -0.00010387555 -410.25136 0 673300 -410.25136 -410.25136 1.5689013e-07 -2.2586886e-05 9.6524623e-07 2.209231e-05 -410.25136 0 673362 -410.25136 -410.25136 -3.1704462e-07 -5.627401e-07 -4.5224955e-07 6.3855799e-08 -410.25136 0 Loop time of 0.480828 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251091148 -410.251358838 -410.251358838 Force two-norm initial, final = 0.234224 6.69608e-10 Force max component initial, final = 0.204496 4.81603e-10 Final line search alpha, max atom move = 1 4.81603e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40382 | 0.40382 | 0.40382 | 0.0 | 83.98 Neigh | 0.0073099 | 0.0073099 | 0.0073099 | 0.0 | 1.52 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 3.42 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.17 Other | | 0.05229 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673362 -410.24218 -410.24218 52.160232 2.5161695 40.091308 113.87322 -410.24218 0 673400 -410.24224 -410.24224 -0.088392853 0.84944031 -2.2896638 1.1750449 -410.24224 0 673500 -410.24224 -410.24224 1.3620813 1.0064723 0.84301766 2.2367538 -410.24224 0 673600 -410.24224 -410.24224 0.96827955 0.28476813 1.2808699 1.3392006 -410.24224 0 673700 -410.24224 -410.24224 0.4557509 0.57501699 0.34015305 0.45208267 -410.24224 0 673800 -410.24224 -410.24224 0.03944307 -0.18061129 0.37958084 -0.080640339 -410.24224 0 673900 -410.24224 -410.24224 -0.0011777453 0.015247332 -0.024233893 0.0054533252 -410.24224 0 674000 -410.24224 -410.24224 -0.00073769529 -0.0071978112 0.0012577182 0.0037270071 -410.24224 0 674100 -410.24224 -410.24224 -0.00047170059 -0.00032101765 -0.00066335703 -0.00043072707 -410.24224 0 674200 -410.24224 -410.24224 9.6366211e-09 -1.6902205e-08 9.024216e-09 3.6787852e-08 -410.24224 0 674300 -410.24224 -410.24224 -9.3936285e-09 -3.2395061e-08 4.4277848e-09 -2.1360921e-10 -410.24224 0 674338 -410.24224 -410.24224 2.3908859e-10 6.8268274e-09 -6.2939131e-10 -5.4801703e-09 -410.24224 0 Loop time of 0.584569 on 1 procs for 976 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.242176406 -410.24224486 -410.24224486 Force two-norm initial, final = 0.108207 7.63611e-12 Force max component initial, final = 0.0974496 5.84249e-12 Final line search alpha, max atom move = 1 5.84249e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4952 | 0.4952 | 0.4952 | 0.0 | 84.71 Neigh | 0.0063295 | 0.0063295 | 0.0063295 | 0.0 | 1.08 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 3.43 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.14 Other | | 0.06194 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674338 -410.24434 -410.24434 -30.817757 -35.034943 -16.714651 -40.703677 -410.24434 0 674400 -410.24437 -410.24437 1.1371634 0.012590591 -0.28253808 3.6814378 -410.24437 0 674500 -410.24437 -410.24437 -0.8193116 0.23297943 -2.3379237 -0.35299051 -410.24437 0 674600 -410.24437 -410.24437 -0.69953323 -1.3272643 -0.47072633 -0.30060909 -410.24437 0 674700 -410.24437 -410.24437 0.072251068 0.043397341 -0.011598481 0.18495434 -410.24437 0 674766 -410.24437 -410.24437 0.0014465081 -0.012469165 0.0037059516 0.013102737 -410.24437 0 Loop time of 0.234437 on 1 procs for 428 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244342734 -410.244365992 -410.244365992 Force two-norm initial, final = 0.0519209 2.85512e-05 Force max component initial, final = 0.0348346 1.12133e-05 Final line search alpha, max atom move = 1 1.12133e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20024 | 0.20024 | 0.20024 | 0.0 | 85.41 Neigh | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.79 Comm | 0.0078034 | 0.0078034 | 0.0078034 | 0.0 | 3.33 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.14 Other | | 0.02415 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674766 -410.25824 -410.25824 -60.478451 45.480357 -65.882872 -161.03284 -410.25824 0 674800 -410.25838 -410.25838 -16.560605 3.7001997 -37.615492 -15.766522 -410.25838 0 674900 -410.25838 -410.25838 0.17744712 0.27377502 0.14576224 0.11280411 -410.25838 0 675000 -410.25838 -410.25838 0.0080645735 0.0068170227 0.0054132547 0.011963443 -410.25838 0 675100 -410.25838 -410.25838 2.0125412e-05 1.5784268e-05 2.6506901e-05 1.8085068e-05 -410.25838 0 675200 -410.25838 -410.25838 -8.8965062e-08 -2.1149345e-07 -1.4771652e-07 9.2314786e-08 -410.25838 0 675225 -410.25838 -410.25838 1.5507906e-08 -1.6463515e-07 1.1873858e-07 9.2420287e-08 -410.25838 0 Loop time of 0.263528 on 1 procs for 459 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258241634 -410.258382678 -410.258382678 Force two-norm initial, final = 0.161014 1.9174e-10 Force max component initial, final = 0.13781 1.4088e-10 Final line search alpha, max atom move = 1 1.4088e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21979 | 0.21979 | 0.21979 | 0.0 | 83.40 Neigh | 0.0075083 | 0.0075083 | 0.0075083 | 0.0 | 2.85 Comm | 0.0090435 | 0.0090435 | 0.0090435 | 0.0 | 3.43 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.13 Other | | 0.02676 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675225 -410.28251 -410.28251 -95.169023 107.50052 -118.7126 -274.29499 -410.28251 0 675300 -410.28291 -410.28291 3.1764706 -0.96367585 5.2952564 5.1978311 -410.28291 0 675400 -410.28292 -410.28292 1.1974411 3.3710215 1.0376576 -0.81635569 -410.28292 0 675500 -410.28292 -410.28292 -0.10292485 0.21944506 0.28357638 -0.81179599 -410.28292 0 675600 -410.28292 -410.28292 0.00043820594 -0.022371012 -0.10727154 0.13095717 -410.28292 0 675696 -410.28292 -410.28292 0.00092615807 0.00071753454 0.00048659486 0.0015743448 -410.28292 0 Loop time of 0.277081 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282509872 -410.2829185 -410.2829185 Force two-norm initial, final = 0.283182 1.5401e-06 Force max component initial, final = 0.234726 1.3473e-06 Final line search alpha, max atom move = 1 1.3473e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22328 | 0.22328 | 0.22328 | 0.0 | 80.58 Neigh | 0.016547 | 0.016547 | 0.016547 | 0.0 | 5.97 Comm | 0.0097754 | 0.0097754 | 0.0097754 | 0.0 | 3.53 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.13 Other | | 0.02705 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675696 -410.31637 -410.31637 -124.44832 160.58826 -166.12726 -367.80596 -410.31637 0 675700 -410.31659 -410.31659 -437.96767 -544.36939 -166.05486 -603.47875 -410.31659 0 675800 -410.31709 -410.31709 0.31868333 2.6230841 1.1332538 -2.8002879 -410.31709 0 675900 -410.31709 -410.31709 0.35552668 -0.2198941 -0.41382396 1.7002981 -410.31709 0 676000 -410.31709 -410.31709 0.38695292 0.38142599 0.77874753 0.00068523587 -410.31709 0 676100 -410.31709 -410.31709 0.017087482 0.015148856 0.01457641 0.021537179 -410.31709 0 676200 -410.31709 -410.31709 0.0019281366 0.0074460391 -0.01112648 0.0094648506 -410.31709 0 676300 -410.31709 -410.31709 0.00026160053 6.5702499e-05 0.00014479956 0.00057429953 -410.31709 0 676346 -410.31709 -410.31709 -4.094572e-06 -0.00070845579 -1.989647e-05 0.00071606854 -410.31709 0 Loop time of 0.367849 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316366529 -410.317092743 -410.317092743 Force two-norm initial, final = 0.386294 8.9927e-07 Force max component initial, final = 0.314723 6.12763e-07 Final line search alpha, max atom move = 1 6.12763e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30571 | 0.30571 | 0.30571 | 0.0 | 83.11 Neigh | 0.011598 | 0.011598 | 0.011598 | 0.0 | 3.15 Comm | 0.012642 | 0.012642 | 0.012642 | 0.0 | 3.44 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.15 Other | | 0.03725 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676346 -410.35645 -410.35645 -119.45194 260.6477 -202.27872 -416.7248 -410.35645 0 676400 -410.35739 -410.35739 6.2560042 1.7580347 12.25931 4.7506683 -410.35739 0 676500 -410.35741 -410.35741 0.76437008 0.56037406 0.43646451 1.2962717 -410.35741 0 676600 -410.35741 -410.35741 -0.010263666 -0.019834467 0.01761206 -0.028568592 -410.35741 0 676700 -410.35741 -410.35741 4.2000231e-06 -0.00031571361 4.4055208e-06 0.00032390816 -410.35741 0 676800 -410.35741 -410.35741 -6.5146771e-07 -2.1225245e-06 -1.824425e-06 1.9925464e-06 -410.35741 0 676900 -410.35741 -410.35741 9.9045937e-09 -1.3417986e-09 4.5126483e-08 -1.4070903e-08 -410.35741 0 676909 -410.35741 -410.35741 -1.0463032e-08 -1.3252296e-08 -5.6410517e-09 -1.2495749e-08 -410.35741 0 Loop time of 0.320427 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35645084 -410.357412151 -410.357412151 Force two-norm initial, final = 0.470294 1.68344e-11 Force max component initial, final = 0.356544 1.13349e-11 Final line search alpha, max atom move = 1 1.13349e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26278 | 0.26278 | 0.26278 | 0.0 | 82.01 Neigh | 0.01373 | 0.01373 | 0.01373 | 0.0 | 4.28 Comm | 0.011281 | 0.011281 | 0.011281 | 0.0 | 3.52 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.13 Other | | 0.03212 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676909 -410.39885 -410.39885 -80.492886 326.73298 -225.8753 -342.33634 -410.39885 0 677000 -410.4 -410.4 -2.371322 -2.4319223 -12.889583 8.2075397 -410.4 0 677100 -410.40001 -410.40001 2.2113809 2.5684109 -2.0024346 6.0681664 -410.40001 0 677200 -410.40001 -410.40001 0.17013003 -0.43177747 0.51231404 0.42985353 -410.40001 0 677300 -410.40001 -410.40001 -0.061399719 0.042754899 -0.13618526 -0.0907688 -410.40001 0 677357 -410.40001 -410.40001 0.0019170776 -0.0042465614 0.013331694 -0.0033338997 -410.40001 0 Loop time of 0.263685 on 1 procs for 448 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398851009 -410.400007887 -410.400007887 Force two-norm initial, final = 0.464561 1.84423e-05 Force max component initial, final = 0.292869 1.14051e-05 Final line search alpha, max atom move = 1 1.14051e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21072 | 0.21072 | 0.21072 | 0.0 | 79.91 Neigh | 0.01735 | 0.01735 | 0.01735 | 0.0 | 6.58 Comm | 0.0095477 | 0.0095477 | 0.0095477 | 0.0 | 3.62 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.15 Other | | 0.02558 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677357 -410.44044 -410.44044 -66.181585 363.46176 -253.75977 -308.24674 -410.44044 0 677400 -410.44141 -410.44141 8.3059742 -3.1408005 22.231581 5.8271424 -410.44141 0 677500 -410.44145 -410.44145 2.9349021 6.4795193 1.4044697 0.92071734 -410.44145 0 677600 -410.44146 -410.44146 -0.98747714 0.88197055 -0.48427691 -3.3601251 -410.44146 0 677700 -410.44146 -410.44146 -0.71581045 -0.90283333 -1.6022687 0.3576707 -410.44146 0 677800 -410.44146 -410.44146 0.038804863 0.18831631 -0.32260556 0.25070384 -410.44146 0 677900 -410.44146 -410.44146 -0.0023793559 -0.0009958772 -0.0024316728 -0.0037105176 -410.44146 0 678000 -410.44146 -410.44146 4.3309502e-05 9.3106546e-05 9.9538068e-05 -6.2716109e-05 -410.44146 0 678100 -410.44146 -410.44146 1.6372615e-07 -4.0155589e-08 3.5296363e-07 1.7837042e-07 -410.44146 0 678200 -410.44146 -410.44146 -3.1646328e-10 -3.7399581e-09 2.3563768e-10 2.5549306e-09 -410.44146 0 678286 -410.44146 -410.44146 -1.1712925e-10 -5.7739222e-09 -2.9178021e-09 8.3403366e-09 -410.44146 0 Loop time of 0.530363 on 1 procs for 929 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440436718 -410.441458944 -410.441458944 Force two-norm initial, final = 0.475804 9.09672e-12 Force max component initial, final = 0.310897 7.13498e-12 Final line search alpha, max atom move = 1 7.13498e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43733 | 0.43733 | 0.43733 | 0.0 | 82.46 Neigh | 0.020083 | 0.020083 | 0.020083 | 0.0 | 3.79 Comm | 0.018419 | 0.018419 | 0.018419 | 0.0 | 3.47 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.15 Other | | 0.05359 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678286 -410.47502 -410.47502 -51.163189 369.63877 -274.25474 -248.87361 -410.47502 0 678300 -410.47553 -410.47553 19.233805 30.170133 22.427417 5.103866 -410.47553 0 678400 -410.47559 -410.47559 1.3776442 4.7675547 3.2410394 -3.8756616 -410.47559 0 678500 -410.47559 -410.47559 0.16619374 0.29320335 0.54446023 -0.33908236 -410.47559 0 678600 -410.47559 -410.47559 0.11544233 0.12953048 -0.0030718535 0.21986835 -410.47559 0 678700 -410.47559 -410.47559 0.0017220791 0.00078466098 0.0022511459 0.0021304304 -410.47559 0 678800 -410.47559 -410.47559 -1.3074943e-06 -2.2679622e-06 -4.9336119e-07 -1.1611595e-06 -410.47559 0 678900 -410.47559 -410.47559 -1.7960151e-08 -1.2857646e-08 -2.4484917e-08 -1.6537889e-08 -410.47559 0 678915 -410.47559 -410.47559 2.7867194e-08 4.5651165e-08 4.8780335e-08 -1.0829919e-08 -410.47559 0 Loop time of 0.398598 on 1 procs for 629 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47502412 -410.475593461 -410.475593461 Force two-norm initial, final = 0.456958 5.83606e-11 Force max component initial, final = 0.316151 4.17294e-11 Final line search alpha, max atom move = 1 4.17294e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32185 | 0.32185 | 0.32185 | 0.0 | 80.75 Neigh | 0.020721 | 0.020721 | 0.020721 | 0.0 | 5.20 Comm | 0.014253 | 0.014253 | 0.014253 | 0.0 | 3.58 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.14 Other | | 0.04105 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678915 -410.49449 -410.49449 -54.936124 326.61803 -290.30245 -201.12396 -410.49449 0 679000 -410.49483 -410.49483 -1.2539856 -5.7953732 3.3629491 -1.3295328 -410.49483 0 679100 -410.49484 -410.49484 0.37071881 0.47514371 0.0078162388 0.62919648 -410.49484 0 679200 -410.49484 -410.49484 0.17857884 -0.027753741 0.20307643 0.36041383 -410.49484 0 679300 -410.49484 -410.49484 -0.016618994 -0.013960665 -0.013868974 -0.022027343 -410.49484 0 679400 -410.49484 -410.49484 -3.3985556e-05 -0.00015323264 0.00017020012 -0.00011892415 -410.49484 0 679427 -410.49484 -410.49484 1.6962479e-06 -1.2446535e-05 2.8860151e-05 -1.1324872e-05 -410.49484 0 Loop time of 0.298712 on 1 procs for 512 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494494897 -410.494839152 -410.494839152 Force two-norm initial, final = 0.41556 3.84033e-08 Force max component initial, final = 0.279343 2.46867e-08 Final line search alpha, max atom move = 1 2.46867e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24418 | 0.24418 | 0.24418 | 0.0 | 81.74 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 4.42 Comm | 0.010546 | 0.010546 | 0.010546 | 0.0 | 3.53 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.15 Other | | 0.03028 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679427 -410.49376 -410.49376 4.6170463 287.32859 -280.01548 6.5380343 -410.49376 0 679500 -410.49384 -410.49384 0.16242386 -0.070444144 -0.08142314 0.63913887 -410.49384 0 679600 -410.49384 -410.49384 -0.00017290617 -0.0089035488 -0.00022697544 0.0086118057 -410.49384 0 679700 -410.49384 -410.49384 -0.029938425 -0.030385066 -0.045610728 -0.013819481 -410.49384 0 679800 -410.49384 -410.49384 -0.0011970844 -0.0012273883 -0.0011645247 -0.0011993403 -410.49384 0 679900 -410.49384 -410.49384 -1.9289954e-08 -2.1226165e-08 -1.5341988e-07 1.1677618e-07 -410.49384 0 679985 -410.49384 -410.49384 2.3551136e-08 2.7120582e-08 2.7143682e-08 1.6389144e-08 -410.49384 0 Loop time of 0.313479 on 1 procs for 558 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493760491 -410.493840083 -410.493840083 Force two-norm initial, final = 0.343679 4.58245e-11 Force max component initial, final = 0.245722 2.32187e-11 Final line search alpha, max atom move = 1 2.32187e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26628 | 0.26628 | 0.26628 | 0.0 | 84.94 Neigh | 0.0029218 | 0.0029218 | 0.0029218 | 0.0 | 0.93 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 3.53 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.16 Other | | 0.03263 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679985 -410.46912 -410.46912 78.00684 233.33705 -260.86483 261.5483 -410.46912 0 680000 -410.46958 -410.46958 -53.714637 -50.94924 35.197397 -145.39207 -410.46958 0 680100 -410.46968 -410.46968 -0.22471625 1.9470608 -0.25144858 -2.369761 -410.46968 0 680200 -410.46969 -410.46969 -0.67176889 -1.1368201 -0.2719551 -0.60653145 -410.46969 0 680300 -410.46969 -410.46969 -0.41804283 -0.80249122 -0.19661248 -0.25502477 -410.46969 0 680400 -410.46969 -410.46969 0.020271662 0.013364655 0.009647156 0.037803174 -410.46969 0 680500 -410.46969 -410.46969 0.0066842306 0.006501991 -0.0026649264 0.016215627 -410.46969 0 680600 -410.46969 -410.46969 0.0044575002 0.0044149456 0.0055333632 0.0034241917 -410.46969 0 680700 -410.46969 -410.46969 -9.1531144e-06 2.5238556e-07 -1.6843913e-05 -1.0867816e-05 -410.46969 0 680715 -410.46969 -410.46969 1.9091232e-05 3.5371421e-06 1.9149869e-05 3.4586684e-05 -410.46969 0 Loop time of 0.42298 on 1 procs for 730 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469115876 -410.469687401 -410.469687401 Force two-norm initial, final = 0.383163 8.49918e-08 Force max component initial, final = 0.223675 2.95763e-08 Final line search alpha, max atom move = 1 2.95763e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35013 | 0.35013 | 0.35013 | 0.0 | 82.78 Neigh | 0.013398 | 0.013398 | 0.013398 | 0.0 | 3.17 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 3.52 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.15 Other | | 0.04378 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680715 -410.41966 -410.41966 192.07036 170.33114 -208.14967 614.0296 -410.41966 0 680800 -410.42132 -410.42132 -1.8151458 -14.034295 -8.6862662 17.275123 -410.42132 0 680900 -410.42134 -410.42134 1.496096 2.9972465 0.36871158 1.1223299 -410.42134 0 681000 -410.42134 -410.42134 0.71593641 -0.21523499 1.6131666 0.74987758 -410.42134 0 681100 -410.42134 -410.42134 -0.030622917 0.01330023 0.0282396 -0.13340858 -410.42134 0 681200 -410.42134 -410.42134 -0.0084467308 -0.0075536643 -0.0083439765 -0.0094425517 -410.42134 0 681300 -410.42134 -410.42134 -0.00027864324 -9.5827655e-05 0.00013731684 -0.0008774189 -410.42134 0 681400 -410.42134 -410.42134 -3.1022945e-05 0.00012243103 -5.1262941e-05 -0.00016423692 -410.42134 0 681500 -410.42134 -410.42134 1.3368791e-08 1.6019414e-08 1.196376e-08 1.2123197e-08 -410.42134 0 681554 -410.42134 -410.42134 -3.3084395e-09 -3.0964388e-09 -4.40829e-09 -2.4205898e-09 -410.42134 0 Loop time of 0.478308 on 1 procs for 839 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41965587 -410.421342988 -410.421342988 Force two-norm initial, final = 0.594859 5.34642e-12 Force max component initial, final = 0.525146 3.77142e-12 Final line search alpha, max atom move = 1 3.77142e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39434 | 0.39434 | 0.39434 | 0.0 | 82.44 Neigh | 0.017192 | 0.017192 | 0.017192 | 0.0 | 3.59 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 3.49 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.16 Other | | 0.04918 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681554 -410.34798 -410.34798 217.48506 46.82026 -165.39039 771.0253 -410.34798 0 681600 -410.3508 -410.3508 -4.1485741 -13.733567 -1.0900324 2.3778766 -410.3508 0 681700 -410.35095 -410.35095 -4.3313525 6.3318524 -13.378583 -5.9473274 -410.35095 0 681800 -410.35095 -410.35095 2.8851438 2.4679308 1.9294827 4.2580179 -410.35095 0 681900 -410.35095 -410.35095 -0.10626935 -0.60259499 0.16431905 0.11946789 -410.35095 0 682000 -410.35095 -410.35095 -0.27299148 -0.2496253 -0.32294889 -0.24640026 -410.35095 0 682100 -410.35095 -410.35095 -0.031032049 -0.039572881 -0.031536997 -0.02198627 -410.35095 0 682162 -410.35095 -410.35095 -0.0034032278 0.013705363 -0.013651934 -0.010263112 -410.35095 0 Loop time of 0.36947 on 1 procs for 608 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347977346 -410.35095385 -410.35095385 Force two-norm initial, final = 0.710973 1.93617e-05 Force max component initial, final = 0.659511 1.1726e-05 Final line search alpha, max atom move = 1 1.1726e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2993 | 0.2993 | 0.2993 | 0.0 | 81.01 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 4.93 Comm | 0.013331 | 0.013331 | 0.013331 | 0.0 | 3.61 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.14 Other | | 0.03801 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682162 -410.25979 -410.25979 296.25752 -6.3843039 -96.551239 991.70811 -410.25979 0 682200 -410.26434 -410.26434 -28.35506 -28.518361 -67.831915 11.285097 -410.26434 0 682300 -410.26455 -410.26455 5.5937988 6.5173524 17.505508 -7.2414641 -410.26455 0 682400 -410.26456 -410.26456 -0.72764036 -0.81466118 -0.9317383 -0.43652162 -410.26456 0 682500 -410.26456 -410.26456 -0.087638674 -0.052225482 -0.16372729 -0.046963254 -410.26456 0 682600 -410.26456 -410.26456 -0.0020926181 -0.014724546 -0.014474814 0.022921505 -410.26456 0 682700 -410.26456 -410.26456 -0.0023083929 0.012283139 0.0035224629 -0.022730781 -410.26456 0 682800 -410.26456 -410.26456 -0.0014871524 0.013016143 -0.039342701 0.021865101 -410.26456 0 682900 -410.26456 -410.26456 3.8839539e-05 -0.00098452044 0.00044325846 0.0006577806 -410.26456 0 683000 -410.26456 -410.26456 -1.7927191e-06 -3.0938906e-05 6.2342982e-05 -3.6782234e-05 -410.26456 0 683100 -410.26456 -410.26456 1.3875188e-08 1.5591637e-08 1.753966e-08 8.4942654e-09 -410.26456 0 683200 -410.26456 -410.26456 -2.3847087e-09 -7.7185922e-09 7.4847628e-10 -1.8401007e-10 -410.26456 0 683233 -410.26456 -410.26456 -5.8041674e-10 1.2576031e-09 -1.4739319e-09 -1.5249215e-09 -410.26456 0 Loop time of 0.704804 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.259792066 -410.264557087 -410.264557087 Force two-norm initial, final = 0.896979 2.33868e-12 Force max component initial, final = 0.848421 1.30433e-12 Final line search alpha, max atom move = 1 1.30433e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5795 | 0.5795 | 0.5795 | 0.0 | 82.22 Neigh | 0.023709 | 0.023709 | 0.023709 | 0.0 | 3.36 Comm | 0.025071 | 0.025071 | 0.025071 | 0.0 | 3.56 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.14 Other | | 0.07538 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683233 -410.16356 -410.16356 306.4733 -113.63266 -79.787848 1112.8404 -410.16356 0 683300 -410.16917 -410.16917 -4.8351506 -23.401192 4.8565718 4.0391687 -410.16917 0 683400 -410.16924 -410.16924 0.20651637 -0.26879341 0.33933712 0.54900541 -410.16924 0 683500 -410.16925 -410.16925 -3.6178692 -7.2264611 -1.1614586 -2.465688 -410.16925 0 683600 -410.16925 -410.16925 -0.22843969 -0.23134902 -0.10104916 -0.35292088 -410.16925 0 683658 -410.16925 -410.16925 1.4717739e-05 -0.0048568208 -0.0088939764 0.01379495 -410.16925 0 Loop time of 0.308387 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163563456 -410.169249114 -410.169249114 Force two-norm initial, final = 1.00782 2.29819e-05 Force max component initial, final = 0.952292 1.18019e-05 Final line search alpha, max atom move = 1 1.18019e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23883 | 0.23883 | 0.23883 | 0.0 | 77.44 Neigh | 0.026004 | 0.026004 | 0.026004 | 0.0 | 8.43 Comm | 0.011356 | 0.011356 | 0.011356 | 0.0 | 3.68 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.14 Other | | 0.0317 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683658 -410.06435 -410.06435 323.80915 -162.44549 -43.604482 1177.4774 -410.06435 0 683700 -410.07018 -410.07018 -8.6660107 -80.008875 -23.889072 77.899915 -410.07018 0 683800 -410.07052 -410.07052 5.1633414 4.4778952 6.6318708 4.3802582 -410.07052 0 683900 -410.07052 -410.07052 0.2082376 -1.6083031 1.258178 0.97483791 -410.07052 0 684000 -410.07052 -410.07052 0.03555527 0.8906815 -0.62377494 -0.16024075 -410.07052 0 684100 -410.07052 -410.07052 -0.019067094 -0.055674208 0.10520731 -0.10673439 -410.07052 0 684200 -410.07052 -410.07052 -0.0016689272 0.0018053645 0.0029575713 -0.0097697173 -410.07052 0 684256 -410.07052 -410.07052 -0.00027928229 0.0022736195 -0.0012661068 -0.0018453596 -410.07052 0 Loop time of 0.424493 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064354148 -410.070524873 -410.070524873 Force two-norm initial, final = 1.06743 2.78146e-06 Force max component initial, final = 1.00787 1.94713e-06 Final line search alpha, max atom move = 1 1.94713e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33065 | 0.33065 | 0.33065 | 0.0 | 77.89 Neigh | 0.033957 | 0.033957 | 0.033957 | 0.0 | 8.00 Comm | 0.015602 | 0.015602 | 0.015602 | 0.0 | 3.68 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.14 Other | | 0.04359 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684256 -409.96792 -409.96792 343.26682 -187.78243 -2.6411727 1220.2241 -409.96792 0 684300 -409.97424 -409.97424 -4.1973798 28.278658 -61.776799 20.906001 -409.97424 0 684400 -409.97442 -409.97442 4.5099646 10.63911 8.3418948 -5.4511111 -409.97442 0 684500 -409.97442 -409.97442 2.4905219 -2.4704119 9.989116 -0.04713848 -409.97442 0 684600 -409.97442 -409.97442 0.02265529 -0.11748675 -0.015554175 0.2010068 -409.97442 0 684700 -409.97442 -409.97442 0.0033011715 0.0038745004 0.0029779372 0.003051077 -409.97442 0 684800 -409.97442 -409.97442 0.00066014823 0.00096364633 0.00034546917 0.0006713292 -409.97442 0 684900 -409.97442 -409.97442 0.00010907872 0.00012777353 8.5663534e-05 0.00011379909 -409.97442 0 684979 -409.97442 -409.97442 3.0191291e-08 -7.0318314e-07 -6.0233465e-07 1.3960917e-06 -409.97442 0 Loop time of 0.475522 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.967922804 -409.974420887 -409.974420887 Force two-norm initial, final = 1.10399 2.32508e-09 Force max component initial, final = 1.04475 1.19508e-09 Final line search alpha, max atom move = 1 1.19508e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37873 | 0.37873 | 0.37873 | 0.0 | 79.65 Neigh | 0.02987 | 0.02987 | 0.02987 | 0.0 | 6.28 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.61 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.14 Other | | 0.04898 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684979 -409.95519 -409.95519 138.3384 55.106726 -3.2613415 363.16981 -409.95519 0 685000 -409.95558 -409.95558 1.9433097 3.9632541 0.59424627 1.2724288 -409.95558 0 685100 -409.95564 -409.95564 -0.15854499 -0.17602829 -0.57025399 0.2706473 -409.95564 0 685200 -409.95564 -409.95564 0.82490189 -0.27456255 1.5921933 1.1570749 -409.95564 0 685300 -409.95564 -409.95564 0.25054067 0.33053328 0.15793135 0.26315739 -409.95564 0 685400 -409.95564 -409.95564 9.2697642e-05 0.00072960018 -0.00094616577 0.00049465852 -409.95564 0 685500 -409.95564 -409.95564 6.7047868e-07 4.2663422e-06 -1.2527529e-06 -1.0021532e-06 -409.95564 0 685600 -409.95564 -409.95564 1.3215697e-08 -9.3266882e-08 1.0014404e-07 3.2769932e-08 -409.95564 0 685700 -409.95564 -409.95564 -1.5554263e-08 -2.2506809e-08 -1.7160321e-08 -6.9956587e-09 -409.95564 0 685800 -409.95564 -409.95564 4.6416495e-09 8.2415777e-09 6.9971214e-09 -1.3137505e-09 -409.95564 0 685890 -409.95564 -409.95564 1.3092583e-09 1.8626512e-09 7.3924943e-10 1.3258743e-09 -409.95564 0 Loop time of 0.518686 on 1 procs for 911 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.955189851 -409.955636695 -409.955636695 Force two-norm initial, final = 0.323371 2.55848e-12 Force max component initial, final = 0.311045 1.59551e-12 Final line search alpha, max atom move = 1 1.59551e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42981 | 0.42981 | 0.42981 | 0.0 | 82.87 Neigh | 0.016978 | 0.016978 | 0.016978 | 0.0 | 3.27 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.54 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.15 Other | | 0.05264 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685890 -409.86151 -409.86151 325.72438 -156.74195 5.1897329 1128.7254 -409.86151 0 685900 -409.86597 -409.86597 58.991115 -77.987935 454.73144 -199.77016 -409.86597 0 686000 -409.86696 -409.86696 -10.20784 -13.228556 -3.9865445 -13.40842 -409.86696 0 686100 -409.86696 -409.86696 0.02514849 0.32649839 2.1327656 -2.3838186 -409.86696 0 686200 -409.86696 -409.86696 1.4715619 2.0046906 1.6906927 0.71930252 -409.86696 0 686300 -409.86696 -409.86696 -0.37968002 0.20633194 -1.0221515 -0.32322049 -409.86696 0 686400 -409.86696 -409.86696 0.65936752 0.39566801 0.70035486 0.88207968 -409.86696 0 686500 -409.86696 -409.86696 0.27692206 0.37248344 0.126214 0.33206874 -409.86696 0 686600 -409.86696 -409.86696 -0.09985578 -0.12962285 -0.16298345 -0.0069610364 -409.86696 0 686700 -409.86696 -409.86696 0.00027514817 -0.0037921382 -0.005994181 0.010611764 -409.86696 0 686800 -409.86696 -409.86696 0.00024257156 0.00025938106 0.00028495112 0.00018338249 -409.86696 0 686900 -409.86696 -409.86696 2.1889023e-08 -4.5322364e-08 -7.2375889e-08 1.8336532e-07 -409.86696 0 687000 -409.86696 -409.86696 -7.6810183e-08 -5.6505873e-08 -1.2426527e-07 -4.9659405e-08 -409.86696 0 687053 -409.86696 -409.86696 4.0727994e-09 6.8753668e-09 5.4804519e-09 -1.3742051e-10 -409.86696 0 Loop time of 0.660524 on 1 procs for 1163 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.861513963 -409.866960723 -409.866960723 Force two-norm initial, final = 1.02095 9.06549e-12 Force max component initial, final = 0.966838 5.89216e-12 Final line search alpha, max atom move = 1 5.89216e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54956 | 0.54956 | 0.54956 | 0.0 | 83.20 Neigh | 0.019259 | 0.019259 | 0.019259 | 0.0 | 2.92 Comm | 0.023104 | 0.023104 | 0.023104 | 0.0 | 3.50 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.14 Other | | 0.06744 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687053 -409.78388 -409.78388 319.4128 -171.85842 94.877328 1035.2195 -409.78388 0 687100 -409.78827 -409.78827 -100.78785 -154.54524 -65.769432 -82.048889 -409.78827 0 687200 -409.78843 -409.78843 -1.3919809 -2.0932806 -1.9299828 -0.15267925 -409.78843 0 687300 -409.78843 -409.78843 -0.069805867 -0.073097353 -0.18538947 0.049069224 -409.78843 0 687400 -409.78843 -409.78843 -0.0035496119 0.0016911378 0.0077923352 -0.020132309 -409.78843 0 687452 -409.78843 -409.78843 0.0017937994 -0.0016331326 0.0043737447 0.002640786 -409.78843 0 Loop time of 0.240856 on 1 procs for 399 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783875879 -409.788427429 -409.788427429 Force two-norm initial, final = 0.942618 1.03668e-05 Force max component initial, final = 0.887016 3.74842e-06 Final line search alpha, max atom move = 1 3.74842e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18659 | 0.18659 | 0.18659 | 0.0 | 77.47 Neigh | 0.022084 | 0.022084 | 0.022084 | 0.0 | 9.17 Comm | 0.0089238 | 0.0089238 | 0.0089238 | 0.0 | 3.71 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.15 Other | | 0.02284 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687452 -409.71794 -409.71794 235.15007 -166.39711 4.9172671 866.93004 -409.71794 0 687500 -409.72102 -409.72102 14.64409 116.45844 -21.885441 -50.640726 -409.72102 0 687600 -409.72112 -409.72112 0.11096619 -0.28549247 0.084013406 0.53437763 -409.72112 0 687700 -409.72112 -409.72112 -0.30218057 0.14582699 -0.69454348 -0.35782523 -409.72112 0 687800 -409.72112 -409.72112 0.13664968 -1.106979 0.68415444 0.83277366 -409.72112 0 687900 -409.72112 -409.72112 -0.047374881 -0.11029999 -0.18393462 0.15210997 -409.72112 0 688000 -409.72112 -409.72112 0.00014796536 0.00012574104 0.00020995334 0.00010820172 -409.72112 0 688100 -409.72112 -409.72112 -1.8814039e-07 -5.2162205e-07 3.4328747e-07 -3.860866e-07 -409.72112 0 688200 -409.72112 -409.72112 2.7475125e-08 1.1253551e-07 -4.8373107e-08 1.8262977e-08 -409.72112 0 688300 -409.72112 -409.72112 1.7281294e-10 -6.5718233e-10 1.635372e-09 -4.5975083e-10 -409.72112 0 688390 -409.72112 -409.72112 2.9410628e-10 2.8026322e-09 3.1734082e-10 -2.2376542e-09 -409.72112 0 Loop time of 0.532955 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717941904 -409.721120335 -409.721120335 Force two-norm initial, final = 0.789232 3.79792e-12 Force max component initial, final = 0.743049 2.40307e-12 Final line search alpha, max atom move = 1 2.40307e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43933 | 0.43933 | 0.43933 | 0.0 | 82.43 Neigh | 0.020186 | 0.020186 | 0.020186 | 0.0 | 3.79 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 3.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.14 Other | | 0.0536 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688390 -409.66351 -409.66351 195.25297 -138.22741 9.6108385 714.37548 -409.66351 0 688400 -409.66524 -409.66524 60.662709 -37.529939 382.39285 -162.87478 -409.66524 0 688500 -409.66567 -409.66567 0.22352494 5.4936245 -6.7513878 1.9283382 -409.66567 0 688600 -409.66567 -409.66567 0.39226498 0.38756779 0.31788606 0.47134108 -409.66567 0 688700 -409.66567 -409.66567 0.12851591 0.11034433 0.21792438 0.057279017 -409.66567 0 688800 -409.66567 -409.66567 -0.024968435 -0.061368367 -0.062102115 0.048565176 -409.66567 0 688900 -409.66567 -409.66567 -0.0091989412 0.0046816243 -0.027963392 -0.0043150563 -409.66567 0 689000 -409.66567 -409.66567 -0.0093968513 -0.0096416745 -0.0089676027 -0.0095812767 -409.66567 0 689100 -409.66567 -409.66567 -1.598727e-07 -0.00042342629 -0.0010375335 0.0014604802 -409.66567 0 689200 -409.66567 -409.66567 8.236123e-08 2.8227578e-08 5.7245479e-08 1.6161063e-07 -409.66567 0 689292 -409.66567 -409.66567 -1.1879268e-09 -1.6472518e-09 -3.5170688e-10 -1.5648217e-09 -409.66567 0 Loop time of 0.538893 on 1 procs for 902 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.663510078 -409.665669031 -409.665669031 Force two-norm initial, final = 0.650301 2.40166e-12 Force max component initial, final = 0.612443 1.41266e-12 Final line search alpha, max atom move = 1 1.41266e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44587 | 0.44587 | 0.44587 | 0.0 | 82.74 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 3.21 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.46 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.15 Other | | 0.05605 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689292 -409.62147 -409.62147 129.20605 -121.55338 -25.73744 534.90897 -409.62147 0 689300 -409.62234 -409.62234 109.70751 22.316465 173.04158 133.7645 -409.62234 0 689400 -409.62267 -409.62267 0.86459092 -5.5712294 -3.3107084 11.475711 -409.62267 0 689500 -409.62269 -409.62269 -0.20860176 0.091119238 -1.1154512 0.39852666 -409.62269 0 689600 -409.62269 -409.62269 -1.1496919 -0.85553221 -0.66736796 -1.9261754 -409.62269 0 689700 -409.62269 -409.62269 0.0061951702 0.13763083 -0.15311685 0.034071533 -409.62269 0 689790 -409.62269 -409.62269 0.0032023386 0.0045108039 0.004524961 0.00057125096 -409.62269 0 Loop time of 0.298365 on 1 procs for 498 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.621465994 -409.622686586 -409.622686586 Force two-norm initial, final = 0.490456 5.5084e-06 Force max component initial, final = 0.458679 3.88067e-06 Final line search alpha, max atom move = 1 3.88067e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23588 | 0.23588 | 0.23588 | 0.0 | 79.06 Neigh | 0.022127 | 0.022127 | 0.022127 | 0.0 | 7.42 Comm | 0.010786 | 0.010786 | 0.010786 | 0.0 | 3.62 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.14 Other | | 0.02906 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689790 -409.59247 -409.59247 86.359997 -82.382357 -25.231658 366.69401 -409.59247 0 689800 -409.59293 -409.59293 21.15124 -7.2646708 170.41201 -99.693614 -409.59293 0 689900 -409.59304 -409.59304 -0.25451644 -0.21863191 -0.32265503 -0.22226238 -409.59304 0 690000 -409.59304 -409.59304 0.058290218 0.20978003 -0.19900328 0.1640939 -409.59304 0 690100 -409.59304 -409.59304 0.014830613 0.023762966 0.034095233 -0.013366361 -409.59304 0 690200 -409.59304 -409.59304 -0.050203218 -0.046055698 -0.05315579 -0.051398166 -409.59304 0 690300 -409.59304 -409.59304 -1.9978693e-05 0.00017729156 0.00010559152 -0.00034281916 -409.59304 0 690353 -409.59304 -409.59304 -3.082729e-08 2.5896046e-06 -3.3475837e-06 6.654973e-07 -409.59304 0 Loop time of 0.332244 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592467721 -409.593041702 -409.593041702 Force two-norm initial, final = 0.336211 4.13212e-09 Force max component initial, final = 0.314482 2.87123e-09 Final line search alpha, max atom move = 1 2.87123e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27391 | 0.27391 | 0.27391 | 0.0 | 82.44 Neigh | 0.012108 | 0.012108 | 0.012108 | 0.0 | 3.64 Comm | 0.011596 | 0.011596 | 0.011596 | 0.0 | 3.49 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.15 Other | | 0.03404 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690353 -409.57663 -409.57663 79.731454 16.880955 0.95159907 221.36181 -409.57663 0 690400 -409.57684 -409.57684 -3.8435915 -10.887042 3.4555504 -4.0992825 -409.57684 0 690500 -409.57685 -409.57685 -0.4170373 -0.25196986 -0.63035006 -0.36879198 -409.57685 0 690600 -409.57685 -409.57685 -0.15303694 -0.1483462 -0.47461647 0.16385186 -409.57685 0 690623 -409.57685 -409.57685 0.098804626 0.0836521 0.14085823 0.071903542 -409.57685 0 Loop time of 0.170088 on 1 procs for 270 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576630756 -409.576850941 -409.576850941 Force two-norm initial, final = 0.198658 0.000171792 Force max component initial, final = 0.189862 0.000120827 Final line search alpha, max atom move = 1 0.000120827 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13472 | 0.13472 | 0.13472 | 0.0 | 79.20 Neigh | 0.012239 | 0.012239 | 0.012239 | 0.0 | 7.20 Comm | 0.0061274 | 0.0061274 | 0.0061274 | 0.0 | 3.60 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.04 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.14 Other | | 0.0167 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690623 -409.57453 -409.57453 21.788186 25.876927 -1.3690281 40.856659 -409.57453 0 690700 -409.57455 -409.57455 0.56839829 -0.12075319 0.43700581 1.3889422 -409.57455 0 690800 -409.57455 -409.57455 0.13273429 -0.0017775306 0.20503228 0.19494811 -409.57455 0 690900 -409.57455 -409.57455 0.037157611 0.056613879 -0.012389454 0.067248407 -409.57455 0 691000 -409.57455 -409.57455 0.00013980776 0.0005751229 0.0012450818 -0.0014007814 -409.57455 0 691100 -409.57455 -409.57455 2.3739164e-07 -1.3386919e-06 2.496666e-07 1.8012002e-06 -409.57455 0 691200 -409.57455 -409.57455 -1.8661429e-08 2.6012157e-08 5.0001989e-08 -1.3199843e-07 -409.57455 0 691279 -409.57455 -409.57455 -7.3705288e-10 1.3899627e-08 -9.2667063e-09 -6.844079e-09 -409.57455 0 Loop time of 0.394231 on 1 procs for 656 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.57452895 -409.574549947 -409.574549947 Force two-norm initial, final = 0.0450879 1.60499e-11 Force max component initial, final = 0.0350459 1.19228e-11 Final line search alpha, max atom move = 1 1.19228e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33594 | 0.33594 | 0.33594 | 0.0 | 85.21 Neigh | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.48 Comm | 0.013303 | 0.013303 | 0.013303 | 0.0 | 3.37 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.14 Other | | 0.04244 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691279 -409.58521 -409.58521 -83.529171 -75.985824 -4.9307439 -169.67095 -409.58521 0 691300 -409.58533 -409.58533 5.449845 -21.533344 31.151943 6.7309358 -409.58533 0 691400 -409.58534 -409.58534 0.46661786 1.5688569 0.33107058 -0.50007387 -409.58534 0 691500 -409.58534 -409.58534 0.039594992 0.87756823 -0.83284972 0.07406646 -409.58534 0 691600 -409.58534 -409.58534 0.023706045 0.040793691 0.027494561 0.0028298831 -409.58534 0 691700 -409.58534 -409.58534 0.00010423035 0.00074240317 0.0012998755 -0.0017295876 -409.58534 0 691800 -409.58534 -409.58534 -8.2400721e-09 8.5600974e-08 -1.0344983e-07 -6.8713566e-09 -409.58534 0 691804 -409.58534 -409.58534 -6.654953e-07 -2.0799364e-06 7.2916986e-07 -6.4571932e-07 -409.58534 0 Loop time of 0.310629 on 1 procs for 525 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585206785 -409.585344318 -409.585344318 Force two-norm initial, final = 0.165572 1.97611e-09 Force max component initial, final = 0.145543 1.78409e-09 Final line search alpha, max atom move = 1 1.78409e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25983 | 0.25983 | 0.25983 | 0.0 | 83.65 Neigh | 0.007731 | 0.007731 | 0.007731 | 0.0 | 2.49 Comm | 0.010583 | 0.010583 | 0.010583 | 0.0 | 3.41 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.16 Other | | 0.03191 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691804 -409.60969 -409.60969 -59.574359 80.69106 28.878588 -288.29272 -409.60969 0 691900 -409.61006 -409.61006 -5.2680503 -7.3687813 -6.2648968 -2.1704726 -409.61006 0 692000 -409.61006 -409.61006 0.038562483 -0.33649487 0.2709857 0.18119662 -409.61006 0 692100 -409.61006 -409.61006 0.011720682 0.024027661 0.018762127 -0.0076277414 -409.61006 0 692200 -409.61006 -409.61006 -0.00057649256 0.00095316868 -0.011029799 0.0083471531 -409.61006 0 692300 -409.61006 -409.61006 -4.5573066e-05 -3.8912971e-05 0.000254456 -0.00035226222 -409.61006 0 692400 -409.61006 -409.61006 -0.00063500398 -0.0013490813 -0.00069979323 0.00014386264 -409.61006 0 692442 -409.61006 -409.61006 -9.8057011e-06 5.4911673e-05 0.00010423847 -0.00018856725 -409.61006 0 Loop time of 0.382843 on 1 procs for 638 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60968921 -409.610061663 -409.610061663 Force two-norm initial, final = 0.268116 2.90123e-07 Force max component initial, final = 0.247276 1.61747e-07 Final line search alpha, max atom move = 1 1.61747e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31367 | 0.31367 | 0.31367 | 0.0 | 81.93 Neigh | 0.016317 | 0.016317 | 0.016317 | 0.0 | 4.26 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 3.53 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.14 Other | | 0.0387 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692442 -409.6472 -409.6472 -107.19601 106.7358 21.860183 -450.18402 -409.6472 0 692500 -409.64809 -409.64809 12.313 -11.76796 38.897902 9.8090582 -409.64809 0 692600 -409.64813 -409.64813 -3.2998803 -6.5873764 -0.16454572 -3.1477187 -409.64813 0 692700 -409.64813 -409.64813 0.066642409 -0.090622061 0.064367911 0.22618138 -409.64813 0 692800 -409.64813 -409.64813 0.0026494433 0.034834371 0.0098775287 -0.03676357 -409.64813 0 692865 -409.64813 -409.64813 -0.00018607798 0.0018231961 -0.0012955563 -0.0010858737 -409.64813 0 Loop time of 0.262025 on 1 procs for 423 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.647200813 -409.648127278 -409.648127278 Force two-norm initial, final = 0.413516 6.36776e-06 Force max component initial, final = 0.386104 1.56336e-06 Final line search alpha, max atom move = 1 1.56336e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20294 | 0.20294 | 0.20294 | 0.0 | 77.45 Neigh | 0.024022 | 0.024022 | 0.024022 | 0.0 | 9.17 Comm | 0.0097928 | 0.0097928 | 0.0097928 | 0.0 | 3.74 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.13 Other | | 0.02486 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692865 -409.69716 -409.69716 -169.76497 120.37135 -14.927444 -614.73882 -409.69716 0 692900 -409.6988 -409.6988 -4.9493778 3.9413704 -3.2398849 -15.549619 -409.6988 0 693000 -409.6989 -409.6989 -0.041333233 1.0950914 -1.4996463 0.28055516 -409.6989 0 693100 -409.6989 -409.6989 -0.13140531 -0.14623752 -0.13116297 -0.11681545 -409.6989 0 693183 -409.6989 -409.6989 -0.0010790819 -0.010548508 0.013483145 -0.0061718827 -409.6989 0 Loop time of 0.203467 on 1 procs for 318 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.697164546 -409.698898142 -409.698898142 Force two-norm initial, final = 0.55971 3.32546e-05 Force max component initial, final = 0.527168 1.15606e-05 Final line search alpha, max atom move = 1 1.15606e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15277 | 0.15277 | 0.15277 | 0.0 | 75.08 Neigh | 0.024097 | 0.024097 | 0.024097 | 0.0 | 11.84 Comm | 0.0077713 | 0.0077713 | 0.0077713 | 0.0 | 3.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.13 Other | | 0.01853 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693183 -409.75905 -409.75905 -205.91338 145.66992 -11.786661 -751.62339 -409.75905 0 693200 -409.76136 -409.76136 8.1269114 5.1855356 11.380832 7.8143669 -409.76136 0 693300 -409.76167 -409.76167 7.1384514 5.0375057 30.305515 -13.927666 -409.76167 0 693400 -409.76168 -409.76168 0.3905088 -0.3007743 2.296211 -0.82391034 -409.76168 0 693500 -409.76168 -409.76168 0.49178724 0.1373753 0.11491056 1.2230759 -409.76168 0 693600 -409.76168 -409.76168 -0.0066074528 0.0046694101 -0.039211249 0.01471948 -409.76168 0 693700 -409.76168 -409.76168 0.064601816 0.011481728 0.11288363 0.069440089 -409.76168 0 693800 -409.76168 -409.76168 0.0013605763 -0.0065843495 0.019401676 -0.0087355978 -409.76168 0 693900 -409.76168 -409.76168 2.3350239e-07 -0.00013594166 0.00012819734 8.4448252e-06 -409.76168 0 693912 -409.76168 -409.76168 1.6075643e-06 8.9169128e-05 -8.2160502e-05 -2.1859333e-06 -409.76168 0 Loop time of 0.436815 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.759048571 -409.761681636 -409.761681636 Force two-norm initial, final = 0.684211 2.48006e-07 Force max component initial, final = 0.644429 7.64244e-08 Final line search alpha, max atom move = 1 7.64244e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35416 | 0.35416 | 0.35416 | 0.0 | 81.08 Neigh | 0.022941 | 0.022941 | 0.022941 | 0.0 | 5.25 Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 3.51 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.04366 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693912 -409.83204 -409.83204 -254.76491 158.66197 -40.06349 -882.89322 -409.83204 0 694000 -409.83574 -409.83574 19.937452 17.656061 14.475926 27.680369 -409.83574 0 694100 -409.83579 -409.83579 -0.22890623 -0.051387812 -0.68249362 0.047162727 -409.83579 0 694200 -409.83579 -409.83579 -0.19647737 0.12069751 -0.49907541 -0.2110542 -409.83579 0 694300 -409.83579 -409.83579 0.45167067 0.70768863 -1.3862458 2.0335691 -409.83579 0 694400 -409.83579 -409.83579 -0.14357545 -0.089315919 -0.16446222 -0.17694821 -409.83579 0 694500 -409.83579 -409.83579 -0.035710954 -0.035562157 -0.049406643 -0.022164063 -409.83579 0 Loop time of 0.385506 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832044756 -409.835790207 -409.835790207 Force two-norm initial, final = 0.802905 5.89328e-05 Force max component initial, final = 0.756803 4.23415e-05 Final line search alpha, max atom move = 1 4.23415e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29849 | 0.29849 | 0.29849 | 0.0 | 77.43 Neigh | 0.034669 | 0.034669 | 0.034669 | 0.0 | 8.99 Comm | 0.014228 | 0.014228 | 0.014228 | 0.0 | 3.69 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.13 Other | | 0.03752 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694500 -409.9163 -409.9163 -333.78903 138.81219 -43.740454 -1096.4388 -409.9163 0 694600 -409.92157 -409.92157 10.437482 36.774622 -3.9054245 -1.5567522 -409.92157 0 694700 -409.92161 -409.92161 5.7538392 2.9939496 8.1737277 6.0938405 -409.92161 0 694800 -409.92162 -409.92162 -1.1521726 -2.1199121 -0.68439601 -0.65220979 -409.92162 0 694900 -409.92162 -409.92162 -1.1792928 0.6064944 -1.3798741 -2.7644988 -409.92162 0 695000 -409.92162 -409.92162 -0.17239145 -0.28862901 -0.025719508 -0.20282583 -409.92162 0 695100 -409.92162 -409.92162 -0.35672002 -0.83428486 -0.40314749 0.1672723 -409.92162 0 695200 -409.92162 -409.92162 -0.37925228 -0.89614428 -0.22253042 -0.019082152 -409.92162 0 695300 -409.92162 -409.92162 0.018545646 0.031569464 -0.0080857129 0.032153186 -409.92162 0 695373 -409.92162 -409.92162 -1.057258e-05 0.00036745467 -0.00014742058 -0.00025175183 -409.92162 0 Loop time of 0.535434 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916297142 -409.921618672 -409.921618672 Force two-norm initial, final = 0.984419 5.30183e-07 Force max component initial, final = 0.939588 3.14719e-07 Final line search alpha, max atom move = 1 3.14719e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.425 | 0.425 | 0.425 | 0.0 | 79.37 Neigh | 0.038923 | 0.038923 | 0.038923 | 0.0 | 7.27 Comm | 0.01915 | 0.01915 | 0.01915 | 0.0 | 3.58 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.14 Other | | 0.05151 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 122 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695373 -410.01209 -410.01209 -366.73645 93.169438 -3.8408392 -1189.5379 -410.01209 0 695400 -410.01794 -410.01794 -78.657235 -85.421793 -127.18922 -23.360689 -410.01794 0 695500 -410.01841 -410.01841 -6.7085686 -2.6518025 -3.9342461 -13.539657 -410.01841 0 695600 -410.01842 -410.01842 1.5735188 2.6894665 -0.29085596 2.321946 -410.01842 0 695700 -410.01842 -410.01842 1.0779863 1.7583746 0.53717415 0.9384102 -410.01842 0 695800 -410.01842 -410.01842 -0.25430027 -0.5595552 -0.24236718 0.039021557 -410.01842 0 695900 -410.01842 -410.01842 -0.67555706 -0.40711513 -0.91632924 -0.70322679 -410.01842 0 696000 -410.01842 -410.01842 -0.49884456 -0.59744219 -0.498581 -0.40051048 -410.01842 0 696100 -410.01842 -410.01842 -0.19378962 -0.019008387 -0.38761626 -0.1747442 -410.01842 0 696200 -410.01842 -410.01842 0.24397133 0.6151375 -0.1271809 0.24395739 -410.01842 0 696300 -410.01842 -410.01842 -0.019072809 -0.047577632 0.0057579215 -0.015398718 -410.01842 0 696400 -410.01842 -410.01842 -0.0018673871 0.008493459 -0.0096835696 -0.0044120508 -410.01842 0 696500 -410.01842 -410.01842 -0.00038481809 -0.00045322783 -0.00027628044 -0.000424946 -410.01842 0 696600 -410.01842 -410.01842 -2.0567248e-05 -1.3383533e-05 -1.6443273e-05 -3.1874937e-05 -410.01842 0 696700 -410.01842 -410.01842 1.955427e-08 4.5277273e-08 2.8410042e-09 1.0544534e-08 -410.01842 0 696800 -410.01842 -410.01842 2.0721903e-09 1.4521567e-09 2.5234778e-09 2.2409364e-09 -410.01842 0 696864 -410.01842 -410.01842 1.0862808e-09 8.0252661e-11 1.706779e-09 1.4718106e-09 -410.01842 0 Loop time of 0.880922 on 1 procs for 1491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012094314 -410.01841749 -410.01841749 Force two-norm initial, final = 1.06293 2.63167e-12 Force max component initial, final = 1.01901 1.46159e-12 Final line search alpha, max atom move = 1 1.46159e-12 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73201 | 0.73201 | 0.73201 | 0.0 | 83.10 Neigh | 0.02784 | 0.02784 | 0.02784 | 0.0 | 3.16 Comm | 0.030025 | 0.030025 | 0.030025 | 0.0 | 3.41 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.03 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.14 Other | | 0.08956 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696864 -410.11467 -410.11467 -307.65869 149.35992 36.401621 -1108.7376 -410.11467 0 696900 -410.12036 -410.12036 -122.87803 -93.610999 -142.16114 -132.86197 -410.12036 0 697000 -410.12078 -410.12078 0.092562724 -14.271101 6.3681896 8.1805991 -410.12078 0 697100 -410.12078 -410.12078 -1.0559208 -0.15981373 -3.5156345 0.50768593 -410.12078 0 697200 -410.12078 -410.12078 -0.028237235 -0.023425707 0.025135191 -0.086421189 -410.12078 0 697300 -410.12078 -410.12078 0.0079908089 0.006005221 0.020188931 -0.0022217251 -410.12078 0 697400 -410.12078 -410.12078 3.5662702e-05 1.0514255e-05 0.00011928759 -2.2813736e-05 -410.12078 0 697500 -410.12078 -410.12078 6.5879713e-07 -6.9300892e-06 2.3784945e-06 6.527986e-06 -410.12078 0 697600 -410.12078 -410.12078 1.9999658e-07 2.6518315e-07 1.0866086e-07 2.2614572e-07 -410.12078 0 697698 -410.12078 -410.12078 -3.2135084e-09 -3.5160029e-09 2.8105944e-10 -6.4055817e-09 -410.12078 0 Loop time of 0.530275 on 1 procs for 834 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.11467218 -410.120783418 -410.120783418 Force two-norm initial, final = 1.00267 6.60179e-12 Force max component initial, final = 0.949446 5.48652e-12 Final line search alpha, max atom move = 1 5.48652e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43087 | 0.43087 | 0.43087 | 0.0 | 81.25 Neigh | 0.026384 | 0.026384 | 0.026384 | 0.0 | 4.98 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 3.49 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.14 Other | | 0.05369 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697698 -410.21732 -410.21732 -260.07032 145.47063 68.267605 -993.9492 -410.21732 0 697700 -410.21766 -410.21766 -125.43599 -199.53584 -207.03053 30.2584 -410.21766 0 697800 -410.22327 -410.22327 -9.6024482 -18.39896 -6.8501873 -3.5581974 -410.22327 0 697900 -410.2233 -410.2233 0.22452311 0.041704519 0.044543578 0.58732122 -410.2233 0 698000 -410.2233 -410.2233 0.11849582 0.64745558 0.76379468 -1.0557628 -410.2233 0 698100 -410.2233 -410.2233 -0.0063326244 -0.0055762517 -0.006896857 -0.0065247647 -410.2233 0 698200 -410.2233 -410.2233 -1.5207379e-05 -0.00011191788 4.8435522e-05 1.7860221e-05 -410.2233 0 698300 -410.2233 -410.2233 -8.3703432e-07 -4.5209757e-07 -1.2168175e-06 -8.4218791e-07 -410.2233 0 698400 -410.2233 -410.2233 -2.354983e-08 -1.2590439e-08 -3.4254772e-08 -2.380428e-08 -410.2233 0 698443 -410.2233 -410.2233 -9.2995675e-10 -3.0754782e-10 -2.1742719e-09 -3.080505e-10 -410.2233 0 Loop time of 0.461826 on 1 procs for 745 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217317247 -410.223304582 -410.223304582 Force two-norm initial, final = 0.908412 3.23922e-12 Force max component initial, final = 0.850889 1.86076e-12 Final line search alpha, max atom move = 1 1.86076e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37473 | 0.37473 | 0.37473 | 0.0 | 81.14 Neigh | 0.024019 | 0.024019 | 0.024019 | 0.0 | 5.20 Comm | 0.016276 | 0.016276 | 0.016276 | 0.0 | 3.52 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.14 Other | | 0.04601 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698443 -410.31601 -410.31601 -286.91337 24.267967 63.620689 -948.62878 -410.31601 0 698500 -410.32107 -410.32107 -12.647958 -37.645294 24.277573 -24.576153 -410.32107 0 698600 -410.32115 -410.32115 -5.4279104 -4.555364 -6.9050915 -4.8232758 -410.32115 0 698700 -410.32116 -410.32116 -2.5181976 -3.6041408 -1.9122424 -2.0382098 -410.32116 0 698800 -410.32116 -410.32116 -0.40906258 -1.4208972 2.7873413 -2.5936318 -410.32116 0 698900 -410.32116 -410.32116 -0.1043639 -0.1111869 -0.13549918 -0.066405607 -410.32116 0 699000 -410.32116 -410.32116 -0.011580534 -0.0010786842 -0.015568512 -0.018094405 -410.32116 0 699100 -410.32116 -410.32116 -5.982732e-05 0.00039364022 0.00016130278 -0.00073442496 -410.32116 0 699200 -410.32116 -410.32116 -8.1733372e-06 -8.8532777e-06 -8.3272702e-06 -7.3394635e-06 -410.32116 0 699250 -410.32116 -410.32116 9.3886548e-08 1.8571751e-07 2.5365755e-08 7.0576375e-08 -410.32116 0 Loop time of 0.541159 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316012754 -410.321162928 -410.321162928 Force two-norm initial, final = 0.860113 1.72625e-10 Force max component initial, final = 0.811857 1.58873e-10 Final line search alpha, max atom move = 1 1.58873e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4459 | 0.4459 | 0.4459 | 0.0 | 82.40 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.30 Comm | 0.018821 | 0.018821 | 0.018821 | 0.0 | 3.48 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.14 Other | | 0.05768 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699250 -410.40371 -410.40371 -208.92684 12.499654 149.54646 -788.82664 -410.40371 0 699300 -410.40746 -410.40746 15.807873 9.2617258 -55.361255 93.523148 -410.40746 0 699400 -410.40761 -410.40761 -0.92353574 -1.1078182 -0.84365763 -0.8191314 -410.40761 0 699500 -410.40761 -410.40761 0.08678361 -0.19179086 0.41623866 0.035903029 -410.40761 0 699600 -410.40761 -410.40761 0.21530944 -0.016800544 0.12635681 0.53637204 -410.40761 0 699700 -410.40761 -410.40761 0.057510429 0.075458718 -0.31605795 0.41313052 -410.40761 0 699800 -410.40761 -410.40761 9.9075336e-05 -0.0031949568 -0.00086901641 0.0043611992 -410.40761 0 699880 -410.40761 -410.40761 0.0022241718 -0.013983473 0.0082102681 0.01244572 -410.40761 0 Loop time of 0.408237 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403706002 -410.407614489 -410.407614489 Force two-norm initial, final = 0.726453 1.77798e-05 Force max component initial, final = 0.674921 1.19602e-05 Final line search alpha, max atom move = 1 1.19602e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32459 | 0.32459 | 0.32459 | 0.0 | 79.51 Neigh | 0.028034 | 0.028034 | 0.028034 | 0.0 | 6.87 Comm | 0.014729 | 0.014729 | 0.014729 | 0.0 | 3.61 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.14 Other | | 0.04021 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699880 -410.47329 -410.47329 -154.60112 -71.931942 201.2456 -593.11701 -410.47329 0 699900 -410.47526 -410.47526 86.893502 19.23603 156.90384 84.540634 -410.47526 0 700000 -410.47545 -410.47545 -7.1000755 -0.2833728 -7.6731282 -13.343726 -410.47545 0 700100 -410.47546 -410.47546 0.75192255 1.1102425 0.45162736 0.69389776 -410.47546 0 700200 -410.47546 -410.47546 0.066756924 0.1321456 -0.12188515 0.19001033 -410.47546 0 700300 -410.47546 -410.47546 -0.0019469193 -0.013317349 -0.0066679271 0.014144518 -410.47546 0 700335 -410.47546 -410.47546 -0.0014189758 -0.0059090853 -0.0048862125 0.0065383705 -410.47546 0 Loop time of 0.294131 on 1 procs for 455 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473288837 -410.475457272 -410.475457272 Force two-norm initial, final = 0.569816 8.69226e-06 Force max component initial, final = 0.507362 5.59406e-06 Final line search alpha, max atom move = 1 5.59406e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23217 | 0.23217 | 0.23217 | 0.0 | 78.94 Neigh | 0.02204 | 0.02204 | 0.02204 | 0.0 | 7.49 Comm | 0.010503 | 0.010503 | 0.010503 | 0.0 | 3.57 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.13 Other | | 0.02896 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700335 -410.51869 -410.51869 -130.72914 -195.95192 250.24681 -446.48231 -410.51869 0 700400 -410.51977 -410.51977 -16.763184 -61.626255 19.638857 -8.3021542 -410.51977 0 700500 -410.51978 -410.51978 5.6307934 3.9729995 3.2176853 9.7016954 -410.51978 0 700600 -410.51978 -410.51978 -0.91891866 -2.7828114 1.3536816 -1.3276262 -410.51978 0 700700 -410.51979 -410.51979 -0.13441082 -0.22416465 -0.48665808 0.30759027 -410.51979 0 700800 -410.51979 -410.51979 -0.030579239 0.0070035406 -0.042960152 -0.055781106 -410.51979 0 700900 -410.51979 -410.51979 -0.030688675 -0.04968343 -0.055304617 0.01292202 -410.51979 0 701000 -410.51979 -410.51979 -0.1419869 -0.18371201 -0.1397545 -0.10249419 -410.51979 0 701100 -410.51979 -410.51979 -5.797681e-05 -0.00021023034 -4.1356506e-05 7.7656418e-05 -410.51979 0 701200 -410.51979 -410.51979 -5.7071461e-07 -3.1960579e-07 -2.3087685e-07 -1.1616612e-06 -410.51979 0 701300 -410.51979 -410.51979 -2.6613804e-09 -6.9384982e-09 -9.3199584e-09 8.2743155e-09 -410.51979 0 701400 -410.51979 -410.51979 -4.6225553e-10 -1.952373e-10 4.9914802e-11 -1.2414441e-09 -410.51979 0 701407 -410.51979 -410.51979 -8.0136029e-10 -3.7365756e-09 4.6263686e-10 8.6985791e-10 -410.51979 0 Loop time of 0.708726 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518688833 -410.519785339 -410.519785339 Force two-norm initial, final = 0.485187 3.50165e-12 Force max component initial, final = 0.381879 3.1959e-12 Final line search alpha, max atom move = 1 3.1959e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5874 | 0.5874 | 0.5874 | 0.0 | 82.88 Neigh | 0.020095 | 0.020095 | 0.020095 | 0.0 | 2.84 Comm | 0.024475 | 0.024475 | 0.024475 | 0.0 | 3.45 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.15 Other | | 0.07553 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701407 -410.53838 -410.53838 -56.811912 -275.47912 292.47324 -187.42986 -410.53838 0 701500 -410.53864 -410.53864 4.0839359 6.0998731 -7.0325228 13.184457 -410.53864 0 701600 -410.53865 -410.53865 -0.95762519 -0.21510492 -0.42093032 -2.2368403 -410.53865 0 701700 -410.53865 -410.53865 -0.24612194 -0.47018579 -0.020525843 -0.24765417 -410.53865 0 701800 -410.53865 -410.53865 0.0021031076 0.069786997 -0.046609274 -0.016868399 -410.53865 0 701900 -410.53865 -410.53865 1.7731941e-06 5.7393111e-06 2.6778991e-06 -3.0976279e-06 -410.53865 0 701996 -410.53865 -410.53865 1.6245453e-07 1.4941041e-07 9.7291384e-08 2.4066179e-07 -410.53865 0 Loop time of 0.347285 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538380274 -410.538645353 -410.538645353 Force two-norm initial, final = 0.38324 6.75068e-10 Force max component initial, final = 0.250129 2.05829e-10 Final line search alpha, max atom move = 1 2.05829e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29086 | 0.29086 | 0.29086 | 0.0 | 83.75 Neigh | 0.0085199 | 0.0085199 | 0.0085199 | 0.0 | 2.45 Comm | 0.011763 | 0.011763 | 0.011763 | 0.0 | 3.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.17 Other | | 0.03549 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701996 -410.53379 -410.53379 13.045924 -335.02026 320.12078 54.03725 -410.53379 0 702000 -410.53388 -410.53388 2.8020213 -38.647922 109.44836 -62.394376 -410.53388 0 702100 -410.5339 -410.5339 -1.1531001 -0.17455426 -2.4948654 -0.78988046 -410.5339 0 702200 -410.5339 -410.5339 -0.62033257 -1.0967318 -1.043719 0.27945315 -410.5339 0 702300 -410.5339 -410.5339 -0.69943519 -1.2937082 0.58774945 -1.3923469 -410.5339 0 702400 -410.5339 -410.5339 -0.2336508 -0.081808907 -0.95847492 0.33933143 -410.5339 0 702500 -410.5339 -410.5339 -0.057145101 -0.060708399 -0.067551875 -0.043175028 -410.5339 0 702600 -410.5339 -410.5339 -0.046997597 -0.12987596 -0.049296724 0.038179889 -410.5339 0 702700 -410.5339 -410.5339 0.00011021706 -0.016961826 0.015280745 0.0020117318 -410.5339 0 702725 -410.5339 -410.5339 -0.0012976962 0.00080982178 -0.0040509314 -0.00065197903 -410.5339 0 Loop time of 0.421263 on 1 procs for 729 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.5337901 -410.533904979 -410.533904979 Force two-norm initial, final = 0.399652 3.66402e-06 Force max component initial, final = 0.286503 3.46338e-06 Final line search alpha, max atom move = 1 3.46338e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36051 | 0.36051 | 0.36051 | 0.0 | 85.58 Neigh | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 0.45 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 3.35 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.15 Other | | 0.04397 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702725 -410.50992 -410.50992 70.410058 -367.37866 329.18348 249.42535 -410.50992 0 702800 -410.51033 -410.51033 -7.7094376 0.20922372 -11.531149 -11.806387 -410.51033 0 702900 -410.51033 -410.51033 0.11355356 0.15293017 0.22084254 -0.033112035 -410.51033 0 703000 -410.51033 -410.51033 0.13535713 0.2258991 0.029042022 0.15113027 -410.51033 0 703100 -410.51033 -410.51033 -0.0790377 -0.10491736 -0.052782579 -0.079413155 -410.51033 0 703200 -410.51033 -410.51033 -0.00088419329 0.00043373816 0.0081797338 -0.011266052 -410.51033 0 703300 -410.51033 -410.51033 6.6646452e-07 2.4084711e-05 4.4600443e-05 -6.668576e-05 -410.51033 0 703326 -410.51033 -410.51033 1.5717107e-05 0.00015591593 -2.6287114e-05 -8.2477499e-05 -410.51033 0 Loop time of 0.352317 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50991706 -410.510330989 -410.510330989 Force two-norm initial, final = 0.478052 1.59763e-07 Force max component initial, final = 0.314179 1.33389e-07 Final line search alpha, max atom move = 1 1.33389e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29591 | 0.29591 | 0.29591 | 0.0 | 83.99 Neigh | 0.0076671 | 0.0076671 | 0.0076671 | 0.0 | 2.18 Comm | 0.011846 | 0.011846 | 0.011846 | 0.0 | 3.36 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.14 Other | | 0.03631 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703326 -410.4734 -410.4734 110.09473 -370.83875 319.24063 381.88231 -410.4734 0 703400 -410.4742 -410.4742 -9.7677791 -12.277169 -41.684988 24.658819 -410.4742 0 703500 -410.47421 -410.47421 -1.0945893 -1.262307 -0.93798913 -1.0834717 -410.47421 0 703600 -410.47421 -410.47421 0.76951136 0.3924463 0.88129417 1.0347936 -410.47421 0 703700 -410.47421 -410.47421 -0.00020349904 0.0032924403 -0.0041263009 0.00022336345 -410.47421 0 703702 -410.47421 -410.47421 -0.016639691 -0.02144413 -0.011422281 -0.017052661 -410.47421 0 Loop time of 0.23781 on 1 procs for 376 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473402196 -410.474210477 -410.474210477 Force two-norm initial, final = 0.541476 2.5757e-05 Force max component initial, final = 0.326599 1.83473e-05 Final line search alpha, max atom move = 1 1.83473e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18773 | 0.18773 | 0.18773 | 0.0 | 78.94 Neigh | 0.018134 | 0.018134 | 0.018134 | 0.0 | 7.63 Comm | 0.0085289 | 0.0085289 | 0.0085289 | 0.0 | 3.59 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.03 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.13 Other | | 0.02304 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703702 -410.43101 -410.43101 84.794751 -355.73286 262.40543 347.71169 -410.43101 0 703800 -410.43197 -410.43197 -4.1811411 -4.8684797 -4.9675972 -2.7073465 -410.43197 0 703900 -410.43197 -410.43197 0.42250585 -0.41643219 -0.15096351 1.8349133 -410.43197 0 704000 -410.43197 -410.43197 -0.019255631 -0.10289941 -0.69200929 0.73714181 -410.43197 0 704100 -410.43197 -410.43197 0.26285447 0.22229421 0.38798628 0.17828293 -410.43197 0 704200 -410.43197 -410.43197 0.0017044628 0.010004871 -0.0042498539 -0.00064162866 -410.43197 0 704300 -410.43197 -410.43197 7.3279195e-05 0.00016396757 3.4318277e-05 2.1551738e-05 -410.43197 0 704400 -410.43197 -410.43197 9.2500106e-05 5.6944195e-05 0.00012555948 9.4996647e-05 -410.43197 0 704500 -410.43197 -410.43197 -1.5459222e-07 -2.0451095e-07 -9.7326669e-08 -1.6193905e-07 -410.43197 0 704593 -410.43197 -410.43197 -2.5094144e-09 -3.175681e-09 -1.9109393e-09 -2.4416228e-09 -410.43197 0 Loop time of 0.522329 on 1 procs for 891 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431005051 -410.431970251 -410.431970251 Force two-norm initial, final = 0.4951 4.36782e-12 Force max component initial, final = 0.304261 2.71727e-12 Final line search alpha, max atom move = 1 2.71727e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43176 | 0.43176 | 0.43176 | 0.0 | 82.66 Neigh | 0.019697 | 0.019697 | 0.019697 | 0.0 | 3.77 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 3.44 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.15 Other | | 0.05205 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704593 -410.38856 -410.38856 89.662252 -310.91886 224.41096 355.49466 -410.38856 0 704600 -410.38921 -410.38921 -10.822994 11.121808 -20.768092 -22.822698 -410.38921 0 704700 -410.3894 -410.3894 0.76019528 6.8456136 -2.7092017 -1.8558261 -410.3894 0 704800 -410.3894 -410.3894 -4.0317893 -1.8412788 -3.8987559 -6.3553331 -410.3894 0 704900 -410.3894 -410.3894 -0.12015549 -0.35686076 -0.14445909 0.14085337 -410.3894 0 705000 -410.3894 -410.3894 -0.0050714278 -0.013838113 -0.0081657567 0.0067895865 -410.3894 0 705041 -410.3894 -410.3894 0.010863559 0.0054412088 0.013115138 0.014034331 -410.3894 0 Loop time of 0.265428 on 1 procs for 448 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388564995 -410.3894039 -410.3894039 Force two-norm initial, final = 0.462558 1.78772e-05 Force max component initial, final = 0.304087 1.20036e-05 Final line search alpha, max atom move = 1 1.20036e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21602 | 0.21602 | 0.21602 | 0.0 | 81.38 Neigh | 0.013995 | 0.013995 | 0.013995 | 0.0 | 5.27 Comm | 0.0094473 | 0.0094473 | 0.0094473 | 0.0 | 3.56 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.14 Other | | 0.02552 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705041 -410.35024 -410.35024 76.345848 -253.5076 176.06119 306.48395 -410.35024 0 705100 -410.35089 -410.35089 2.0709319 0.76210496 1.7749447 3.675746 -410.35089 0 705200 -410.3509 -410.3509 0.39375207 -2.6353584 1.0285541 2.7880606 -410.3509 0 705300 -410.3509 -410.3509 -0.21055807 -0.29053539 -0.38912768 0.047988845 -410.3509 0 705400 -410.3509 -410.3509 -0.15143115 -0.17280326 -0.12831407 -0.15317611 -410.3509 0 705500 -410.3509 -410.3509 -0.0012187698 -0.0026036342 -0.0039508173 0.0028981422 -410.3509 0 705600 -410.3509 -410.3509 -8.356821e-06 -2.124814e-05 -6.0794863e-06 2.2571635e-06 -410.3509 0 705692 -410.3509 -410.3509 -4.0372033e-08 6.1087597e-07 -9.8675291e-07 2.5476084e-07 -410.3509 0 Loop time of 0.378248 on 1 procs for 651 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350235864 -410.350901027 -410.350901027 Force two-norm initial, final = 0.386563 1.03141e-09 Force max component initial, final = 0.262181 8.44098e-10 Final line search alpha, max atom move = 1 8.44098e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31702 | 0.31702 | 0.31702 | 0.0 | 83.81 Neigh | 0.0095551 | 0.0095551 | 0.0095551 | 0.0 | 2.53 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 3.39 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.14 Other | | 0.03822 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705692 -410.31997 -410.31997 127.64379 -90.118585 155.81998 317.22999 -410.31997 0 705700 -410.32036 -410.32036 -20.50302 10.089819 -29.135536 -42.463343 -410.32036 0 705800 -410.32051 -410.32051 7.9187173 7.1666146 8.1692769 8.4202605 -410.32051 0 705900 -410.32051 -410.32051 1.103361 0.71951982 1.0618918 1.5286713 -410.32051 0 706000 -410.32051 -410.32051 -0.81870591 -0.65715789 -0.57144386 -1.227516 -410.32051 0 706100 -410.32051 -410.32051 -0.0035350248 -0.0032957584 0.0011581402 -0.0084674562 -410.32051 0 706200 -410.32051 -410.32051 2.3584277e-06 3.3391031e-05 -1.108937e-05 -1.5226378e-05 -410.32051 0 706300 -410.32051 -410.32051 4.6937875e-07 1.3643447e-06 3.1258915e-07 -2.6879763e-07 -410.32051 0 706400 -410.32051 -410.32051 1.727115e-08 -7.3629113e-09 2.6309707e-08 3.2866653e-08 -410.32051 0 706411 -410.32051 -410.32051 -4.224934e-09 -3.9239794e-09 -4.4499903e-09 -4.3008322e-09 -410.32051 0 Loop time of 0.406134 on 1 procs for 719 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319974349 -410.32050721 -410.32050721 Force two-norm initial, final = 0.325571 6.55479e-12 Force max component initial, final = 0.271396 3.80725e-12 Final line search alpha, max atom move = 1 3.80725e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34179 | 0.34179 | 0.34179 | 0.0 | 84.16 Neigh | 0.0088019 | 0.0088019 | 0.0088019 | 0.0 | 2.17 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 3.40 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.14 Other | | 0.04103 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706411 -410.3002 -410.3002 86.663837 -66.816789 99.026478 227.78182 -410.3002 0 706500 -410.30045 -410.30045 2.7823152 2.8693102 2.330179 3.1474563 -410.30045 0 706600 -410.30045 -410.30045 0.83897826 0.73710464 0.68714063 1.0926895 -410.30045 0 706700 -410.30045 -410.30045 0.43760289 0.072284589 0.48585497 0.75466912 -410.30045 0 706800 -410.30045 -410.30045 -0.061887605 0.56469803 -0.14863549 -0.60172536 -410.30045 0 706900 -410.30045 -410.30045 0.01198341 -0.016698709 0.029468149 0.023180792 -410.30045 0 707000 -410.30045 -410.30045 0.00028601941 0.00040828357 0.00018188024 0.00026789443 -410.30045 0 707015 -410.30045 -410.30045 -3.5333231e-06 3.7453958e-05 -4.3890689e-05 -4.1632381e-06 -410.30045 0 Loop time of 0.366442 on 1 procs for 604 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.300200929 -410.300446706 -410.300446706 Force two-norm initial, final = 0.228435 1.08885e-07 Force max component initial, final = 0.194891 3.75546e-08 Final line search alpha, max atom move = 1 3.75546e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30382 | 0.30382 | 0.30382 | 0.0 | 82.91 Neigh | 0.011568 | 0.011568 | 0.011568 | 0.0 | 3.16 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 3.45 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.14 Other | | 0.03781 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707015 -410.29175 -410.29175 50.564145 1.2020628 42.723724 107.76665 -410.29175 0 707100 -410.29181 -410.29181 -3.118924 -6.1984137 -1.0384382 -2.1199202 -410.29181 0 707200 -410.29181 -410.29181 -0.82959338 -1.018763 -1.6482037 0.17818654 -410.29181 0 707300 -410.29181 -410.29181 -1.6944907 -0.75548815 -1.8909447 -2.4370394 -410.29181 0 707400 -410.29181 -410.29181 -0.37981256 -0.21737208 -0.55774663 -0.36431896 -410.29181 0 707500 -410.29181 -410.29181 0.042677255 -0.0031095295 -0.50274821 0.6338895 -410.29181 0 707600 -410.29181 -410.29181 -0.044526625 0.067244068 -0.15926695 -0.041556989 -410.29181 0 707700 -410.29181 -410.29181 -0.00062171902 0.0045906429 -0.0063622072 -9.3592741e-05 -410.29181 0 707800 -410.29181 -410.29181 -5.5424305e-06 -3.9871698e-05 5.7641103e-05 -3.4396697e-05 -410.29181 0 707900 -410.29181 -410.29181 -3.5646672e-08 5.5721115e-07 -7.2820775e-07 6.4056583e-08 -410.29181 0 707994 -410.29181 -410.29181 -2.2343281e-10 1.560036e-09 6.110983e-11 -2.2914443e-09 -410.29181 0 Loop time of 0.581331 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291748905 -410.291810876 -410.291810876 Force two-norm initial, final = 0.103769 4.25849e-12 Force max component initial, final = 0.0922119 1.9607e-12 Final line search alpha, max atom move = 1 1.9607e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49723 | 0.49723 | 0.49723 | 0.0 | 85.53 Neigh | 0.0045168 | 0.0045168 | 0.0045168 | 0.0 | 0.78 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 3.25 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.15 Other | | 0.05969 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707994 -410.29396 -410.29396 -28.210765 -25.728265 -19.235751 -39.66828 -410.29396 0 708000 -410.29398 -410.29398 6.5849411 15.263825 5.3944972 -0.90349855 -410.29398 0 708100 -410.29398 -410.29398 -2.6864502 -4.3322301 -3.7342156 0.0070951178 -410.29398 0 708200 -410.29398 -410.29398 -0.71662928 -1.3534347 -0.94070782 0.14425463 -410.29398 0 708300 -410.29398 -410.29398 0.4062218 0.52923632 0.7343063 -0.044877232 -410.29398 0 708400 -410.29398 -410.29398 0.11501119 -0.0043677982 0.13152946 0.2178719 -410.29398 0 708427 -410.29398 -410.29398 -0.011351559 -0.0033815879 -0.034592846 0.0039197558 -410.29398 0 Loop time of 0.269286 on 1 procs for 433 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293962033 -410.293984052 -410.293984052 Force two-norm initial, final = 0.0475694 3.04256e-05 Force max component initial, final = 0.033944 2.96002e-05 Final line search alpha, max atom move = 1 2.96002e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22812 | 0.22812 | 0.22812 | 0.0 | 84.71 Neigh | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.93 Comm | 0.0090666 | 0.0090666 | 0.0090666 | 0.0 | 3.37 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.16 Other | | 0.02909 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708427 -410.30757 -410.30757 -60.168346 49.963218 -73.669336 -156.79892 -410.30757 0 708500 -410.3077 -410.3077 -2.3630152 -1.6848577 1.0620948 -6.4662827 -410.3077 0 708600 -410.3077 -410.3077 0.88461219 -4.3372344 1.1461091 5.8449618 -410.3077 0 708700 -410.3077 -410.3077 0.10819869 -0.01241765 0.21502757 0.12198614 -410.3077 0 708800 -410.3077 -410.3077 0.019660168 0.01924696 0.020317616 0.019415927 -410.3077 0 708900 -410.3077 -410.3077 3.8798006e-08 -1.5528165e-06 -1.1600782e-07 1.7852184e-06 -410.3077 0 709000 -410.3077 -410.3077 8.1449527e-09 6.3421952e-09 -5.3365103e-09 2.3429173e-08 -410.3077 0 709100 -410.3077 -410.3077 6.5189692e-09 4.7771963e-09 9.9890126e-09 4.7906988e-09 -410.3077 0 709194 -410.3077 -410.3077 -6.620056e-09 -1.1736041e-08 -7.9084431e-10 -7.3332829e-09 -410.3077 0 Loop time of 0.445203 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.30756799 -410.307704612 -410.307704612 Force two-norm initial, final = 0.161161 1.19739e-11 Force max component initial, final = 0.134169 1.00413e-11 Final line search alpha, max atom move = 1 1.00413e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3743 | 0.3743 | 0.3743 | 0.0 | 84.07 Neigh | 0.0088766 | 0.0088766 | 0.0088766 | 0.0 | 1.99 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.39 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.14 Other | | 0.0462 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709194 -410.33143 -410.33143 -94.176383 112.71819 -130.68105 -264.56629 -410.33143 0 709200 -410.3317 -410.3317 105.08146 121.69077 136.57033 56.98328 -410.3317 0 709300 -410.33181 -410.33181 11.909543 14.292656 4.9029486 16.533025 -410.33181 0 709400 -410.33181 -410.33181 0.2529324 -1.1213059 1.4706111 0.40949201 -410.33181 0 709500 -410.33181 -410.33181 -0.15987073 -0.2649096 -0.31106268 0.096360096 -410.33181 0 709600 -410.33181 -410.33181 -0.01126605 -0.010294409 -0.012075055 -0.011428684 -410.33181 0 709622 -410.33181 -410.33181 -2.4217094e-05 -0.00031509631 0.00025955025 -1.710523e-05 -410.33181 0 Loop time of 0.252006 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33142572 -410.331814 -410.331814 Force two-norm initial, final = 0.281157 1.16871e-06 Force max component initial, final = 0.226372 2.69561e-07 Final line search alpha, max atom move = 1 2.69561e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20534 | 0.20534 | 0.20534 | 0.0 | 81.48 Neigh | 0.012453 | 0.012453 | 0.012453 | 0.0 | 4.94 Comm | 0.008827 | 0.008827 | 0.008827 | 0.0 | 3.50 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.13 Other | | 0.02498 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709622 -410.36436 -410.36436 -121.1905 169.26967 -182.16279 -350.67839 -410.36436 0 709700 -410.36503 -410.36503 6.1789525 -13.252001 14.886807 16.902051 -410.36503 0 709800 -410.36504 -410.36504 -0.10288629 -1.5996125 1.1510687 0.13988495 -410.36504 0 709900 -410.36504 -410.36504 0.39837807 0.90094139 1.106627 -0.81243419 -410.36504 0 710000 -410.36504 -410.36504 -0.0087318417 -0.0071480954 -0.034842617 0.015795187 -410.36504 0 710100 -410.36504 -410.36504 -7.2948857e-05 -6.5893378e-05 0.000125066 -0.00027801919 -410.36504 0 710200 -410.36504 -410.36504 -1.6677675e-07 1.0751617e-06 2.3404457e-07 -1.8095365e-06 -410.36504 0 710300 -410.36504 -410.36504 1.8129203e-08 1.9130114e-08 1.2866456e-08 2.2391039e-08 -410.36504 0 710392 -410.36504 -410.36504 4.7084399e-10 2.6061703e-10 1.624811e-10 9.8943383e-10 -410.36504 0 Loop time of 0.502736 on 1 procs for 770 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364361206 -410.365036126 -410.365036126 Force two-norm initial, final = 0.381529 1.51277e-12 Force max component initial, final = 0.300029 8.46583e-13 Final line search alpha, max atom move = 1 8.46583e-13 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41624 | 0.41624 | 0.41624 | 0.0 | 82.80 Neigh | 0.0139 | 0.0139 | 0.0139 | 0.0 | 2.76 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 3.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.15 Other | | 0.05411 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710392 -410.40246 -410.40246 -112.91891 274.04916 -222.39706 -390.40883 -410.40246 0 710400 -410.4031 -410.4031 -4.3183053 -20.041092 24.931971 -17.845795 -410.4031 0 710500 -410.40332 -410.40332 9.5753047 20.507006 -0.079903989 8.2988117 -410.40332 0 710600 -410.40332 -410.40332 0.50018852 -1.0970316 1.4862978 1.1112993 -410.40332 0 710700 -410.40332 -410.40332 0.65384999 1.5926889 0.65345748 -0.28459641 -410.40332 0 710800 -410.40332 -410.40332 0.01816971 -0.033537207 0.020529723 0.067516616 -410.40332 0 710900 -410.40332 -410.40332 4.1108788e-05 0.00011433035 -0.000189452 0.00019844801 -410.40332 0 710992 -410.40332 -410.40332 1.2512983e-06 2.4778865e-06 -1.1847017e-07 1.3944786e-06 -410.40332 0 Loop time of 0.365426 on 1 procs for 600 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402456926 -410.403323624 -410.403323624 Force two-norm initial, final = 0.464314 8.11632e-09 Force max component initial, final = 0.333988 2.11911e-09 Final line search alpha, max atom move = 1 2.11911e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29429 | 0.29429 | 0.29429 | 0.0 | 80.53 Neigh | 0.02079 | 0.02079 | 0.02079 | 0.0 | 5.69 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 3.58 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.14 Other | | 0.03667 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710992 -410.44167 -410.44167 -114.31737 319.31983 -262.15788 -400.11407 -410.44167 0 711000 -410.4424 -410.4424 2.4816288 -17.167088 52.692201 -28.080227 -410.4424 0 711100 -410.44281 -410.44281 2.5637838 -1.1693891 6.5395194 2.3212211 -410.44281 0 711200 -410.44282 -410.44282 0.36052868 0.32658744 0.39433911 0.36065949 -410.44282 0 711300 -410.44282 -410.44282 -0.14954595 0.18428121 -0.2587608 -0.37415827 -410.44282 0 711400 -410.44282 -410.44282 0.00031657269 -0.0012163328 0.0025060288 -0.00033997801 -410.44282 0 711500 -410.44282 -410.44282 1.6494923e-06 1.6762916e-05 -2.1616143e-06 -9.6528252e-06 -410.44282 0 711600 -410.44282 -410.44282 -6.2117169e-08 -1.6887809e-07 2.2021417e-06 -2.2196151e-06 -410.44282 0 711700 -410.44282 -410.44282 -1.6667805e-09 1.1208737e-09 1.1953417e-09 -7.3165569e-09 -410.44282 0 711733 -410.44282 -410.44282 1.3743239e-08 2.1191231e-08 6.5865935e-09 1.3451892e-08 -410.44282 0 Loop time of 0.434302 on 1 procs for 741 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441672652 -410.442816032 -410.442816032 Force two-norm initial, final = 0.505803 2.29525e-11 Force max component initial, final = 0.342259 1.81198e-11 Final line search alpha, max atom move = 1 1.81198e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35498 | 0.35498 | 0.35498 | 0.0 | 81.74 Neigh | 0.019852 | 0.019852 | 0.019852 | 0.0 | 4.57 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 3.53 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.14 Other | | 0.04342 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711733 -410.47843 -410.47843 -58.350408 376.25343 -281.92238 -269.38227 -410.47843 0 711800 -410.47923 -410.47923 -18.261494 -36.276896 31.304476 -49.812063 -410.47923 0 711900 -410.47926 -410.47926 -0.13599055 -0.61712812 -0.74527842 0.95443488 -410.47926 0 712000 -410.47926 -410.47926 2.3189194 1.2963297 2.5682281 3.0922003 -410.47926 0 712100 -410.47926 -410.47926 -0.12313533 -0.47303331 -0.0078928893 0.11152021 -410.47926 0 712200 -410.47926 -410.47926 -0.0281994 0.033788656 0.34394331 -0.46233016 -410.47926 0 712300 -410.47926 -410.47926 0.040234544 0.18313282 -0.27565631 0.21322712 -410.47926 0 712400 -410.47926 -410.47926 -0.14674903 -0.19330325 -0.070418733 -0.17652509 -410.47926 0 712500 -410.47926 -410.47926 0.00075865546 0.0085417044 0.0065847566 -0.012850495 -410.47926 0 712600 -410.47926 -410.47926 7.8725233e-05 0.00041910271 3.3057533e-05 -0.00021598454 -410.47926 0 712618 -410.47926 -410.47926 1.2737174e-05 7.8281296e-06 -4.2482027e-05 7.286542e-05 -410.47926 0 Loop time of 0.525278 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478427668 -410.479258775 -410.479258775 Force two-norm initial, final = 0.474573 7.50553e-08 Force max component initial, final = 0.321808 6.23282e-08 Final line search alpha, max atom move = 1 6.23282e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43267 | 0.43267 | 0.43267 | 0.0 | 82.37 Neigh | 0.019664 | 0.019664 | 0.019664 | 0.0 | 3.74 Comm | 0.018396 | 0.018396 | 0.018396 | 0.0 | 3.50 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.14 Other | | 0.05366 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712618 -410.50661 -410.50661 -68.591606 365.45986 -311.56257 -259.67211 -410.50661 0 712700 -410.50713 -410.50713 -3.5358226 1.3980457 -10.30604 -1.6994732 -410.50713 0 712800 -410.50713 -410.50713 0.21777402 0.63808276 0.27012179 -0.25488248 -410.50713 0 712900 -410.50713 -410.50713 0.26715972 0.20571734 0.03993238 0.55582944 -410.50713 0 713000 -410.50713 -410.50713 -0.16471948 -0.14907164 -0.19323845 -0.15184836 -410.50713 0 713042 -410.50713 -410.50713 0.00017339459 0.0016566912 0.00073984469 -0.0018763521 -410.50713 0 Loop time of 0.261544 on 1 procs for 424 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506612428 -410.507132581 -410.507132581 Force two-norm initial, final = 0.473766 4.45856e-06 Force max component initial, final = 0.312549 1.60484e-06 Final line search alpha, max atom move = 1 1.60484e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20909 | 0.20909 | 0.20909 | 0.0 | 79.94 Neigh | 0.016436 | 0.016436 | 0.016436 | 0.0 | 6.28 Comm | 0.0094118 | 0.0094118 | 0.0094118 | 0.0 | 3.60 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.13 Other | | 0.0262 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713042 -410.51927 -410.51927 -29.66248 344.66572 -316.76559 -116.88757 -410.51927 0 713100 -410.51947 -410.51947 -3.7147119 -1.1711239 -17.834745 7.8617327 -410.51947 0 713200 -410.51947 -410.51947 -1.7152334 -3.8293061 -2.4474798 1.1310857 -410.51947 0 713300 -410.51947 -410.51947 -0.37506438 0.098657398 -0.53429171 -0.68955882 -410.51947 0 713400 -410.51947 -410.51947 0.013010872 -1.8952599 1.4391868 0.49510579 -410.51947 0 713500 -410.51947 -410.51947 -0.0036859762 0.093039389 0.19121883 -0.29531614 -410.51947 0 713600 -410.51947 -410.51947 -0.0083848871 -0.010001421 0.0021989439 -0.017352185 -410.51947 0 713700 -410.51947 -410.51947 -0.0050438834 -0.0063028545 -0.0041887509 -0.0046400448 -410.51947 0 713800 -410.51947 -410.51947 0.0004087912 0.00073649651 0.00015834717 0.00033152991 -410.51947 0 713846 -410.51947 -410.51947 4.949035e-08 -3.6217491e-08 1.0582418e-07 7.8864363e-08 -410.51947 0 Loop time of 0.461821 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519274056 -410.519472817 -410.519472817 Force two-norm initial, final = 0.414355 1.03167e-09 Force max component initial, final = 0.294747 2.53113e-10 Final line search alpha, max atom move = 1 2.53113e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3885 | 0.3885 | 0.3885 | 0.0 | 84.12 Neigh | 0.0088813 | 0.0088813 | 0.0088813 | 0.0 | 1.92 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 3.42 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.14 Other | | 0.04786 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713846 -410.51038 -410.51038 -16.824827 272.63794 -317.44438 -5.6680418 -410.51038 0 713900 -410.51056 -410.51056 -16.210462 -27.264937 2.3016294 -23.668079 -410.51056 0 714000 -410.51058 -410.51058 -1.3908773 7.700438 -4.0345751 -7.8384947 -410.51058 0 714100 -410.51058 -410.51058 -0.0028697178 -0.04096801 0.069140687 -0.036781831 -410.51058 0 714200 -410.51058 -410.51058 -8.6893088e-06 0.00029852473 -0.00013153389 -0.00019305876 -410.51058 0 714300 -410.51058 -410.51058 4.5547781e-07 3.6961959e-07 6.4849697e-07 3.4831686e-07 -410.51058 0 714356 -410.51058 -410.51058 2.3802318e-08 6.4781586e-08 3.0825423e-08 -2.4200057e-08 -410.51058 0 Loop time of 0.303112 on 1 procs for 510 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510382143 -410.51058302 -410.51058302 Force two-norm initial, final = 0.359556 7.0738e-11 Force max component initial, final = 0.271462 5.53853e-11 Final line search alpha, max atom move = 1 5.53853e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24501 | 0.24501 | 0.24501 | 0.0 | 80.83 Neigh | 0.016374 | 0.016374 | 0.016374 | 0.0 | 5.40 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 3.59 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.14 Other | | 0.03034 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714356 -410.47721 -410.47721 91.066851 224.32717 -276.67364 325.54702 -410.47721 0 714400 -410.47786 -410.47786 2.3402959 16.514751 -1.2652861 -8.2285777 -410.47786 0 714500 -410.47789 -410.47789 -0.79508048 0.81801741 -1.5175354 -1.6857234 -410.47789 0 714600 -410.47789 -410.47789 -0.16845342 -0.2171168 -0.051694618 -0.23654886 -410.47789 0 714700 -410.47789 -410.47789 0.23655229 0.08235354 0.30915766 0.31814568 -410.47789 0 714800 -410.47789 -410.47789 -0.0046386616 -0.0040990972 -0.0046392702 -0.0051776173 -410.47789 0 714900 -410.47789 -410.47789 0.0024954463 0.0020303089 0.0030477827 0.0024082474 -410.47789 0 715000 -410.47789 -410.47789 -5.8920243e-06 -7.4824256e-06 -5.3046901e-06 -4.8889572e-06 -410.47789 0 715100 -410.47789 -410.47789 6.2170057e-07 -1.6556596e-06 3.0407833e-06 4.7997793e-07 -410.47789 0 715200 -410.47789 -410.47789 -1.6645259e-08 -2.4290181e-08 -2.8642078e-08 2.9964812e-09 -410.47789 0 715276 -410.47789 -410.47789 -3.8640274e-10 7.2639658e-11 -7.5259489e-10 -4.7925298e-10 -410.47789 0 Loop time of 0.555936 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47721421 -410.477892812 -410.477892812 Force two-norm initial, final = 0.425112 1.36552e-12 Force max component initial, final = 0.278397 6.438e-13 Final line search alpha, max atom move = 1 6.438e-13 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46235 | 0.46235 | 0.46235 | 0.0 | 83.17 Neigh | 0.014323 | 0.014323 | 0.014323 | 0.0 | 2.58 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 3.48 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.16 Other | | 0.05891 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715276 -410.41926 -410.41926 207.45637 167.49462 -228.02606 682.90056 -410.41926 0 715300 -410.42126 -410.42126 -14.179907 -87.917401 27.863799 17.513879 -410.42126 0 715400 -410.42142 -410.42142 -2.3344673 7.9326069 -15.222333 0.28632411 -410.42142 0 715500 -410.42144 -410.42144 -2.9177521 -2.4258129 -4.19829 -2.1291536 -410.42144 0 715600 -410.42144 -410.42144 0.7509981 1.0424179 2.1897176 -0.97914114 -410.42144 0 715700 -410.42144 -410.42144 0.096779294 0.30443418 -0.020357814 0.0062615126 -410.42144 0 715800 -410.42144 -410.42144 -0.002405103 -0.00070074582 -0.0034638166 -0.0030507467 -410.42144 0 715836 -410.42144 -410.42144 -0.001869627 -0.001704653 -0.0010149799 -0.002889248 -410.42144 0 Loop time of 0.366941 on 1 procs for 560 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419262663 -410.421435649 -410.421435649 Force two-norm initial, final = 0.658119 3.00899e-06 Force max component initial, final = 0.58404 2.47055e-06 Final line search alpha, max atom move = 1 2.47055e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29143 | 0.29143 | 0.29143 | 0.0 | 79.42 Neigh | 0.02344 | 0.02344 | 0.02344 | 0.0 | 6.39 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 3.67 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.14 Other | | 0.03797 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715836 -410.34014 -410.34014 241.08958 50.032944 -182.26943 855.50521 -410.34014 0 715900 -410.34369 -410.34369 39.759726 7.8776414 190.46509 -79.063557 -410.34369 0 716000 -410.34375 -410.34375 13.843379 2.1816868 14.85422 24.494229 -410.34375 0 716100 -410.34376 -410.34376 1.1794534 0.94434948 0.93542133 1.6585894 -410.34376 0 716200 -410.34376 -410.34376 -2.1716277 -2.7184052 -2.0422106 -1.7542672 -410.34376 0 716300 -410.34376 -410.34376 -0.0078986135 0.0018356965 -0.028345945 0.002814408 -410.34376 0 716400 -410.34376 -410.34376 -0.0028656779 0.0037698887 -0.0041391979 -0.0082277245 -410.34376 0 716500 -410.34376 -410.34376 -0.0010424092 -0.0032359011 0.0016335358 -0.0015248621 -410.34376 0 716579 -410.34376 -410.34376 -0.00034224512 -0.00033958512 -0.00034080853 -0.00034634169 -410.34376 0 Loop time of 0.422992 on 1 procs for 743 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340135651 -410.343760888 -410.343760888 Force two-norm initial, final = 0.788325 5.09999e-07 Force max component initial, final = 0.731772 2.96185e-07 Final line search alpha, max atom move = 1 2.96185e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34902 | 0.34902 | 0.34902 | 0.0 | 82.51 Neigh | 0.015939 | 0.015939 | 0.015939 | 0.0 | 3.77 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 3.53 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.14 Other | | 0.0424 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716579 -410.24585 -410.24585 315.92994 -3.4370018 -112.08659 1063.3134 -410.24585 0 716600 -410.25072 -410.25072 40.347213 48.454893 34.837777 37.748969 -410.25072 0 716700 -410.25119 -410.25119 -0.62695306 -1.3234237 0.97199177 -1.5294272 -410.25119 0 716800 -410.25119 -410.25119 1.1099751 -1.2505899 1.9217006 2.6588146 -410.25119 0 716900 -410.25119 -410.25119 0.52951092 0.023352374 1.2149715 0.35020891 -410.25119 0 717000 -410.25119 -410.25119 -0.047449587 -0.048398644 -0.51263097 0.41868086 -410.25119 0 717100 -410.25119 -410.25119 0.00028441345 0.00044618815 0.00016103704 0.00024601514 -410.25119 0 717200 -410.25119 -410.25119 4.0829427e-06 6.158369e-06 -7.1626083e-06 1.3253068e-05 -410.25119 0 717300 -410.25119 -410.25119 1.3152889e-06 1.2945239e-06 1.0907945e-06 1.5605484e-06 -410.25119 0 717400 -410.25119 -410.25119 1.5361899e-08 4.0850675e-09 4.8254524e-08 -6.2538936e-09 -410.25119 0 717500 -410.25119 -410.25119 2.5628989e-09 -2.8722896e-09 2.9500712e-09 7.6109151e-09 -410.25119 0 717508 -410.25119 -410.25119 -1.7021209e-09 -6.1552636e-09 -2.1468354e-09 3.1957363e-09 -410.25119 0 Loop time of 0.601971 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245846787 -410.251188765 -410.251188765 Force two-norm initial, final = 0.962238 6.75188e-12 Force max component initial, final = 0.909696 5.26818e-12 Final line search alpha, max atom move = 1 5.26818e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49791 | 0.49791 | 0.49791 | 0.0 | 82.71 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.86 Comm | 0.020881 | 0.020881 | 0.020881 | 0.0 | 3.47 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.14 Other | | 0.06491 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717508 -410.14509 -410.14509 344.94168 -77.549429 -71.219376 1183.5939 -410.14509 0 717600 -410.15144 -410.15144 -36.744331 -33.478713 -46.458299 -30.295981 -410.15144 0 717700 -410.15146 -410.15146 2.2904187 5.6446739 -1.4436573 2.6702396 -410.15146 0 717800 -410.15146 -410.15146 1.7408214 1.8993234 -1.0961739 4.4193146 -410.15146 0 717900 -410.15146 -410.15146 0.21157736 0.42860135 -0.044362043 0.25049277 -410.15146 0 718000 -410.15146 -410.15146 -0.0030000355 -0.0070354 -0.0040574264 0.0020927198 -410.15146 0 718050 -410.15146 -410.15146 -0.0001597482 -0.0014893954 -0.00028445542 0.0012946062 -410.15146 0 Loop time of 0.350806 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145094449 -410.151463144 -410.151463144 Force two-norm initial, final = 1.06802 1.89628e-06 Force max component initial, final = 1.01286 1.27518e-06 Final line search alpha, max atom move = 1 1.27518e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28061 | 0.28061 | 0.28061 | 0.0 | 79.99 Neigh | 0.021192 | 0.021192 | 0.021192 | 0.0 | 6.04 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 3.59 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.14 Other | | 0.03583 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718050 -410.04334 -410.04334 329.59179 -159.31112 -58.887023 1206.9735 -410.04334 0 718100 -410.05007 -410.05007 25.39998 12.332187 -49.165789 113.03354 -410.05007 0 718200 -410.05028 -410.05028 -1.9877894 1.1396316 -2.4495567 -4.653443 -410.05028 0 718300 -410.05028 -410.05028 -0.75803889 1.2480844 -8.3118378 4.7896368 -410.05028 0 718400 -410.05028 -410.05028 0.10894813 -0.46378616 0.38853582 0.40209472 -410.05028 0 718500 -410.05028 -410.05028 -0.006555367 0.058494093 0.07925796 -0.15741815 -410.05028 0 718600 -410.05028 -410.05028 -3.9864659e-05 -0.00015819733 -2.9039092e-05 6.7642441e-05 -410.05028 0 718700 -410.05028 -410.05028 1.062468e-06 8.2884917e-05 -3.5546886e-05 -4.4150628e-05 -410.05028 0 718800 -410.05028 -410.05028 -1.8303977e-07 -1.6699846e-07 -2.1239983e-07 -1.6972103e-07 -410.05028 0 718900 -410.05028 -410.05028 3.5240658e-09 4.8815779e-09 -3.1602146e-09 8.850834e-09 -410.05028 0 718992 -410.05028 -410.05028 1.6353302e-09 -6.0947108e-10 3.0642766e-09 2.4511852e-09 -410.05028 0 Loop time of 0.600884 on 1 procs for 942 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.043343586 -410.050282273 -410.050282273 Force two-norm initial, final = 1.0944 3.56732e-12 Force max component initial, final = 1.03316 2.62384e-12 Final line search alpha, max atom move = 1 2.62384e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49023 | 0.49023 | 0.49023 | 0.0 | 81.58 Neigh | 0.02513 | 0.02513 | 0.02513 | 0.0 | 4.18 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 3.55 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.15 Other | | 0.06319 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718992 -409.94657 -409.94657 370.31813 -144.22791 0.79239812 1254.3899 -409.94657 0 719000 -409.95155 -409.95155 215.41254 15.617052 405.85103 224.76953 -409.95155 0 719100 -409.95339 -409.95339 51.290867 12.799584 5.6692283 135.40379 -409.95339 0 719200 -409.95345 -409.95345 -0.60356598 -0.76176631 -0.39164107 -0.65729055 -409.95345 0 719300 -409.95345 -409.95345 -0.15896228 0.10666598 -0.28572088 -0.29783193 -409.95345 0 719400 -409.95345 -409.95345 -0.034399852 -0.017502209 -0.050717919 -0.034979427 -409.95345 0 719466 -409.95345 -409.95345 -0.00045062025 0.00094908467 0.006430126 -0.0087310714 -409.95345 0 Loop time of 0.368112 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946569156 -409.953454809 -409.953454809 Force two-norm initial, final = 1.12962 9.35988e-06 Force max component initial, final = 1.07411 7.47482e-06 Final line search alpha, max atom move = 1 7.47482e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27123 | 0.27123 | 0.27123 | 0.0 | 73.68 Neigh | 0.045342 | 0.045342 | 0.045342 | 0.0 | 12.32 Comm | 0.014547 | 0.014547 | 0.014547 | 0.0 | 3.95 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.13 Other | | 0.03641 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719466 -409.93825 -409.93825 48.02773 7.4456787 -45.994976 182.63249 -409.93825 0 719500 -409.9384 -409.9384 -1.4809955 -12.085499 2.8382709 4.8042419 -409.9384 0 719600 -409.9384 -409.9384 -1.2525135 -2.1577689 0.0020327055 -1.6018043 -409.9384 0 719700 -409.9384 -409.9384 -0.76602191 -1.5013001 -0.87666664 0.079900968 -409.9384 0 719800 -409.9384 -409.9384 -0.57190067 -1.0546087 -0.38185548 -0.27923777 -409.9384 0 719900 -409.9384 -409.9384 -0.044498885 -0.042139877 -0.046732027 -0.04462475 -409.9384 0 720000 -409.9384 -409.9384 -0.0082819393 -0.018574941 -0.013323556 0.0070526792 -409.9384 0 720007 -409.9384 -409.9384 0.0011365379 -0.0064641413 0.0010416052 0.0088321497 -409.9384 0 Loop time of 0.393496 on 1 procs for 541 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.938248378 -409.938403575 -409.938403575 Force two-norm initial, final = 0.168647 1.0335e-05 Force max component initial, final = 0.15644 7.56524e-06 Final line search alpha, max atom move = 1 7.56524e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32626 | 0.32626 | 0.32626 | 0.0 | 82.91 Neigh | 0.0092466 | 0.0092466 | 0.0092466 | 0.0 | 2.35 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 3.48 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.14 Other | | 0.04364 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720007 -409.8437 -409.8437 324.10494 -162.17184 -5.9053284 1140.392 -409.8437 0 720100 -409.84922 -409.84922 4.3836998 10.040143 1.3898593 1.7210966 -409.84922 0 720200 -409.84924 -409.84924 1.4613121 -1.3399525 1.7762854 3.9476035 -409.84924 0 720300 -409.84924 -409.84924 0.085254915 -0.34178106 0.35237562 0.24517019 -409.84924 0 720400 -409.84924 -409.84924 0.00029238556 -0.0013684677 -0.0048507414 0.0070963658 -409.84924 0 720500 -409.84924 -409.84924 0.0012381322 0.0011622141 0.0012279116 0.001324271 -409.84924 0 720587 -409.84924 -409.84924 -1.8081318e-05 -8.9050126e-05 0.00013903143 -0.00010422525 -409.84924 0 Loop time of 0.417982 on 1 procs for 580 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.843699169 -409.849242645 -409.849242645 Force two-norm initial, final = 1.03174 3.40896e-07 Force max component initial, final = 0.976889 1.19131e-07 Final line search alpha, max atom move = 1 1.19131e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32479 | 0.32479 | 0.32479 | 0.0 | 77.70 Neigh | 0.032888 | 0.032888 | 0.032888 | 0.0 | 7.87 Comm | 0.015554 | 0.015554 | 0.015554 | 0.0 | 3.72 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.14 Other | | 0.04409 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720587 -409.76543 -409.76543 276.06713 -183.93587 -2.9665235 1015.1038 -409.76543 0 720600 -409.76904 -409.76904 5.2963456 45.49712 32.606077 -62.214161 -409.76904 0 720700 -409.76976 -409.76976 24.551467 16.602909 36.034044 21.017447 -409.76976 0 720800 -409.76977 -409.76977 -0.11461056 -0.29257286 0.088326538 -0.13958537 -409.76977 0 720900 -409.76977 -409.76977 -0.22548011 -0.24651678 -0.32249977 -0.10742378 -409.76977 0 721000 -409.76977 -409.76977 -0.026851194 -0.11054319 -0.037518758 0.067508363 -409.76977 0 721100 -409.76977 -409.76977 0.0004862996 0.0048777502 0.0019741432 -0.0053929946 -409.76977 0 721200 -409.76977 -409.76977 3.9050388e-05 3.3347907e-05 1.7331185e-05 6.6472071e-05 -409.76977 0 721216 -409.76977 -409.76977 -2.049473e-07 -1.5848069e-07 -1.6815331e-07 -2.8820789e-07 -409.76977 0 Loop time of 0.433767 on 1 procs for 629 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765428152 -409.769768544 -409.769768544 Force two-norm initial, final = 0.922866 7.78664e-10 Force max component initial, final = 0.869834 2.4693e-10 Final line search alpha, max atom move = 1 2.4693e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34582 | 0.34582 | 0.34582 | 0.0 | 79.72 Neigh | 0.025199 | 0.025199 | 0.025199 | 0.0 | 5.81 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 3.64 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.14 Other | | 0.04622 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721216 -409.69872 -409.69872 281.89207 -147.08615 89.130834 903.63153 -409.69872 0 721300 -409.70213 -409.70213 -7.343075 -6.6884774 -9.1657177 -6.1750298 -409.70213 0 721400 -409.70215 -409.70215 -0.17362453 0.018247848 -0.47957063 -0.059550801 -409.70215 0 721500 -409.70215 -409.70215 0.075971074 0.035629989 0.15979307 0.032490164 -409.70215 0 721600 -409.70215 -409.70215 -0.00017235952 -0.0012237144 -0.0004996798 0.0012063157 -409.70215 0 721700 -409.70215 -409.70215 -9.0346639e-05 -1.7202023e-05 -0.00017323059 -8.0607303e-05 -409.70215 0 721781 -409.70215 -409.70215 3.2582432e-08 7.1959744e-08 5.2775028e-08 -2.6987476e-08 -409.70215 0 Loop time of 0.420728 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.698716004 -409.702154289 -409.702154289 Force two-norm initial, final = 0.822307 1.5962e-10 Force max component initial, final = 0.77453 6.17056e-11 Final line search alpha, max atom move = 1 6.17056e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33535 | 0.33535 | 0.33535 | 0.0 | 79.71 Neigh | 0.023571 | 0.023571 | 0.023571 | 0.0 | 5.60 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 3.61 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.16 Other | | 0.04581 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721781 -409.64476 -409.64476 195.36333 -134.64047 5.0826805 715.64779 -409.64476 0 721800 -409.64667 -409.64667 -96.133095 -215.40092 -34.298793 -38.699567 -409.64667 0 721900 -409.64692 -409.64692 -0.7553308 -0.78545555 -0.49757295 -0.98296389 -409.64692 0 722000 -409.64692 -409.64692 0.49308273 1.1910337 0.04865372 0.23956077 -409.64692 0 722100 -409.64692 -409.64692 0.63999188 0.96613665 -0.10886503 1.062704 -409.64692 0 722200 -409.64692 -409.64692 0.0018568753 0.0079282284 0.25320069 -0.25555829 -409.64692 0 722300 -409.64692 -409.64692 0.02155358 0.0040715032 0.059663584 0.00092565344 -409.64692 0 722400 -409.64692 -409.64692 0.00022745047 -0.001243588 0.002880291 -0.00095435165 -409.64692 0 722500 -409.64692 -409.64692 6.6213157e-06 2.5196966e-05 -9.6421756e-06 4.3091562e-06 -409.64692 0 722600 -409.64692 -409.64692 1.3996062e-07 1.5444963e-07 1.1739769e-07 1.4803454e-07 -409.64692 0 722683 -409.64692 -409.64692 5.7251601e-09 3.5283144e-09 6.887427e-09 6.7597388e-09 -409.64692 0 Loop time of 0.606396 on 1 procs for 902 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.644764497 -409.646923562 -409.646923562 Force two-norm initial, final = 0.650725 8.93983e-12 Force max component initial, final = 0.613577 5.90617e-12 Final line search alpha, max atom move = 1 5.90617e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49464 | 0.49464 | 0.49464 | 0.0 | 81.57 Neigh | 0.023499 | 0.023499 | 0.023499 | 0.0 | 3.88 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 3.56 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.14 Other | | 0.06564 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722683 -409.6029 -409.6029 151.91949 -101.71268 7.6255376 549.84561 -409.6029 0 722700 -409.60402 -409.60402 -21.387799 -5.1127923 -46.124483 -12.92612 -409.60402 0 722800 -409.60419 -409.60419 -0.41306124 -0.24860707 -1.220085 0.22950836 -409.60419 0 722900 -409.60419 -409.60419 0.72530458 0.42285295 0.8279321 0.9251287 -409.60419 0 723000 -409.60419 -409.60419 0.020311423 -0.021791707 0.093542548 -0.010816571 -409.60419 0 723100 -409.60419 -409.60419 -0.0017330182 0.0035330587 -0.0016619749 -0.0070701386 -409.60419 0 723118 -409.60419 -409.60419 -0.004193709 0.00071928713 -0.0073998014 -0.0059006128 -409.60419 0 Loop time of 0.318415 on 1 procs for 435 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.602904671 -409.604187379 -409.604187379 Force two-norm initial, final = 0.499632 1.06775e-05 Force max component initial, final = 0.471521 6.34664e-06 Final line search alpha, max atom move = 1 6.34664e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25711 | 0.25711 | 0.25711 | 0.0 | 80.75 Neigh | 0.014204 | 0.014204 | 0.014204 | 0.0 | 4.46 Comm | 0.011515 | 0.011515 | 0.011515 | 0.0 | 3.62 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.14 Other | | 0.03506 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723118 -409.57363 -409.57363 82.884204 -81.919179 -31.657475 362.22927 -409.57363 0 723200 -409.5742 -409.5742 10.815275 -6.1788124 19.750806 18.873832 -409.5742 0 723300 -409.57421 -409.57421 0.32634432 -0.23255186 0.37767672 0.83390811 -409.57421 0 723400 -409.57421 -409.57421 0.62733369 0.74097104 0.19546306 0.94556696 -409.57421 0 723500 -409.57421 -409.57421 0.0085538061 -0.038715415 -0.014173673 0.078550506 -409.57421 0 723600 -409.57421 -409.57421 0.00015416805 0.00051366051 -0.0011463575 0.0010952011 -409.57421 0 723700 -409.57421 -409.57421 2.16325e-05 3.8419316e-05 7.4762043e-06 1.9001979e-05 -409.57421 0 723800 -409.57421 -409.57421 -2.1484528e-08 -2.829019e-08 -3.9180432e-08 3.0170367e-09 -409.57421 0 723900 -409.57421 -409.57421 4.5920503e-08 3.8568154e-08 5.8710616e-08 4.0482739e-08 -409.57421 0 723930 -409.57421 -409.57421 -2.0206107e-09 -2.0851385e-09 -5.8769451e-10 -3.3889992e-09 -409.57421 0 Loop time of 0.533177 on 1 procs for 812 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.573634071 -409.574205628 -409.574205628 Force two-norm initial, final = 0.332944 4.52622e-12 Force max component initial, final = 0.310682 2.90656e-12 Final line search alpha, max atom move = 1 2.90656e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43862 | 0.43862 | 0.43862 | 0.0 | 82.26 Neigh | 0.01717 | 0.01717 | 0.01717 | 0.0 | 3.22 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 3.46 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.14 Other | | 0.058 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723930 -409.55798 -409.55798 68.5541 23.851995 -29.225734 211.03604 -409.55798 0 724000 -409.55819 -409.55819 0.17130426 0.22479513 -2.4993068 2.7884245 -409.55819 0 724100 -409.55819 -409.55819 -0.052673887 -0.044873468 -0.010034266 -0.10311393 -409.55819 0 724200 -409.55819 -409.55819 -0.0064692042 0.0017188652 -0.0037405225 -0.017385955 -409.55819 0 724300 -409.55819 -409.55819 -0.0001298075 0.0010244169 -0.0011914258 -0.0002224137 -409.55819 0 724400 -409.55819 -409.55819 -4.0520248e-06 -4.085829e-06 -3.9904201e-06 -4.0798254e-06 -409.55819 0 724500 -409.55819 -409.55819 -5.4421618e-09 -8.7896401e-09 -1.9201778e-09 -5.6166675e-09 -409.55819 0 724560 -409.55819 -409.55819 -7.2151022e-09 -1.8719941e-08 -5.4513425e-09 2.5259773e-09 -409.55819 0 Loop time of 0.570955 on 1 procs for 630 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.55798276 -409.558191103 -409.558191103 Force two-norm initial, final = 0.191505 1.70337e-11 Force max component initial, final = 0.181022 1.60583e-11 Final line search alpha, max atom move = 1 1.60583e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35791 | 0.35791 | 0.35791 | 0.0 | 62.69 Neigh | 0.013405 | 0.013405 | 0.013405 | 0.0 | 2.35 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 26.25 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.11 Other | | 0.04902 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724560 -409.55616 -409.55616 7.2098602 -4.2067904 -1.8642652 27.700636 -409.55616 0 724600 -409.55617 -409.55617 -1.5258728 -5.766837 -1.234446 2.4236645 -409.55617 0 724700 -409.55617 -409.55617 -0.56847847 0.33807061 -1.4129769 -0.63052909 -409.55617 0 724800 -409.55617 -409.55617 -0.018798461 0.047362297 -0.10043967 -0.003318009 -409.55617 0 724900 -409.55617 -409.55617 -0.016151245 -0.030105724 0.0020321481 -0.020380159 -409.55617 0 725000 -409.55617 -409.55617 1.7116063e-06 1.0824648e-06 3.2312665e-06 8.2108757e-07 -409.55617 0 725100 -409.55617 -409.55617 2.4604867e-08 1.7975418e-07 -2.9749273e-07 1.9155315e-07 -409.55617 0 725148 -409.55617 -409.55617 -5.224815e-10 1.0576945e-09 2.3966633e-10 -2.8648053e-09 -409.55617 0 Loop time of 0.395473 on 1 procs for 588 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.556158853 -409.556171773 -409.556171773 Force two-norm initial, final = 0.0277578 3.21014e-12 Force max component initial, final = 0.023763 2.45756e-12 Final line search alpha, max atom move = 1 2.45756e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33384 | 0.33384 | 0.33384 | 0.0 | 84.42 Neigh | 0.0031891 | 0.0031891 | 0.0031891 | 0.0 | 0.81 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 3.47 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.15 Other | | 0.04403 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725148 -409.56718 -409.56718 -64.080705 -64.921296 32.476315 -159.79713 -409.56718 0 725200 -409.5673 -409.5673 0.55891211 -4.7939429 2.5581017 3.9125775 -409.5673 0 725300 -409.5673 -409.5673 -0.14201662 1.3708479 0.069694144 -1.8665919 -409.5673 0 725400 -409.5673 -409.5673 -0.021963101 0.00026048041 -0.15855891 0.092409122 -409.5673 0 725500 -409.5673 -409.5673 -0.0011307805 -0.0012840369 -0.00098625967 -0.0011220449 -409.5673 0 725600 -409.5673 -409.5673 3.2753377e-06 4.6410055e-06 1.9048044e-06 3.2802031e-06 -409.5673 0 725667 -409.5673 -409.5673 3.3162723e-09 1.1694194e-08 2.6783251e-11 -1.7721598e-09 -409.5673 0 Loop time of 0.352149 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.567181601 -409.567299261 -409.567299261 Force two-norm initial, final = 0.156004 1.71293e-11 Force max component initial, final = 0.137083 1.00318e-11 Final line search alpha, max atom move = 1 1.00318e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29149 | 0.29149 | 0.29149 | 0.0 | 82.77 Neigh | 0.0088775 | 0.0088775 | 0.0088775 | 0.0 | 2.52 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 3.49 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.03 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.15 Other | | 0.03887 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725667 -409.59255 -409.59255 -62.770465 79.792451 26.082241 -294.18609 -409.59255 0 725700 -409.59292 -409.59292 0.63008928 7.54944 -5.6861005 0.02692835 -409.59292 0 725800 -409.59295 -409.59295 0.47014543 0.97202462 0.49024947 -0.051837807 -409.59295 0 725900 -409.59295 -409.59295 0.00087557136 -0.090643905 -0.11565891 0.20892952 -409.59295 0 726000 -409.59295 -409.59295 0.036892909 0.050583476 0.022894243 0.037201007 -409.59295 0 726100 -409.59295 -409.59295 1.0140019e-05 -1.7303886e-05 3.1383513e-05 1.634043e-05 -409.59295 0 726200 -409.59295 -409.59295 -1.4347079e-05 -2.235264e-05 -6.326865e-06 -1.4361731e-05 -409.59295 0 726300 -409.59295 -409.59295 -3.5487753e-07 -3.7211639e-07 -3.0248991e-07 -3.9002629e-07 -409.59295 0 726336 -409.59295 -409.59295 1.5702148e-07 1.5096741e-07 1.7961551e-07 1.4048153e-07 -409.59295 0 Loop time of 0.457342 on 1 procs for 669 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592549841 -409.592951674 -409.592951674 Force two-norm initial, final = 0.273146 2.42194e-10 Force max component initial, final = 0.252353 1.54062e-10 Final line search alpha, max atom move = 1 1.54062e-10 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37608 | 0.37608 | 0.37608 | 0.0 | 82.23 Neigh | 0.014862 | 0.014862 | 0.014862 | 0.0 | 3.25 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 3.50 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.15 Other | | 0.0496 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726336 -409.63049 -409.63049 -131.66271 88.783054 -12.523363 -471.24782 -409.63049 0 726400 -409.63147 -409.63147 -2.9629169 -4.7469477 -3.9289142 -0.21288872 -409.63147 0 726500 -409.6315 -409.6315 -2.0097995 -0.046314802 -2.5856657 -3.3974179 -409.6315 0 726600 -409.6315 -409.6315 -0.053042333 -0.10955305 -0.30125187 0.25167793 -409.6315 0 726700 -409.6315 -409.6315 -8.057183e-06 -0.00036218625 0.00035830105 -2.0286352e-05 -409.6315 0 726800 -409.6315 -409.6315 -1.9538821e-07 -2.2956529e-07 -2.4066479e-07 -1.1593455e-07 -409.6315 0 726900 -409.6315 -409.6315 5.5732747e-09 5.3256822e-10 2.1667958e-09 1.402046e-08 -409.6315 0 726948 -409.6315 -409.6315 -7.745207e-09 -5.2202803e-09 -5.134491e-10 -1.7501891e-08 -409.6315 0 Loop time of 0.435541 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.63049012 -409.631495329 -409.631495329 Force two-norm initial, final = 0.428453 1.60199e-11 Force max component initial, final = 0.404204 1.50126e-11 Final line search alpha, max atom move = 1 1.50126e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35093 | 0.35093 | 0.35093 | 0.0 | 80.57 Neigh | 0.021058 | 0.021058 | 0.021058 | 0.0 | 4.83 Comm | 0.015523 | 0.015523 | 0.015523 | 0.0 | 3.56 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.15 Other | | 0.04725 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726948 -409.68078 -409.68078 -171.36806 118.3576 -10.973036 -621.48875 -409.68078 0 727000 -409.6825 -409.6825 75.968445 83.147984 74.431041 70.326311 -409.6825 0 727100 -409.68255 -409.68255 5.6921454 3.2092937 6.9510503 6.9160922 -409.68255 0 727200 -409.68255 -409.68255 -0.45745948 0.15839564 -2.2168093 0.68603523 -409.68255 0 727300 -409.68255 -409.68255 0.086680882 0.82712028 0.91387868 -1.4809563 -409.68255 0 727400 -409.68255 -409.68255 -0.04532725 -0.065497653 -0.054576 -0.015908097 -409.68255 0 727500 -409.68255 -409.68255 -0.00069878912 -0.001184407 0.00085525353 -0.0017672139 -409.68255 0 727600 -409.68255 -409.68255 -1.9527763e-06 6.8388052e-06 2.4736465e-06 -1.5170781e-05 -409.68255 0 727700 -409.68255 -409.68255 3.5189029e-07 2.3848977e-07 4.3835602e-07 3.7882508e-07 -409.68255 0 727777 -409.68255 -409.68255 -5.0693116e-09 -4.6461568e-09 -9.3166238e-09 -1.2451541e-09 -409.68255 0 Loop time of 0.56687 on 1 procs for 829 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.680782956 -409.682551182 -409.682551182 Force two-norm initial, final = 0.565194 1.23023e-11 Force max component initial, final = 0.53299 7.98863e-12 Final line search alpha, max atom move = 1 7.98863e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46361 | 0.46361 | 0.46361 | 0.0 | 81.78 Neigh | 0.020478 | 0.020478 | 0.020478 | 0.0 | 3.61 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 3.55 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.15 Other | | 0.06163 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727777 -409.74309 -409.74309 -229.19339 135.42135 -48.731218 -774.27031 -409.74309 0 727800 -409.74563 -409.74563 -98.902317 -177.1271 -102.83392 -16.745926 -409.74563 0 727900 -409.74589 -409.74589 -2.3172148 -0.32214287 -2.1246697 -4.5048317 -409.74589 0 728000 -409.7459 -409.7459 1.0407464 1.3016193 0.15443231 1.6661875 -409.7459 0 728100 -409.7459 -409.7459 0.042486994 0.1759981 0.10762019 -0.1561573 -409.7459 0 728200 -409.7459 -409.7459 0.00025207487 -0.00054468228 -0.00039682797 0.0016977349 -409.7459 0 728300 -409.7459 -409.7459 5.6462938e-08 1.9644236e-07 5.205127e-08 -7.9104813e-08 -409.7459 0 728400 -409.7459 -409.7459 5.4604458e-09 2.0094184e-09 5.586821e-09 8.785098e-09 -409.7459 0 728485 -409.7459 -409.7459 -1.1081212e-09 -2.0536476e-09 1.3301307e-09 -2.6008466e-09 -409.7459 0 Loop time of 0.537649 on 1 procs for 708 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743087066 -409.745899098 -409.745899098 Force two-norm initial, final = 0.703793 3.27237e-12 Force max component initial, final = 0.663887 2.23023e-12 Final line search alpha, max atom move = 1 2.23023e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41562 | 0.41562 | 0.41562 | 0.0 | 77.30 Neigh | 0.042409 | 0.042409 | 0.042409 | 0.0 | 7.89 Comm | 0.018831 | 0.018831 | 0.018831 | 0.0 | 3.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.14 Other | | 0.05993 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728485 -409.81754 -409.81754 -265.07743 153.79047 -48.883214 -900.13955 -409.81754 0 728500 -409.82076 -409.82076 -143.81235 -55.240004 -271.82023 -104.3768 -409.82076 0 728600 -409.82135 -409.82135 5.4693013 -7.8790705 -4.2852464 28.572221 -409.82135 0 728700 -409.82137 -409.82137 1.878302 0.61437597 0.50317224 4.5173577 -409.82137 0 728800 -409.82137 -409.82137 0.17156134 0.18825929 0.12582773 0.20059699 -409.82137 0 728828 -409.82137 -409.82137 0.00086616558 -0.031709749 0.021597971 0.012710275 -409.82137 0 Loop time of 0.488228 on 1 procs for 343 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.817535032 -409.821369432 -409.821369432 Force two-norm initial, final = 0.817632 6.53489e-05 Force max component initial, final = 0.771616 2.71698e-05 Final line search alpha, max atom move = 1 2.71698e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38032 | 0.38032 | 0.38032 | 0.0 | 77.90 Neigh | 0.069453 | 0.069453 | 0.069453 | 0.0 | 14.23 Comm | 0.0108 | 0.0108 | 0.0108 | 0.0 | 2.21 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.07 Other | | 0.02722 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728828 -409.90303 -409.90303 -316.6506 142.70774 5.7274876 -1098.387 -409.90303 0 728900 -409.90825 -409.90825 -21.334374 -68.635053 10.281583 -5.6496503 -409.90825 0 729000 -409.90835 -409.90835 3.6187556 4.6048 3.3812018 2.8702651 -409.90835 0 729100 -409.90835 -409.90835 1.8023707 0.26284718 3.3101478 1.8341171 -409.90835 0 729200 -409.90835 -409.90835 -2.433037 -1.6244256 -2.9172593 -2.7574262 -409.90835 0 729300 -409.90835 -409.90835 0.083812145 0.06007401 0.22500714 -0.033644719 -409.90835 0 729307 -409.90835 -409.90835 -0.034315724 -0.055358992 -0.014891984 -0.032696195 -409.90835 0 Loop time of 0.73089 on 1 procs for 479 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903025715 -409.908349497 -409.908349497 Force two-norm initial, final = 0.985794 5.95512e-05 Force max component initial, final = 0.941289 4.74165e-05 Final line search alpha, max atom move = 1 4.74165e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61003 | 0.61003 | 0.61003 | 0.0 | 83.46 Neigh | 0.043665 | 0.043665 | 0.043665 | 0.0 | 5.97 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 1.81 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.06333 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729307 -409.99945 -409.99945 -365.16472 100.18048 7.5067389 -1203.1814 -409.99945 0 729400 -410.00602 -410.00602 1.9059928 3.2585933 3.2116909 -0.7523058 -410.00602 0 729500 -410.00604 -410.00604 -1.1068121 -0.10155391 0.19329321 -3.4121756 -410.00604 0 729600 -410.00604 -410.00604 -0.17150283 -0.09798914 -0.15938822 -0.25713114 -410.00604 0 729700 -410.00604 -410.00604 -0.50056521 -0.087697104 -0.96344857 -0.45054996 -410.00604 0 729800 -410.00604 -410.00604 -0.0024692271 -0.0033480685 -0.0016167347 -0.0024428779 -410.00604 0 729900 -410.00604 -410.00604 -2.4251404e-06 -9.6758192e-06 2.1397479e-06 2.6065014e-07 -410.00604 0 729937 -410.00604 -410.00604 9.6573565e-07 8.2482438e-07 6.7109541e-07 1.4012872e-06 -410.00604 0 Loop time of 0.92414 on 1 procs for 630 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999446237 -410.006043906 -410.006043906 Force two-norm initial, final = 1.07546 1.63568e-09 Force max component initial, final = 1.03075 1.20067e-09 Final line search alpha, max atom move = 1 1.20067e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74546 | 0.74546 | 0.74546 | 0.0 | 80.66 Neigh | 0.06486 | 0.06486 | 0.06486 | 0.0 | 7.02 Comm | 0.043664 | 0.043664 | 0.043664 | 0.0 | 4.72 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.07 Other | | 0.06939 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729937 -410.10408 -410.10408 -313.6105 146.53842 45.740157 -1133.1101 -410.10408 0 730000 -410.11027 -410.11027 26.635504 19.350361 55.96748 4.58867 -410.11027 0 730100 -410.11045 -410.11045 -1.0367282 -2.0135367 0.19332767 -1.2899755 -410.11045 0 730200 -410.11045 -410.11045 -0.086089559 -1.0547125 1.550207 -0.75376313 -410.11045 0 730300 -410.11045 -410.11045 0.00033472522 0.0029374835 0.0054185061 -0.0073518139 -410.11045 0 730400 -410.11045 -410.11045 0.00010679287 -0.0013171694 -0.00019455982 0.0018321078 -410.11045 0 730500 -410.11045 -410.11045 8.5481638e-05 9.8787472e-05 7.634154e-05 8.13159e-05 -410.11045 0 730581 -410.11045 -410.11045 -9.1964715e-07 -1.4861077e-06 -3.219168e-07 -9.5091695e-07 -410.11045 0 Loop time of 0.649178 on 1 procs for 644 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104081841 -410.110450979 -410.110450979 Force two-norm initial, final = 1.02418 1.55057e-09 Force max component initial, final = 0.970353 1.27195e-09 Final line search alpha, max atom move = 1 1.27195e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51245 | 0.51245 | 0.51245 | 0.0 | 78.94 Neigh | 0.051064 | 0.051064 | 0.051064 | 0.0 | 7.87 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 2.62 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.06788 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730581 -410.20964 -410.20964 -291.89788 106.91759 57.001284 -1039.6125 -410.20964 0 730600 -410.2154 -410.2154 -16.178306 -10.672351 -39.848575 1.9860089 -410.2154 0 730700 -410.21608 -410.21608 -1.861851 13.413535 -9.9990794 -9.0000082 -410.21608 0 730800 -410.2161 -410.2161 -0.34500217 -0.22071408 -0.078520732 -0.7357717 -410.2161 0 730900 -410.2161 -410.2161 -0.076574749 0.069926103 -0.29428392 -0.0053664299 -410.2161 0 731000 -410.2161 -410.2161 -0.047669552 -0.047237433 -0.056674297 -0.039096928 -410.2161 0 731100 -410.2161 -410.2161 -2.7132657e-05 0.00046548687 -0.00040546628 -0.00014141856 -410.2161 0 731200 -410.2161 -410.2161 -1.7318177e-06 -1.8186296e-06 -2.0259082e-06 -1.3509153e-06 -410.2161 0 731279 -410.2161 -410.2161 1.4807003e-07 7.9090129e-07 -4.4863218e-07 1.0194097e-07 -410.2161 0 Loop time of 0.507719 on 1 procs for 698 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.209644212 -410.216101505 -410.216101505 Force two-norm initial, final = 0.944475 7.88889e-10 Force max component initial, final = 0.890006 6.76727e-10 Final line search alpha, max atom move = 1 6.76727e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39154 | 0.39154 | 0.39154 | 0.0 | 77.12 Neigh | 0.048027 | 0.048027 | 0.048027 | 0.0 | 9.46 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 3.63 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.13 Other | | 0.04889 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731279 -410.31278 -410.31278 -278.82333 48.319143 94.810274 -979.59941 -410.31278 0 731300 -410.31773 -410.31773 52.625909 -4.1403295 34.982543 127.03551 -410.31773 0 731400 -410.31824 -410.31824 1.3954442 8.5235114 -1.7371573 -2.6000214 -410.31824 0 731500 -410.31825 -410.31825 -0.4713423 0.13703019 -0.89316543 -0.65789166 -410.31825 0 731600 -410.31825 -410.31825 -0.035758855 -0.016289089 0.10602099 -0.19700847 -410.31825 0 731700 -410.31825 -410.31825 -0.021868346 -0.015908204 -0.031664059 -0.018032774 -410.31825 0 731800 -410.31825 -410.31825 0.00029410501 0.00091736421 -0.00063286338 0.0005978142 -410.31825 0 731900 -410.31825 -410.31825 0.00020794453 0.0006500108 -2.076001e-05 -5.4171918e-06 -410.31825 0 732000 -410.31825 -410.31825 -1.4046595e-05 -2.1285982e-05 -7.0806837e-06 -1.3773121e-05 -410.31825 0 732100 -410.31825 -410.31825 2.836847e-09 5.2579581e-09 -1.7160378e-08 2.0412961e-08 -410.31825 0 732145 -410.31825 -410.31825 -4.8856467e-09 -7.1595386e-09 -4.8439064e-09 -2.6534953e-09 -410.31825 0 Loop time of 0.825716 on 1 procs for 866 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312779781 -410.318248164 -410.318248164 Force two-norm initial, final = 0.89048 8.04474e-12 Force max component initial, final = 0.838364 6.12461e-12 Final line search alpha, max atom move = 1 6.12461e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70984 | 0.70984 | 0.70984 | 0.0 | 85.97 Neigh | 0.031145 | 0.031145 | 0.031145 | 0.0 | 3.77 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 2.56 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.10 Other | | 0.06258 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732145 -410.40523 -410.40523 -222.64938 7.2226838 162.4458 -837.61662 -410.40523 0 732200 -410.40947 -410.40947 -40.516039 -58.823657 -6.9543487 -55.770112 -410.40947 0 732300 -410.40961 -410.40961 -1.276095 -0.72994276 -1.3941563 -1.7041859 -410.40961 0 732400 -410.40961 -410.40961 0.06727803 0.7187344 -0.23450715 -0.28239315 -410.40961 0 732500 -410.40961 -410.40961 0.018953278 0.021282252 0.015540963 0.020036618 -410.40961 0 732600 -410.40961 -410.40961 -0.0012265864 -0.00097137814 -0.0014898099 -0.0012185711 -410.40961 0 732700 -410.40961 -410.40961 -2.4347013e-07 -3.0141503e-06 2.6633896e-06 -3.796497e-07 -410.40961 0 732800 -410.40961 -410.40961 1.9448396e-08 2.5795761e-08 1.6832934e-08 1.5716492e-08 -410.40961 0 732862 -410.40961 -410.40961 7.1159025e-09 8.5715398e-09 2.1844926e-08 -9.0687586e-09 -410.40961 0 Loop time of 0.508704 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405228033 -410.409607702 -410.409607702 Force two-norm initial, final = 0.771452 2.17476e-11 Force max component initial, final = 0.71667 1.86841e-11 Final line search alpha, max atom move = 1 1.86841e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40679 | 0.40679 | 0.40679 | 0.0 | 79.97 Neigh | 0.029136 | 0.029136 | 0.029136 | 0.0 | 5.73 Comm | 0.018261 | 0.018261 | 0.018261 | 0.0 | 3.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.14 Other | | 0.05367 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732862 -410.48058 -410.48058 -171.26603 -78.519953 216.01555 -651.29368 -410.48058 0 732900 -410.48307 -410.48307 -19.139138 -69.704559 -15.899311 28.186456 -410.48307 0 733000 -410.48316 -410.48316 -0.54275166 -0.90116625 5.1233519 -5.8504406 -410.48316 0 733100 -410.48317 -410.48317 -0.44149872 -0.68358086 0.22863284 -0.86954815 -410.48317 0 733200 -410.48317 -410.48317 -0.32876426 -0.13084403 -0.33534741 -0.52010136 -410.48317 0 733300 -410.48317 -410.48317 -0.43581327 -0.1083473 -0.77977938 -0.41931314 -410.48317 0 733400 -410.48317 -410.48317 -0.1130683 -0.29538512 -0.1611817 0.11736193 -410.48317 0 733500 -410.48317 -410.48317 -0.088216046 -0.078628999 -0.28685765 0.10083851 -410.48317 0 733600 -410.48317 -410.48317 0.016662863 -0.020313602 0.061173874 0.009128319 -410.48317 0 733700 -410.48317 -410.48317 3.136199e-05 -0.00022762906 -4.1741823e-06 0.00032588921 -410.48317 0 733710 -410.48317 -410.48317 3.2129728e-05 0.0001248907 0.000306794 -0.00033529552 -410.48317 0 Loop time of 0.808182 on 1 procs for 848 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48058345 -410.483166155 -410.483166155 Force two-norm initial, final = 0.623658 5.45428e-07 Force max component initial, final = 0.557124 2.86874e-07 Final line search alpha, max atom move = 1 2.86874e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6765 | 0.6765 | 0.6765 | 0.0 | 83.71 Neigh | 0.027664 | 0.027664 | 0.027664 | 0.0 | 3.42 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 3.11 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.11 Other | | 0.07782 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733710 -410.53232 -410.53232 -148.07273 -203.23 267.25403 -508.24221 -410.53232 0 733800 -410.53373 -410.53373 11.860702 18.546806 22.346737 -5.3114363 -410.53373 0 733900 -410.53374 -410.53374 -1.7191831 -2.0173878 -2.5378186 -0.60234272 -410.53374 0 734000 -410.53374 -410.53374 -0.45734012 -0.21386073 -0.96901703 -0.1891426 -410.53374 0 734100 -410.53374 -410.53374 -0.031095185 -0.078247889 -0.035793874 0.020756209 -410.53374 0 734200 -410.53374 -410.53374 0.0066939164 -0.017712731 0.014315676 0.023478805 -410.53374 0 734300 -410.53374 -410.53374 4.8254778e-05 0.00069117756 -0.00014570214 -0.00040071108 -410.53374 0 734352 -410.53374 -410.53374 7.219145e-05 -0.0004223997 0.00065066737 -1.1693318e-05 -410.53374 0 Loop time of 0.566718 on 1 procs for 642 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.532320502 -410.533737444 -410.533737444 Force two-norm initial, final = 0.540078 6.7106e-07 Force max component initial, final = 0.434694 5.56309e-07 Final line search alpha, max atom move = 1 5.56309e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47944 | 0.47944 | 0.47944 | 0.0 | 84.60 Neigh | 0.018162 | 0.018162 | 0.018162 | 0.0 | 3.20 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 2.66 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.11 Other | | 0.0533 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734352 -410.55842 -410.55842 -74.439326 -284.34176 311.65856 -250.63477 -410.55842 0 734400 -410.55883 -410.55883 -10.694047 1.2151191 -7.3393221 -25.957938 -410.55883 0 734500 -410.55884 -410.55884 -0.8621551 0.013689499 -1.6506617 -0.94949313 -410.55884 0 734600 -410.55884 -410.55884 1.104158 1.2182308 1.0157573 1.0784859 -410.55884 0 734700 -410.55884 -410.55884 -0.00063944424 -0.013135784 -0.024959139 0.036176591 -410.55884 0 734800 -410.55884 -410.55884 -0.0067852258 -0.0066434263 -0.0085292117 -0.0051830395 -410.55884 0 Loop time of 0.301222 on 1 procs for 448 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558423511 -410.558841446 -410.558841446 Force two-norm initial, final = 0.425911 1.02947e-05 Force max component initial, final = 0.266528 7.29163e-06 Final line search alpha, max atom move = 1 7.29163e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25042 | 0.25042 | 0.25042 | 0.0 | 83.14 Neigh | 0.0072868 | 0.0072868 | 0.0072868 | 0.0 | 2.42 Comm | 0.010415 | 0.010415 | 0.010415 | 0.0 | 3.46 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.15 Other | | 0.03258 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734800 -410.55974 -410.55974 -3.5717926 -345.49228 341.11163 -6.3347327 -410.55974 0 734900 -410.55984 -410.55984 1.5372508 1.9644803 1.2066018 1.4406703 -410.55984 0 735000 -410.55985 -410.55985 -1.3222116 -2.8390421 -1.2547799 0.12718713 -410.55985 0 735100 -410.55985 -410.55985 -0.30445999 -0.0086473351 -0.6859839 -0.21874873 -410.55985 0 735200 -410.55985 -410.55985 0.056467223 0.054049852 0.16084099 -0.045489171 -410.55985 0 735257 -410.55985 -410.55985 0.16130411 0.09142904 0.12442884 0.26805445 -410.55985 0 Loop time of 0.297237 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559737494 -410.559845731 -410.559845731 Force two-norm initial, final = 0.415621 0.000272776 Force max component initial, final = 0.295445 0.000229225 Final line search alpha, max atom move = 1 0.000229225 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25117 | 0.25117 | 0.25117 | 0.0 | 84.50 Neigh | 0.0026407 | 0.0026407 | 0.0026407 | 0.0 | 0.89 Comm | 0.010128 | 0.010128 | 0.010128 | 0.0 | 3.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.14 Other | | 0.0328 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735257 -410.54086 -410.54086 56.013671 -378.9202 351.28073 195.68048 -410.54086 0 735300 -410.54116 -410.54116 -4.3617763 -4.765031 -3.0656337 -5.2546643 -410.54116 0 735400 -410.54117 -410.54117 0.21741948 -0.077033934 0.56803131 0.16126106 -410.54117 0 735500 -410.54117 -410.54117 0.020763282 -0.05113533 0.10212886 0.011296321 -410.54117 0 735600 -410.54117 -410.54117 0.090832727 0.033701767 0.068315432 0.17048098 -410.54117 0 735700 -410.54117 -410.54117 0.0012278296 0.0012231178 0.0032109294 -0.00075055846 -410.54117 0 735800 -410.54117 -410.54117 0.00027510707 0.0003902726 0.00022698397 0.00020806464 -410.54117 0 735900 -410.54117 -410.54117 1.4902718e-06 -9.3748793e-07 -1.044352e-07 5.5127386e-06 -410.54117 0 736000 -410.54117 -410.54117 3.1915898e-08 6.1282335e-08 -3.1248771e-07 3.4695307e-07 -410.54117 0 736100 -410.54117 -410.54117 -2.0901486e-09 -5.7407519e-09 -8.7866498e-09 8.2569558e-09 -410.54117 0 736200 -410.54117 -410.54117 4.7657399e-09 1.8284411e-09 4.3384499e-09 8.1303287e-09 -410.54117 0 736276 -410.54117 -410.54117 -1.9708012e-09 -1.7236001e-09 3.0205985e-10 -4.4908633e-09 -410.54117 0 Loop time of 1.08632 on 1 procs for 1019 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540862786 -410.541166358 -410.541166358 Force two-norm initial, final = 0.475863 4.37779e-12 Force max component initial, final = 0.32403 3.84009e-12 Final line search alpha, max atom move = 1 3.84009e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90874 | 0.90874 | 0.90874 | 0.0 | 83.65 Neigh | 0.0077152 | 0.0077152 | 0.0077152 | 0.0 | 0.71 Comm | 0.03418 | 0.03418 | 0.03418 | 0.0 | 3.15 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.09 Other | | 0.1345 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736276 -410.50829 -410.50829 98.127395 -382.83221 340.99289 336.2215 -410.50829 0 736300 -410.5089 -410.5089 8.5495706 17.83505 11.006389 -3.192727 -410.5089 0 736400 -410.50895 -410.50895 -0.70205046 -0.53604408 -1.678513 0.10840567 -410.50895 0 736500 -410.50895 -410.50895 -0.0017358788 0.037188859 -0.019681378 -0.022715117 -410.50895 0 736600 -410.50895 -410.50895 -0.001933074 -0.0050717131 0.0020787811 -0.0028062899 -410.50895 0 736700 -410.50895 -410.50895 -2.3926033e-07 5.1739897e-06 -1.1640865e-06 -4.7276842e-06 -410.50895 0 736702 -410.50895 -410.50895 1.6789943e-08 -3.2673813e-06 1.2475536e-06 2.0701975e-06 -410.50895 0 Loop time of 0.521615 on 1 procs for 426 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.508290623 -410.50895069 -410.50895069 Force two-norm initial, final = 0.532732 5.73236e-09 Force max component initial, final = 0.327389 2.79534e-09 Final line search alpha, max atom move = 0.5 1.39767e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42956 | 0.42956 | 0.42956 | 0.0 | 82.35 Neigh | 0.017009 | 0.017009 | 0.017009 | 0.0 | 3.26 Comm | 0.010158 | 0.010158 | 0.010158 | 0.0 | 1.95 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.08 Other | | 0.06438 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736702 -410.46876 -410.46876 121.41541 -359.67042 313.06362 410.85303 -410.46876 0 736800 -410.46966 -410.46966 -2.8707598 -3.3566828 -1.5590168 -3.6965796 -410.46966 0 736900 -410.46966 -410.46966 0.6937745 1.247238 0.40166772 0.43241776 -410.46966 0 737000 -410.46966 -410.46966 0.041369126 0.062332129 -0.0018226244 0.063597873 -410.46966 0 737100 -410.46966 -410.46966 -6.1398161e-06 -2.6460591e-05 -3.0193536e-05 3.8234678e-05 -410.46966 0 737156 -410.46966 -410.46966 -7.7022501e-09 8.1107632e-08 -2.7977687e-07 1.7556249e-07 -410.46966 0 Loop time of 0.287491 on 1 procs for 454 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468762261 -410.469664478 -410.469664478 Force two-norm initial, final = 0.550273 3.31547e-10 Force max component initial, final = 0.351377 2.3925e-10 Final line search alpha, max atom move = 1 2.3925e-10 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23531 | 0.23531 | 0.23531 | 0.0 | 81.85 Neigh | 0.01329 | 0.01329 | 0.01329 | 0.0 | 4.62 Comm | 0.0099878 | 0.0099878 | 0.0099878 | 0.0 | 3.47 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.13 Other | | 0.02846 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737156 -410.42817 -410.42817 126.99436 -314.93129 271.48152 424.43285 -410.42817 0 737200 -410.42907 -410.42907 3.7767733 1.765532 -1.5625676 11.127355 -410.42907 0 737300 -410.42909 -410.42909 1.4922933 1.2289624 5.4076162 -2.1596988 -410.42909 0 737400 -410.42909 -410.42909 1.3654225 0.93614588 3.6318546 -0.4717331 -410.42909 0 737500 -410.42909 -410.42909 0.83973985 0.64047949 -0.079423864 1.9581639 -410.42909 0 737600 -410.42909 -410.42909 -0.093175495 -0.105601 -0.013739922 -0.16018556 -410.42909 0 737648 -410.42909 -410.42909 -0.00077549149 -0.00066234692 -0.00028554348 -0.0013785841 -410.42909 0 Loop time of 0.329998 on 1 procs for 492 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428167966 -410.429089241 -410.429089241 Force two-norm initial, final = 0.52146 2.1383e-06 Force max component initial, final = 0.363024 1.179e-06 Final line search alpha, max atom move = 1 1.179e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2675 | 0.2675 | 0.2675 | 0.0 | 81.06 Neigh | 0.015665 | 0.015665 | 0.015665 | 0.0 | 4.75 Comm | 0.01169 | 0.01169 | 0.01169 | 0.0 | 3.54 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.13 Other | | 0.03461 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737648 -410.39129 -410.39129 66.737258 -260.46993 185.11233 275.56937 -410.39129 0 737700 -410.39186 -410.39186 1.5309003 -4.460774 4.4479458 4.605529 -410.39186 0 737800 -410.39188 -410.39188 -2.0395649 0.95500075 -3.6832341 -3.3904613 -410.39188 0 737900 -410.39188 -410.39188 -0.33709826 -1.6596349 -1.7444264 2.3927665 -410.39188 0 738000 -410.39188 -410.39188 -0.23964103 -0.04785151 -0.10332745 -0.56774413 -410.39188 0 738100 -410.39188 -410.39188 -0.032023117 -0.013044848 -0.033587968 -0.049436535 -410.39188 0 738200 -410.39188 -410.39188 -0.089235681 -0.095089041 -0.17822838 0.0056103773 -410.39188 0 738300 -410.39188 -410.39188 -0.0011988937 -0.0017146505 -0.0017050321 -0.0001769986 -410.39188 0 738400 -410.39188 -410.39188 0.00016502496 7.7333844e-05 -7.9779923e-05 0.00049752096 -410.39188 0 738500 -410.39188 -410.39188 -2.2468279e-09 -6.6944475e-09 -8.7402166e-09 8.6941804e-09 -410.39188 0 738554 -410.39188 -410.39188 1.3535703e-08 1.4971495e-08 -1.8876536e-09 2.7523268e-08 -410.39188 0 Loop time of 0.651176 on 1 procs for 906 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391289403 -410.391878949 -410.391878949 Force two-norm initial, final = 0.374269 3.63985e-11 Force max component initial, final = 0.235722 2.35414e-11 Final line search alpha, max atom move = 1 2.35414e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55511 | 0.55511 | 0.55511 | 0.0 | 85.25 Neigh | 0.01099 | 0.01099 | 0.01099 | 0.0 | 1.69 Comm | 0.020252 | 0.020252 | 0.020252 | 0.0 | 3.11 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.13 Other | | 0.06381 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738554 -410.3615 -410.3615 79.236707 -143.00427 142.54685 238.16754 -410.3615 0 738600 -410.36195 -410.36195 -1.0899706 -7.7675164 12.120826 -7.6232214 -410.36195 0 738700 -410.36197 -410.36197 -1.6693976 -3.231451 -0.28352375 -1.493218 -410.36197 0 738800 -410.36197 -410.36197 -0.023277141 -0.20170778 0.10868962 0.023186738 -410.36197 0 738900 -410.36197 -410.36197 -0.00029081426 -0.00032199186 -0.0015855745 0.0010351236 -410.36197 0 739000 -410.36197 -410.36197 4.062382e-08 -6.4288701e-08 1.2623037e-07 5.9929788e-08 -410.36197 0 739100 -410.36197 -410.36197 -5.9490152e-10 -7.5163448e-09 -2.6901413e-10 6.0006543e-09 -410.36197 0 739197 -410.36197 -410.36197 5.5679334e-09 1.0882444e-08 1.1047196e-09 4.7166366e-09 -410.36197 0 Loop time of 0.502426 on 1 procs for 643 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361502936 -410.361969737 -410.361969737 Force two-norm initial, final = 0.279412 1.03261e-11 Force max component initial, final = 0.20374 9.31134e-12 Final line search alpha, max atom move = 1 9.31134e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37329 | 0.37329 | 0.37329 | 0.0 | 74.30 Neigh | 0.070646 | 0.070646 | 0.070646 | 0.0 | 14.06 Comm | 0.014308 | 0.014308 | 0.014308 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.12 Other | | 0.04345 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739197 -410.34235 -410.34235 62.71374 -24.422382 80.383584 132.18002 -410.34235 0 739200 -410.34237 -410.34237 124.2445 109.49417 64.171544 199.06778 -410.34237 0 739300 -410.34252 -410.34252 0.60078479 1.3069184 0.6477717 -0.1523357 -410.34252 0 739400 -410.34252 -410.34252 0.0035021073 -0.10315398 0.067098098 0.046562201 -410.34252 0 739500 -410.34252 -410.34252 -0.0055601055 -0.0076102225 -0.0019034748 -0.0071666193 -410.34252 0 739525 -410.34252 -410.34252 -0.0029717711 -0.0035442015 -0.0061634901 0.00079237827 -410.34252 0 Loop time of 0.213616 on 1 procs for 328 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342353124 -410.342517244 -410.342517244 Force two-norm initial, final = 0.145104 6.25853e-06 Force max component initial, final = 0.113084 5.2732e-06 Final line search alpha, max atom move = 1 5.2732e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17438 | 0.17438 | 0.17438 | 0.0 | 81.63 Neigh | 0.009058 | 0.009058 | 0.009058 | 0.0 | 4.24 Comm | 0.0074651 | 0.0074651 | 0.0074651 | 0.0 | 3.49 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.13 Other | | 0.02236 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739525 -410.33429 -410.33429 51.825896 0.36255835 46.729139 108.38599 -410.33429 0 739600 -410.33435 -410.33435 -4.5506831 -4.5325606 -5.6487025 -3.4707861 -410.33435 0 739700 -410.33435 -410.33435 1.1998533 1.0011786 1.7995819 0.79879936 -410.33435 0 739800 -410.33435 -410.33435 0.044843628 -0.13140362 0.16927945 0.096655051 -410.33435 0 739900 -410.33435 -410.33435 -0.0069447265 -0.11889839 0.067503787 0.03056042 -410.33435 0 740000 -410.33435 -410.33435 -0.010584897 -0.0028211589 -0.028781351 -0.00015218243 -410.33435 0 740100 -410.33435 -410.33435 -2.6739716e-05 -3.7567935e-05 -0.00011114358 6.8492367e-05 -410.33435 0 740170 -410.33435 -410.33435 -2.4656486e-06 -4.4563853e-06 1.2591212e-05 -1.5531773e-05 -410.33435 0 Loop time of 0.394509 on 1 procs for 645 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334289077 -410.334349899 -410.334349899 Force two-norm initial, final = 0.105213 1.814e-08 Force max component initial, final = 0.0927318 1.32885e-08 Final line search alpha, max atom move = 1 1.32885e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3331 | 0.3331 | 0.3331 | 0.0 | 84.44 Neigh | 0.0045526 | 0.0045526 | 0.0045526 | 0.0 | 1.15 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 3.40 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.15 Other | | 0.04274 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740170 -410.33655 -410.33655 -16.310499 4.8326728 -20.408357 -33.355811 -410.33655 0 740200 -410.33656 -410.33656 -0.2839806 -0.54332894 -0.79645238 0.48783951 -410.33656 0 740300 -410.33656 -410.33656 -0.089520557 -0.046050069 -1.1629168 0.94040518 -410.33656 0 740400 -410.33656 -410.33656 0.056294352 -0.14967513 -0.68954765 1.0081058 -410.33656 0 740500 -410.33656 -410.33656 -0.206228 -0.33427975 0.029829696 -0.31423396 -410.33656 0 740600 -410.33656 -410.33656 0.012331745 0.088983513 0.088688563 -0.14067684 -410.33656 0 740700 -410.33656 -410.33656 0.00076048844 -0.0068779637 0.033451578 -0.024292149 -410.33656 0 740800 -410.33656 -410.33656 0.00022263181 -0.001488099 0.0027481229 -0.00059212843 -410.33656 0 740900 -410.33656 -410.33656 1.6954395e-05 0.00090929775 -0.00093844826 8.001369e-05 -410.33656 0 741000 -410.33656 -410.33656 3.994607e-09 -2.2023491e-08 -5.0704091e-11 3.4058016e-08 -410.33656 0 741100 -410.33656 -410.33656 -1.3405829e-08 -1.7755085e-08 -2.6204875e-08 3.742472e-09 -410.33656 0 741200 -410.33656 -410.33656 3.4939568e-09 2.6991332e-09 6.1351058e-09 1.6476315e-09 -410.33656 0 741300 -410.33656 -410.33656 1.697991e-09 -2.0627287e-09 5.5084091e-09 1.6482925e-09 -410.33656 0 741307 -410.33656 -410.33656 -3.9397317e-09 -3.7380318e-09 -5.0486336e-09 -3.0325296e-09 -410.33656 0 Loop time of 0.710552 on 1 procs for 1137 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336545567 -410.336561882 -410.336561882 Force two-norm initial, final = 0.0373838 6.11853e-12 Force max component initial, final = 0.0285394 4.31958e-12 Final line search alpha, max atom move = 1 4.31958e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6107 | 0.6107 | 0.6107 | 0.0 | 85.95 Neigh | 0.0037081 | 0.0037081 | 0.0037081 | 0.0 | 0.52 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 3.20 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.14 Other | | 0.07217 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741307 -410.34983 -410.34983 -68.915909 33.571885 -82.286953 -158.03266 -410.34983 0 741400 -410.34997 -410.34997 1.1286554 0.898746 1.1997454 1.2874747 -410.34997 0 741500 -410.34997 -410.34997 1.1507205 0.7486462 1.5573982 1.146117 -410.34997 0 741600 -410.34997 -410.34997 0.022589479 -0.020008547 0.076187258 0.011589725 -410.34997 0 741612 -410.34997 -410.34997 0.00080798173 0.0015546032 -0.00098973897 0.001859081 -410.34997 0 Loop time of 0.341814 on 1 procs for 305 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349829996 -410.349971439 -410.349971439 Force two-norm initial, final = 0.162227 4.88774e-06 Force max component initial, final = 0.135211 1.59063e-06 Final line search alpha, max atom move = 1 1.59063e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2882 | 0.2882 | 0.2882 | 0.0 | 84.32 Neigh | 0.015678 | 0.015678 | 0.015678 | 0.0 | 4.59 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 4.30 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.09 Other | | 0.02288 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741612 -410.37354 -410.37354 -115.37578 69.50821 -147.35631 -268.27924 -410.37354 0 741700 -410.37393 -410.37393 -4.6619131 -5.5028808 -2.7918269 -5.6910315 -410.37393 0 741800 -410.37394 -410.37394 -1.4720094 -1.8789136 -1.4684117 -1.0687029 -410.37394 0 741900 -410.37394 -410.37394 -1.888514 -2.0357663 -2.8766843 -0.75309133 -410.37394 0 742000 -410.37394 -410.37394 -0.23827024 -0.52714311 -0.13494547 -0.05272214 -410.37394 0 742100 -410.37394 -410.37394 -0.085942073 -0.1693733 -0.1184576 0.030004677 -410.37394 0 742200 -410.37394 -410.37394 -0.041378257 -0.058599102 -0.084127421 0.018591751 -410.37394 0 742300 -410.37394 -410.37394 -0.056934531 -0.029835598 -0.058751824 -0.08221617 -410.37394 0 742400 -410.37394 -410.37394 -7.1842275e-05 0.0001691766 -0.00048545337 0.00010074995 -410.37394 0 742500 -410.37394 -410.37394 1.4776681e-08 8.6156899e-07 4.5727006e-07 -1.274509e-06 -410.37394 0 742600 -410.37394 -410.37394 -2.6533655e-09 -5.2378233e-09 -8.2563275e-09 5.5340542e-09 -410.37394 0 742625 -410.37394 -410.37394 2.5017379e-09 -3.3612046e-09 1.2637319e-08 -1.7709008e-09 -410.37394 0 Loop time of 0.893067 on 1 procs for 1013 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37354244 -410.373940124 -410.373940124 Force two-norm initial, final = 0.279832 1.65081e-11 Force max component initial, final = 0.229525 1.08113e-11 Final line search alpha, max atom move = 1 1.08113e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73098 | 0.73098 | 0.73098 | 0.0 | 81.85 Neigh | 0.029819 | 0.029819 | 0.029819 | 0.0 | 3.34 Comm | 0.030592 | 0.030592 | 0.030592 | 0.0 | 3.43 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.11 Other | | 0.1006 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742625 -410.40544 -410.40544 -95.52057 227.03028 -191.07194 -322.52005 -410.40544 0 742700 -410.40603 -410.40603 0.26595715 4.5608922 -2.7769964 -0.98602435 -410.40603 0 742800 -410.40603 -410.40603 0.43244141 1.1412706 0.64567486 -0.4896212 -410.40603 0 742900 -410.40603 -410.40603 0.12328548 -0.34811979 -0.067912125 0.78588836 -410.40603 0 743000 -410.40603 -410.40603 0.21786782 0.17967607 0.36392196 0.11000542 -410.40603 0 743100 -410.40603 -410.40603 0.00014226621 0.00020126107 0.00023382378 -8.286217e-06 -410.40603 0 743200 -410.40603 -410.40603 7.5264286e-05 7.6712608e-05 0.00010885213 4.0228118e-05 -410.40603 0 743300 -410.40603 -410.40603 1.9908177e-07 -3.8469928e-07 3.2901412e-07 6.5293046e-07 -410.40603 0 743313 -410.40603 -410.40603 -2.3664341e-07 -2.2920632e-07 -3.8726206e-07 -9.3461829e-08 -410.40603 0 Loop time of 0.839844 on 1 procs for 688 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405438175 -410.406031677 -410.406031677 Force two-norm initial, final = 0.386612 3.94102e-10 Force max component initial, final = 0.275905 3.31297e-10 Final line search alpha, max atom move = 1 3.31297e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67834 | 0.67834 | 0.67834 | 0.0 | 80.77 Neigh | 0.01067 | 0.01067 | 0.01067 | 0.0 | 1.27 Comm | 0.052488 | 0.052488 | 0.052488 | 0.0 | 6.25 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.05 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.09729 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743313 -410.44164 -410.44164 -106.98768 286.16499 -240.5841 -366.54393 -410.44164 0 743400 -410.44242 -410.44242 8.3824928 9.5905664 6.4879385 9.0689734 -410.44242 0 743500 -410.44243 -410.44243 0.16983634 0.31202484 -0.0028868122 0.20037099 -410.44243 0 743600 -410.44243 -410.44243 0.039566559 0.289041 -0.14127532 -0.029066001 -410.44243 0 743700 -410.44243 -410.44243 0.0013984827 0.0090632998 -0.005100836 0.00023298436 -410.44243 0 743800 -410.44243 -410.44243 0.00026314461 0.00035147123 0.000455338 -1.7375392e-05 -410.44243 0 743850 -410.44243 -410.44243 4.2061888e-05 5.2287731e-05 -1.0253228e-05 8.4151161e-05 -410.44243 0 Loop time of 0.450919 on 1 procs for 537 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441642553 -410.442427663 -410.442427663 Force two-norm initial, final = 0.460601 8.56434e-08 Force max component initial, final = 0.313541 7.19899e-08 Final line search alpha, max atom move = 1 7.19899e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33617 | 0.33617 | 0.33617 | 0.0 | 74.55 Neigh | 0.01948 | 0.01948 | 0.01948 | 0.0 | 4.32 Comm | 0.028747 | 0.028747 | 0.028747 | 0.0 | 6.38 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.12 Other | | 0.06591 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743850 -410.47804 -410.47804 -105.70121 332.63922 -282.98687 -366.75598 -410.47804 0 743900 -410.47896 -410.47896 -7.4576378 -7.6336655 3.8251091 -18.564357 -410.47896 0 744000 -410.47899 -410.47899 -7.184362 -11.595167 -7.0999364 -2.857983 -410.47899 0 744100 -410.479 -410.479 0.97750871 -0.099033684 0.97026187 2.061298 -410.479 0 744200 -410.479 -410.479 -0.23317788 -0.39287437 -0.26265159 -0.044007675 -410.479 0 744300 -410.479 -410.479 -0.0077609272 0.0011977812 0.005019785 -0.029500348 -410.479 0 744400 -410.479 -410.479 -0.027125613 -0.01135953 -0.03502535 -0.034991958 -410.479 0 744500 -410.479 -410.479 -0.0013060118 -0.00073428215 -0.0015556952 -0.0016280582 -410.479 0 744600 -410.479 -410.479 -0.00093453862 -0.0010816075 -0.0010947615 -0.00062724687 -410.479 0 744700 -410.479 -410.479 5.7856259e-09 -1.8522383e-07 1.9021227e-07 1.236844e-08 -410.479 0 744728 -410.479 -410.479 -6.4407612e-08 -3.5544073e-08 -1.0179551e-07 -5.5883257e-08 -410.479 0 Loop time of 0.574042 on 1 procs for 878 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478036524 -410.478998931 -410.478998931 Force two-norm initial, final = 0.499797 1.04453e-10 Force max component initial, final = 0.313696 8.70721e-11 Final line search alpha, max atom move = 1 8.70721e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46266 | 0.46266 | 0.46266 | 0.0 | 80.60 Neigh | 0.029872 | 0.029872 | 0.029872 | 0.0 | 5.20 Comm | 0.02051 | 0.02051 | 0.02051 | 0.0 | 3.57 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.14 Other | | 0.06004 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744728 -410.51057 -410.51057 -84.666674 369.15515 -315.99914 -307.15603 -410.51057 0 744800 -410.51126 -410.51126 7.0334538 34.423882 -19.247053 5.9235322 -410.51126 0 744900 -410.51129 -410.51129 -8.5976271 -5.8824038 -7.2148566 -12.695621 -410.51129 0 745000 -410.5113 -410.5113 -0.6448435 -2.7293529 3.0054746 -2.2106521 -410.5113 0 745100 -410.5113 -410.5113 0.89961349 1.2099381 0.96632281 0.5225796 -410.5113 0 745200 -410.5113 -410.5113 0.20904291 0.25121798 0.33547003 0.040440724 -410.5113 0 745300 -410.5113 -410.5113 0.028097943 -0.011973327 0.074608044 0.021659112 -410.5113 0 745400 -410.5113 -410.5113 0.01912314 0.025012299 0.065394108 -0.033036988 -410.5113 0 745500 -410.5113 -410.5113 0.00035122894 -0.0016619045 0.003142506 -0.00042691471 -410.5113 0 745600 -410.5113 -410.5113 1.6984317e-07 -8.6581198e-07 1.692505e-06 -3.1716353e-07 -410.5113 0 745700 -410.5113 -410.5113 6.434392e-09 -4.5366819e-09 8.6885219e-09 1.5151336e-08 -410.5113 0 745764 -410.5113 -410.5113 2.2308007e-08 4.1237399e-08 -1.1877466e-08 3.7564089e-08 -410.5113 0 Loop time of 0.913392 on 1 procs for 1036 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510567515 -410.51129744 -410.51129744 Force two-norm initial, final = 0.500783 4.95294e-11 Force max component initial, final = 0.315709 3.52521e-11 Final line search alpha, max atom move = 1 3.52521e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74505 | 0.74505 | 0.74505 | 0.0 | 81.57 Neigh | 0.023206 | 0.023206 | 0.023206 | 0.0 | 2.54 Comm | 0.044065 | 0.044065 | 0.044065 | 0.0 | 4.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.11 Other | | 0.09992 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 63 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745764 -410.53313 -410.53313 -57.966064 376.79899 -337.85346 -212.84372 -410.53313 0 745800 -410.53349 -410.53349 -11.495452 -11.794331 -14.450358 -8.2416679 -410.53349 0 745900 -410.53351 -410.53351 -0.039617111 -0.5016204 0.16369258 0.21907648 -410.53351 0 746000 -410.53351 -410.53351 -0.12012826 -0.18006367 -0.031950245 -0.14837086 -410.53351 0 746100 -410.53351 -410.53351 -0.029830558 0.14356985 -0.16015316 -0.072908363 -410.53351 0 746200 -410.53351 -410.53351 -0.00044932095 0.00088733683 -0.0023441094 0.00010880968 -410.53351 0 746300 -410.53351 -410.53351 -2.2940338e-06 3.430322e-06 9.0977075e-06 -1.9410131e-05 -410.53351 0 746400 -410.53351 -410.53351 -3.0431776e-08 1.9872571e-09 -1.0003579e-07 6.7531995e-09 -410.53351 0 746500 -410.53351 -410.53351 1.5139859e-09 -3.9367724e-09 3.3967164e-09 5.0820138e-09 -410.53351 0 746552 -410.53351 -410.53351 -2.5808546e-09 -2.0515345e-09 -3.3966839e-09 -2.2943454e-09 -410.53351 0 Loop time of 0.476232 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53313078 -410.533508101 -410.533508101 Force two-norm initial, final = 0.474104 4.39412e-12 Force max component initial, final = 0.322213 2.90526e-12 Final line search alpha, max atom move = 1 2.90526e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39993 | 0.39993 | 0.39993 | 0.0 | 83.98 Neigh | 0.0080299 | 0.0080299 | 0.0080299 | 0.0 | 1.69 Comm | 0.016295 | 0.016295 | 0.016295 | 0.0 | 3.42 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.15 Other | | 0.05111 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746552 -410.5392 -410.5392 6.0142965 367.66468 -336.68616 -12.935626 -410.5392 0 746600 -410.53931 -410.53931 1.0946254 -3.6380034 0.59343839 6.3284413 -410.53931 0 746700 -410.53931 -410.53931 -0.62633558 2.0468215 -2.1187803 -1.807048 -410.53931 0 746800 -410.53931 -410.53931 -0.057839606 -0.14035528 0.02504796 -0.058211503 -410.53931 0 746900 -410.53931 -410.53931 -0.00014393253 -2.8227917e-05 0.056367498 -0.056771068 -410.53931 0 746970 -410.53931 -410.53931 -0.0062577348 -0.0025013548 3.3136063e-05 -0.016304986 -410.53931 0 Loop time of 0.347778 on 1 procs for 418 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539198933 -410.539312888 -410.539312888 Force two-norm initial, final = 0.426905 1.41976e-05 Force max component initial, final = 0.314387 1.39425e-05 Final line search alpha, max atom move = 1 1.39425e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30031 | 0.30031 | 0.30031 | 0.0 | 86.35 Neigh | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.18 Comm | 0.018822 | 0.018822 | 0.018822 | 0.0 | 5.41 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.11 Other | | 0.02759 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746970 -410.52349 -410.52349 86.494294 336.85142 -322.30315 244.93461 -410.52349 0 747000 -410.52386 -410.52386 3.2464698 13.220846 -7.0402782 3.5588415 -410.52386 0 747100 -410.52388 -410.52388 -4.2156417 -7.2093768 -2.7204332 -2.717115 -410.52388 0 747200 -410.52388 -410.52388 -0.48559018 -4.918811 3.824205 -0.36216446 -410.52388 0 747300 -410.52388 -410.52388 0.58047299 2.0309375 -1.9018781 1.6123596 -410.52388 0 747400 -410.52388 -410.52388 0.0060599108 0.012080832 0.0057912745 0.00030762621 -410.52388 0 747500 -410.52388 -410.52388 0.0063846921 0.0091941743 0.0041684055 0.0057914966 -410.52388 0 747600 -410.52388 -410.52388 1.6477734e-05 5.3160264e-06 1.6584676e-05 2.7532499e-05 -410.52388 0 747700 -410.52388 -410.52388 2.8474335e-07 -7.5585003e-07 8.302664e-07 7.798137e-07 -410.52388 0 747800 -410.52388 -410.52388 6.0608584e-09 4.6260904e-09 1.00466e-08 3.5098849e-09 -410.52388 0 747836 -410.52388 -410.52388 3.6101949e-09 1.6282777e-09 1.3055222e-09 7.8967849e-09 -410.52388 0 Loop time of 0.880397 on 1 procs for 866 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523494203 -410.523883579 -410.523883579 Force two-norm initial, final = 0.454597 7.9972e-12 Force max component initial, final = 0.288037 6.75206e-12 Final line search alpha, max atom move = 1 6.75206e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74457 | 0.74457 | 0.74457 | 0.0 | 84.57 Neigh | 0.0081565 | 0.0081565 | 0.0081565 | 0.0 | 0.93 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 2.14 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.10 Other | | 0.1078 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747836 -410.48278 -410.48278 163.89528 265.98745 -287.69122 513.38962 -410.48278 0 747900 -410.48396 -410.48396 2.5742932 0.34573893 1.5462433 5.8308972 -410.48396 0 748000 -410.484 -410.484 0.12210839 -1.5002316 5.3246034 -3.4580466 -410.484 0 748100 -410.484 -410.484 -0.025179101 0.16342881 0.21508186 -0.45404797 -410.484 0 748200 -410.484 -410.484 -0.055137616 -0.062759174 -0.032884212 -0.069769463 -410.484 0 748300 -410.484 -410.484 -0.011034382 -0.012136199 -0.0054579092 -0.015509037 -410.484 0 748400 -410.484 -410.484 1.2047752e-06 3.2596757e-05 1.2784861e-05 -4.1767292e-05 -410.484 0 748500 -410.484 -410.484 2.5512269e-08 -1.3782235e-07 9.1189025e-08 1.2317013e-07 -410.484 0 748600 -410.484 -410.484 -5.208975e-09 -5.2987397e-09 -4.7877204e-09 -5.5404648e-09 -410.484 0 748604 -410.484 -410.484 -5.1951268e-09 -1.9306609e-09 -6.540634e-09 -7.1140856e-09 -410.484 0 Loop time of 0.661619 on 1 procs for 768 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482783012 -410.483997188 -410.483997188 Force two-norm initial, final = 0.567696 1.01616e-11 Force max component initial, final = 0.439021 6.08274e-12 Final line search alpha, max atom move = 1 6.08274e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56031 | 0.56031 | 0.56031 | 0.0 | 84.69 Neigh | 0.017771 | 0.017771 | 0.017771 | 0.0 | 2.69 Comm | 0.017457 | 0.017457 | 0.017457 | 0.0 | 2.64 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.10 Other | | 0.0652 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748604 -410.41815 -410.41815 193.30038 145.24756 -247.49395 682.14754 -410.41815 0 748700 -410.42058 -410.42058 10.896151 13.202377 -12.421249 31.907326 -410.42058 0 748800 -410.42058 -410.42058 -1.4004638 -1.4834879 -1.0287325 -1.689171 -410.42058 0 748900 -410.42058 -410.42058 -0.02486347 -0.048384531 0.043983712 -0.07018959 -410.42058 0 749000 -410.42058 -410.42058 -0.019737491 -0.036377937 -0.025211223 0.0023766886 -410.42058 0 749100 -410.42058 -410.42058 -0.00025143466 -0.00013940659 -7.1405705e-05 -0.00054349169 -410.42058 0 749200 -410.42058 -410.42058 3.626003e-07 5.373674e-07 4.1688292e-07 1.3355058e-07 -410.42058 0 749300 -410.42058 -410.42058 -4.6693906e-09 -1.9335097e-09 -5.7153999e-09 -6.3592623e-09 -410.42058 0 749381 -410.42058 -410.42058 2.1845054e-09 3.7797162e-09 1.0382757e-09 1.7355242e-09 -410.42058 0 Loop time of 0.653909 on 1 procs for 777 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41815157 -410.420584879 -410.420584879 Force two-norm initial, final = 0.66351 3.94499e-12 Force max component initial, final = 0.583403 3.23301e-12 Final line search alpha, max atom move = 1 3.23301e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49846 | 0.49846 | 0.49846 | 0.0 | 76.23 Neigh | 0.026867 | 0.026867 | 0.026867 | 0.0 | 4.11 Comm | 0.033222 | 0.033222 | 0.033222 | 0.0 | 5.08 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.09443 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749381 -410.33275 -410.33275 260.56521 52.241148 -195.78568 925.24018 -410.33275 0 749400 -410.33647 -410.33647 -136.61865 -278.70854 32.522339 -163.66974 -410.33647 0 749500 -410.33695 -410.33695 19.656537 12.958232 43.820792 2.1905877 -410.33695 0 749600 -410.33696 -410.33696 1.1213453 0.19602765 1.93836 1.2296481 -410.33696 0 749700 -410.33696 -410.33696 -0.032777403 -0.16554228 -0.55824888 0.62545895 -410.33696 0 749800 -410.33696 -410.33696 0.07108814 0.10866447 0.037995928 0.066604022 -410.33696 0 749900 -410.33696 -410.33696 -0.0069059615 -0.0027167798 -0.0098488245 -0.0081522803 -410.33696 0 749906 -410.33696 -410.33696 -0.00031155793 -0.00048375101 -0.00029569543 -0.00015522736 -410.33696 0 Loop time of 0.403558 on 1 procs for 525 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332750651 -410.336956022 -410.336956022 Force two-norm initial, final = 0.852087 6.82256e-07 Force max component initial, final = 0.791422 4.1391e-07 Final line search alpha, max atom move = 1 4.1391e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30053 | 0.30053 | 0.30053 | 0.0 | 74.47 Neigh | 0.037535 | 0.037535 | 0.037535 | 0.0 | 9.30 Comm | 0.029181 | 0.029181 | 0.029181 | 0.0 | 7.23 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.12 Other | | 0.03573 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749906 -410.2337 -410.2337 311.02544 -32.722038 -143.68973 1109.4881 -410.2337 0 750000 -410.23945 -410.23945 -3.7389022 2.6590723 -3.7326825 -10.143096 -410.23945 0 750100 -410.23946 -410.23946 0.13166769 -0.55284295 -0.83215784 1.7800039 -410.23946 0 750200 -410.23946 -410.23946 -0.030264761 -0.097404057 -0.62715856 0.63376833 -410.23946 0 750300 -410.23946 -410.23946 -0.20420448 -0.10788641 -0.23565223 -0.2690748 -410.23946 0 750400 -410.23946 -410.23946 0.019575707 0.017875547 0.010709999 0.030141577 -410.23946 0 750500 -410.23946 -410.23946 0.0033103556 0.0071805417 -0.0025121453 0.0052626705 -410.23946 0 750600 -410.23946 -410.23946 0.00033710383 -0.0024716125 0.0043757516 -0.0008928276 -410.23946 0 750700 -410.23946 -410.23946 -4.1323335e-08 -4.0160202e-08 -2.5301385e-08 -5.8508417e-08 -410.23946 0 750800 -410.23946 -410.23946 -5.853125e-08 -7.8612411e-08 -8.3667156e-08 -1.3314184e-08 -410.23946 0 750900 -410.23946 -410.23946 -8.686879e-10 5.5240876e-09 -4.1065426e-09 -4.0236087e-09 -410.23946 0 750944 -410.23946 -410.23946 -6.1454021e-09 -8.5554076e-09 -8.619052e-09 -1.2617467e-09 -410.23946 0 Loop time of 0.889313 on 1 procs for 1038 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.233702536 -410.239463189 -410.239463189 Force two-norm initial, final = 1.00674 1.05658e-11 Force max component initial, final = 0.949215 7.37642e-12 Final line search alpha, max atom move = 1 7.37642e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74353 | 0.74353 | 0.74353 | 0.0 | 83.61 Neigh | 0.020462 | 0.020462 | 0.020462 | 0.0 | 2.30 Comm | 0.035856 | 0.035856 | 0.035856 | 0.0 | 4.03 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.11 Other | | 0.08827 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750944 -410.12913 -410.12913 382.94674 -38.413534 -59.126821 1246.3806 -410.12913 0 751000 -410.13603 -410.13603 2.6700851 -3.0007943 12.03741 -1.02636 -410.13603 0 751100 -410.1363 -410.1363 -4.2933916 -10.566271 -0.52937891 -1.7845248 -410.1363 0 751200 -410.13631 -410.13631 0.35111768 0.21072304 0.32940924 0.51322076 -410.13631 0 751300 -410.13631 -410.13631 0.16566153 1.4622879 0.63016514 -1.5954685 -410.13631 0 751400 -410.13631 -410.13631 0.00063661983 0.0053159767 -0.0084851385 0.0050790214 -410.13631 0 751500 -410.13631 -410.13631 2.6307878e-06 2.2752689e-07 4.8562432e-06 2.8085933e-06 -410.13631 0 751600 -410.13631 -410.13631 9.7820605e-08 8.7659071e-08 1.0210807e-07 1.0369467e-07 -410.13631 0 751700 -410.13631 -410.13631 4.9035682e-09 7.9766662e-09 -2.4399069e-09 9.1739454e-09 -410.13631 0 751800 -410.13631 -410.13631 -1.1240901e-08 -1.3509866e-08 -4.8172142e-09 -1.5395623e-08 -410.13631 0 751900 -410.13631 -410.13631 -5.2943212e-09 -3.3911283e-09 -6.7142324e-09 -5.777603e-09 -410.13631 0 751920 -410.13631 -410.13631 1.3003022e-09 1.5783526e-10 4.1166716e-10 3.3314042e-09 -410.13631 0 Loop time of 1.12627 on 1 procs for 976 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.129131893 -410.136305219 -410.136305219 Force two-norm initial, final = 1.12203 3.45654e-12 Force max component initial, final = 1.0666 2.85024e-12 Final line search alpha, max atom move = 1 2.85024e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92501 | 0.92501 | 0.92501 | 0.0 | 82.13 Neigh | 0.032401 | 0.032401 | 0.032401 | 0.0 | 2.88 Comm | 0.045961 | 0.045961 | 0.045961 | 0.0 | 4.08 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.09 Other | | 0.1218 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751920 -410.0266 -410.0266 334.20632 -155.05039 -69.679716 1227.3491 -410.0266 0 752000 -410.03372 -410.03372 -11.420932 -28.718697 47.085857 -52.629957 -410.03372 0 752100 -410.03381 -410.03381 0.35722023 1.2190106 0.98079256 -1.1281424 -410.03381 0 752200 -410.03381 -410.03381 1.9948646 1.4936087 2.604961 1.8860241 -410.03381 0 752300 -410.03381 -410.03381 -0.018604518 0.041128911 -0.033718505 -0.063223959 -410.03381 0 752400 -410.03381 -410.03381 1.1048783e-05 1.6038045e-05 1.275661e-05 4.3516956e-06 -410.03381 0 752500 -410.03381 -410.03381 1.7084248e-07 1.3813005e-07 1.5868143e-07 2.1571598e-07 -410.03381 0 752600 -410.03381 -410.03381 1.1200583e-09 9.4816872e-10 -2.3698202e-09 4.7818263e-09 -410.03381 0 752665 -410.03381 -410.03381 1.6906612e-10 8.3511149e-11 -3.2819757e-09 3.7056629e-09 -410.03381 0 Loop time of 0.688015 on 1 procs for 745 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.026600521 -410.033808548 -410.033808548 Force two-norm initial, final = 1.11274 4.4605e-12 Force max component initial, final = 1.05069 3.17152e-12 Final line search alpha, max atom move = 1 3.17152e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54242 | 0.54242 | 0.54242 | 0.0 | 78.84 Neigh | 0.049305 | 0.049305 | 0.049305 | 0.0 | 7.17 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 3.05 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.11 Other | | 0.07441 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752665 -409.92974 -409.92974 351.91217 -143.70176 -21.608717 1221.047 -409.92974 0 752700 -409.93589 -409.93589 94.749605 127.78216 61.187195 95.279456 -409.93589 0 752800 -409.93618 -409.93618 -2.0507968 -8.1637628 -4.1615646 6.172937 -409.93618 0 752900 -409.93618 -409.93618 -1.6019108 0.21009099 -4.1852721 -0.8305514 -409.93618 0 753000 -409.93619 -409.93619 -1.0203473 -0.53369802 -2.0257874 -0.50155654 -409.93619 0 753100 -409.93619 -409.93619 0.51740364 0.76744504 0.50782675 0.27693912 -409.93619 0 753200 -409.93619 -409.93619 0.037985584 0.039697761 0.045318318 0.028940674 -409.93619 0 753297 -409.93619 -409.93619 -0.00035469968 -0.00023775119 -0.00016181387 -0.00066453399 -409.93619 0 Loop time of 0.87239 on 1 procs for 632 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929741219 -409.936185751 -409.936185751 Force two-norm initial, final = 1.10262 6.9664e-07 Force max component initial, final = 1.04564 5.68982e-07 Final line search alpha, max atom move = 1 5.68982e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69777 | 0.69777 | 0.69777 | 0.0 | 79.98 Neigh | 0.067901 | 0.067901 | 0.067901 | 0.0 | 7.78 Comm | 0.024174 | 0.024174 | 0.024174 | 0.0 | 2.77 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.07 Other | | 0.0818 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753297 -409.92498 -409.92498 36.064795 4.9462001 -34.452954 137.70114 -409.92498 0 753300 -409.925 -409.925 68.726113 3.4244789 43.975365 158.77849 -409.925 0 753400 -409.92507 -409.92507 2.2229356 1.4311518 4.4350613 0.80259379 -409.92507 0 753500 -409.92507 -409.92507 1.0444453 0.068250867 1.3668994 1.6981855 -409.92507 0 753600 -409.92507 -409.92507 1.0511181 2.2249774 0.43258208 0.4957948 -409.92507 0 753700 -409.92507 -409.92507 -0.33634498 -0.23058498 0.055048375 -0.83349835 -409.92507 0 753800 -409.92507 -409.92507 -0.22947629 -0.38687113 -0.26654218 -0.035015566 -409.92507 0 753894 -409.92507 -409.92507 -0.041389292 -0.052308813 -0.10281971 0.030960645 -409.92507 0 Loop time of 0.588284 on 1 procs for 597 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.924981537 -409.925068394 -409.925068394 Force two-norm initial, final = 0.127061 0.000106466 Force max component initial, final = 0.117961 8.8085e-05 Final line search alpha, max atom move = 1 8.8085e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47272 | 0.47272 | 0.47272 | 0.0 | 80.35 Neigh | 0.008899 | 0.008899 | 0.008899 | 0.0 | 1.51 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 2.30 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.09248 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753894 -409.82987 -409.82987 308.30019 -189.95976 -23.582005 1138.4423 -409.82987 0 753900 -409.83379 -409.83379 48.217657 180.68237 46.007195 -82.036587 -409.83379 0 754000 -409.83537 -409.83537 14.332827 14.262602 34.32591 -5.590031 -409.83537 0 754100 -409.83538 -409.83538 -0.73089335 3.1068222 -7.0058335 1.7063312 -409.83538 0 754200 -409.83538 -409.83538 -0.028446203 -0.15026233 -0.28615565 0.35107936 -409.83538 0 754300 -409.83538 -409.83538 0.011199183 -0.02047227 0.10886326 -0.054793443 -409.83538 0 754400 -409.83538 -409.83538 -0.00028960386 -0.00072114477 -0.00034366962 0.00019600282 -409.83538 0 754500 -409.83538 -409.83538 2.0085717e-05 1.2120705e-05 2.9805248e-05 1.8331196e-05 -409.83538 0 754600 -409.83538 -409.83538 -9.1369894e-07 -1.1126406e-06 -9.5792961e-07 -6.7052664e-07 -409.83538 0 754644 -409.83538 -409.83538 7.4182963e-09 -1.3316732e-09 2.7251421e-08 -3.6648588e-09 -409.83538 0 Loop time of 0.458514 on 1 procs for 750 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829873361 -409.835380006 -409.835380006 Force two-norm initial, final = 1.03349 4.6453e-11 Force max component initial, final = 0.975275 2.33519e-11 Final line search alpha, max atom move = 1 2.33519e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37062 | 0.37062 | 0.37062 | 0.0 | 80.83 Neigh | 0.023979 | 0.023979 | 0.023979 | 0.0 | 5.23 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 3.56 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.14 Other | | 0.04684 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754644 -409.75134 -409.75134 277.46412 -180.91377 -7.6166971 1020.9228 -409.75134 0 754700 -409.75558 -409.75558 -27.668373 -29.629647 -12.443605 -40.931865 -409.75558 0 754800 -409.75573 -409.75573 2.6637013 1.7729778 4.6123449 1.6057813 -409.75573 0 754900 -409.75573 -409.75573 0.21390374 0.19485635 0.29893594 0.14791894 -409.75573 0 755000 -409.75573 -409.75573 0.17169307 7.9803308e-05 -0.10376818 0.61876759 -409.75573 0 755100 -409.75573 -409.75573 -0.0022145847 -0.038929291 0.016776352 0.015509185 -409.75573 0 755200 -409.75573 -409.75573 -0.020226001 -0.020465578 -0.0099205898 -0.030291834 -409.75573 0 755300 -409.75573 -409.75573 0.036070887 0.00094867956 0.05567682 0.051587163 -409.75573 0 755400 -409.75573 -409.75573 0.00036154323 0.0031026886 0.0014347598 -0.0034528188 -409.75573 0 755500 -409.75573 -409.75573 -2.6518413e-07 1.3974786e-06 -1.8088563e-06 -3.8417463e-07 -409.75573 0 755600 -409.75573 -409.75573 -5.1260247e-10 1.2175288e-09 -6.2260495e-09 3.4707133e-09 -409.75573 0 755632 -409.75573 -409.75573 -1.8108616e-09 -1.3443969e-09 -3.2350541e-09 -8.5313393e-10 -409.75573 0 Loop time of 0.678799 on 1 procs for 988 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.751340622 -409.75572759 -409.75572759 Force two-norm initial, final = 0.927468 4.70804e-12 Force max component initial, final = 0.874863 2.77291e-12 Final line search alpha, max atom move = 1 2.77291e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54502 | 0.54502 | 0.54502 | 0.0 | 80.29 Neigh | 0.035829 | 0.035829 | 0.035829 | 0.0 | 5.28 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 3.62 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.14 Other | | 0.07224 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755632 -409.68432 -409.68432 238.33203 -161.51701 -0.63800091 877.15109 -409.68432 0 755700 -409.68751 -409.68751 27.178835 64.795271 -6.7526215 23.493855 -409.68751 0 755800 -409.68755 -409.68755 -1.570864 -2.5003717 -1.8318001 -0.38042028 -409.68755 0 755900 -409.68755 -409.68755 -0.11922092 -1.1832468 1.1810168 -0.35543281 -409.68755 0 756000 -409.68755 -409.68755 0.18715506 1.0194229 -0.049927162 -0.4080305 -409.68755 0 756100 -409.68755 -409.68755 0.00019787504 -0.00031773819 4.9607452e-05 0.00086175586 -409.68755 0 756200 -409.68755 -409.68755 3.1384204e-05 3.827592e-05 2.2151181e-05 3.3725511e-05 -409.68755 0 756300 -409.68755 -409.68755 3.5029159e-08 -3.7471787e-07 4.4285305e-07 3.69523e-08 -409.68755 0 756400 -409.68755 -409.68755 8.5576325e-09 1.5070059e-08 -5.3130904e-09 1.5915929e-08 -409.68755 0 756464 -409.68755 -409.68755 -3.4417839e-09 -1.1454192e-09 -5.8235972e-09 -3.3563352e-09 -409.68755 0 Loop time of 0.600601 on 1 procs for 832 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.684319337 -409.687548837 -409.687548837 Force two-norm initial, final = 0.797286 5.96481e-12 Force max component initial, final = 0.751871 4.99291e-12 Final line search alpha, max atom move = 1 4.99291e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47165 | 0.47165 | 0.47165 | 0.0 | 78.53 Neigh | 0.051149 | 0.051149 | 0.051149 | 0.0 | 8.52 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 3.24 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.13 Other | | 0.05743 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756464 -409.62999 -409.62999 233.60243 -117.34551 75.361837 742.79098 -409.62999 0 756500 -409.63215 -409.63215 -36.29519 -1.4266453 -57.376706 -50.082219 -409.63215 0 756600 -409.63231 -409.63231 3.2197344 4.8036819 0.97986509 3.8756563 -409.63231 0 756700 -409.63231 -409.63231 -0.42210327 -0.089064323 -0.59507114 -0.58217435 -409.63231 0 756800 -409.63231 -409.63231 -0.38914397 -0.27006097 -0.33149133 -0.56587961 -409.63231 0 756900 -409.63231 -409.63231 0.021762511 0.077359704 0.0073411952 -0.019413367 -409.63231 0 757000 -409.63231 -409.63231 0.052963628 0.38325514 -0.068790233 -0.15557402 -409.63231 0 757100 -409.63231 -409.63231 0.02117388 0.049557874 0.010408678 0.003555089 -409.63231 0 757200 -409.63231 -409.63231 0.00028258665 -0.0045036428 -0.0040419358 0.0093933385 -409.63231 0 757291 -409.63231 -409.63231 4.1622997e-08 1.155814e-06 1.4584404e-06 -2.4893854e-06 -409.63231 0 Loop time of 0.830252 on 1 procs for 827 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.629985913 -409.63230769 -409.63230769 Force two-norm initial, final = 0.675322 5.3361e-09 Force max component initial, final = 0.636864 2.13428e-09 Final line search alpha, max atom move = 1 2.13428e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70809 | 0.70809 | 0.70809 | 0.0 | 85.29 Neigh | 0.026659 | 0.026659 | 0.026659 | 0.0 | 3.21 Comm | 0.029655 | 0.029655 | 0.029655 | 0.0 | 3.57 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.06489 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757291 -409.58866 -409.58866 151.18772 -99.241 4.8584133 547.94574 -409.58866 0 757300 -409.5896 -409.5896 -143.29684 -296.08033 80.798086 -214.60827 -409.5896 0 757400 -409.58992 -409.58992 -6.2272825 -9.6371424 -3.9681514 -5.0765537 -409.58992 0 757500 -409.58993 -409.58993 -1.4022817 -1.3756576 -1.0276995 -1.8034882 -409.58993 0 757600 -409.58993 -409.58993 -0.090041866 0.048676231 -0.34771568 0.028913849 -409.58993 0 757700 -409.58993 -409.58993 -0.0011824557 0.019138608 -0.013942958 -0.0087430165 -409.58993 0 757800 -409.58993 -409.58993 -0.010819365 -0.013667711 -0.010811605 -0.0079787797 -409.58993 0 757900 -409.58993 -409.58993 2.8551733e-06 -2.881036e-05 -0.00010915531 0.00014653119 -409.58993 0 757981 -409.58993 -409.58993 -4.3486391e-06 -4.3236702e-06 -4.0913282e-06 -4.6309188e-06 -409.58993 0 Loop time of 0.563153 on 1 procs for 690 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.588657181 -409.589928214 -409.589928214 Force two-norm initial, final = 0.497505 7.85784e-09 Force max component initial, final = 0.469918 3.97126e-09 Final line search alpha, max atom move = 1 3.97126e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45623 | 0.45623 | 0.45623 | 0.0 | 81.01 Neigh | 0.020955 | 0.020955 | 0.020955 | 0.0 | 3.72 Comm | 0.020348 | 0.020348 | 0.020348 | 0.0 | 3.61 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.15 Other | | 0.06464 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757981 -409.55965 -409.55965 106.07369 -63.711913 5.9079051 376.02506 -409.55965 0 758000 -409.56018 -409.56018 48.86023 74.282375 39.207897 33.090418 -409.56018 0 758100 -409.56026 -409.56026 -1.1914403 -0.72104883 -1.7224276 -1.1308444 -409.56026 0 758200 -409.56026 -409.56026 -0.22646524 0.18244711 -0.2882896 -0.57355323 -409.56026 0 758300 -409.56026 -409.56026 -0.074461473 -0.083773194 0.022490327 -0.16210155 -409.56026 0 758400 -409.56026 -409.56026 0.0070763288 0.037410941 -0.0037921932 -0.012389761 -409.56026 0 758500 -409.56026 -409.56026 0.00020234777 0.0002014676 0.00034832364 5.7252069e-05 -409.56026 0 758600 -409.56026 -409.56026 3.629482e-06 -3.8385631e-06 5.1270352e-06 9.599974e-06 -409.56026 0 758657 -409.56026 -409.56026 -2.0676082e-09 -2.9158268e-08 1.3191967e-08 9.7634768e-09 -409.56026 0 Loop time of 0.681524 on 1 procs for 676 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.559648967 -409.560257004 -409.560257004 Force two-norm initial, final = 0.340868 1.02871e-10 Force max component initial, final = 0.322532 2.50144e-11 Final line search alpha, max atom move = 1 2.50144e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56507 | 0.56507 | 0.56507 | 0.0 | 82.91 Neigh | 0.014568 | 0.014568 | 0.014568 | 0.0 | 2.14 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 2.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.11 Other | | 0.08195 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758657 -409.54376 -409.54376 77.696195 56.014932 -37.493773 214.56743 -409.54376 0 758700 -409.54397 -409.54397 -3.2557149 -3.6707314 -2.8808459 -3.2155675 -409.54397 0 758800 -409.54398 -409.54398 -0.14184759 -1.7052545 1.1349204 0.14479134 -409.54398 0 758900 -409.54398 -409.54398 -0.80081144 -0.64323051 -1.1060812 -0.65312257 -409.54398 0 759000 -409.54398 -409.54398 -0.20081006 -0.28334709 0.038265535 -0.35734863 -409.54398 0 759100 -409.54398 -409.54398 -0.00018514694 0.018886727 0.016161783 -0.035603952 -409.54398 0 759200 -409.54398 -409.54398 8.9628236e-05 0.00016414783 0.00024045512 -0.00013571824 -409.54398 0 759300 -409.54398 -409.54398 1.2603684e-05 1.1027491e-05 6.3671822e-06 2.0416379e-05 -409.54398 0 759400 -409.54398 -409.54398 -5.820197e-09 -1.7439983e-08 -5.8182802e-09 5.7976716e-09 -409.54398 0 759500 -409.54398 -409.54398 6.175174e-10 1.5128834e-10 2.5786634e-09 -8.7739957e-10 -409.54398 0 759600 -409.54398 -409.54398 2.6856275e-09 8.325671e-10 9.5016841e-10 6.274147e-09 -409.54398 0 759602 -409.54398 -409.54398 2.1481515e-10 7.6562171e-10 5.0440769e-10 -6.2558395e-10 -409.54398 0 Loop time of 0.967541 on 1 procs for 945 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.543762507 -409.543979857 -409.543979857 Force two-norm initial, final = 0.201105 1.55418e-12 Force max component initial, final = 0.184065 6.56809e-13 Final line search alpha, max atom move = 1 6.56809e-13 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7645 | 0.7645 | 0.7645 | 0.0 | 79.01 Neigh | 0.01362 | 0.01362 | 0.01362 | 0.0 | 1.41 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 2.29 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.1661 | | | 17.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759602 -409.54212 -409.54212 10.734917 -0.64070656 5.8347559 27.010701 -409.54212 0 759700 -409.54212 -409.54212 -0.65392931 -0.34434976 -0.96165514 -0.65578303 -409.54212 0 759800 -409.54212 -409.54212 -7.2225477e-05 -0.0013422399 0.0012023317 -7.6768205e-05 -409.54212 0 759815 -409.54212 -409.54212 0.0001689555 -0.0011590029 0.0014735189 0.00019235051 -409.54212 0 Loop time of 0.198875 on 1 procs for 213 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.542117623 -409.542121624 -409.542121624 Force two-norm initial, final = 0.02491 2.07933e-06 Force max component initial, final = 0.0231728 1.26416e-06 Final line search alpha, max atom move = 1 1.26416e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17409 | 0.17409 | 0.17409 | 0.0 | 87.54 Neigh | 0.0032051 | 0.0032051 | 0.0032051 | 0.0 | 1.61 Comm | 0.004879 | 0.004879 | 0.004879 | 0.0 | 2.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.11 Other | | 0.01646 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759815 -409.55407 -409.55407 -69.141563 -68.563977 27.927038 -166.78775 -409.55407 0 759900 -409.55421 -409.55421 -0.18187787 -0.42709606 -1.7370079 1.6184704 -409.55421 0 760000 -409.55421 -409.55421 0.25556752 1.0445317 1.0865134 -1.3643425 -409.55421 0 760100 -409.55421 -409.55421 0.0039640319 0.39903792 -0.37192948 -0.015216346 -409.55421 0 760200 -409.55421 -409.55421 -0.21464146 0.56933579 -0.18095356 -1.0323066 -409.55421 0 760300 -409.55421 -409.55421 -0.0021605481 -0.0023478787 -0.0021094884 -0.0020242772 -409.55421 0 760400 -409.55421 -409.55421 -4.2676978e-05 -5.7602112e-05 -6.8388486e-05 -2.0403365e-06 -409.55421 0 760500 -409.55421 -409.55421 1.3932217e-05 1.9991125e-05 1.7253173e-05 4.552355e-06 -409.55421 0 760600 -409.55421 -409.55421 9.8888645e-10 1.4187402e-09 1.7527346e-09 -2.0481545e-10 -409.55421 0 760680 -409.55421 -409.55421 -4.8691759e-09 -1.6596834e-09 -4.1220388e-09 -8.8258056e-09 -409.55421 0 Loop time of 0.643723 on 1 procs for 865 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.55407374 -409.554213696 -409.554213696 Force two-norm initial, final = 0.1628 9.77043e-12 Force max component initial, final = 0.143091 7.57177e-12 Final line search alpha, max atom move = 1 7.57177e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5587 | 0.5587 | 0.5587 | 0.0 | 86.79 Neigh | 0.0088291 | 0.0088291 | 0.0088291 | 0.0 | 1.37 Comm | 0.01807 | 0.01807 | 0.01807 | 0.0 | 2.81 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.12 Other | | 0.05718 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760680 -409.57984 -409.57984 -87.232035 63.518433 -10.557925 -314.65661 -409.57984 0 760700 -409.58024 -409.58024 66.454028 66.446666 72.988882 59.926534 -409.58024 0 760800 -409.58029 -409.58029 -0.15731849 -0.3495711 -0.071977695 -0.050406673 -409.58029 0 760900 -409.58029 -409.58029 -0.69014127 -0.39471793 -0.16021118 -1.5154947 -409.58029 0 761000 -409.58029 -409.58029 -0.61524407 -0.89511335 -0.21032597 -0.74029289 -409.58029 0 761100 -409.58029 -409.58029 -0.086773997 -0.070103468 -0.092095402 -0.098123121 -409.58029 0 761200 -409.58029 -409.58029 -0.1244937 -0.094571629 -0.098695817 -0.18021366 -409.58029 0 761248 -409.58029 -409.58029 -0.0015448563 0.0025850454 0.0035125095 -0.010732124 -409.58029 0 Loop time of 0.728216 on 1 procs for 568 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.579842755 -409.580291358 -409.580291358 Force two-norm initial, final = 0.286911 1.24786e-05 Force max component initial, final = 0.269932 9.20695e-06 Final line search alpha, max atom move = 1 9.20695e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64257 | 0.64257 | 0.64257 | 0.0 | 88.24 Neigh | 0.022893 | 0.022893 | 0.022893 | 0.0 | 3.14 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 1.76 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.07 Other | | 0.04933 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761248 -409.61802 -409.61802 -132.78485 87.992168 -10.087782 -476.25894 -409.61802 0 761300 -409.61902 -409.61902 -5.9443039 -10.25432 0.028106911 -7.6066985 -409.61902 0 761400 -409.61904 -409.61904 0.35231615 0.10280765 -0.34123423 1.295375 -409.61904 0 761500 -409.61904 -409.61904 -0.0066197167 -0.17162319 0.23918676 -0.087422726 -409.61904 0 761600 -409.61904 -409.61904 -0.020032197 -0.074110333 -0.031737385 0.045751125 -409.61904 0 761700 -409.61904 -409.61904 9.7484642e-06 -1.2211849e-05 -0.00011726918 0.00015872642 -409.61904 0 761800 -409.61904 -409.61904 3.3985092e-06 4.0077537e-06 3.8800401e-06 2.3077339e-06 -409.61904 0 761856 -409.61904 -409.61904 -9.8953695e-09 -1.7534052e-07 2.6582282e-07 -1.2016841e-07 -409.61904 0 Loop time of 0.395807 on 1 procs for 608 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.618017017 -409.619042149 -409.619042149 Force two-norm initial, final = 0.432654 2.98004e-10 Force max component initial, final = 0.408523 2.27986e-10 Final line search alpha, max atom move = 1 2.27986e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31449 | 0.31449 | 0.31449 | 0.0 | 79.46 Neigh | 0.025858 | 0.025858 | 0.025858 | 0.0 | 6.53 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 3.62 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.14 Other | | 0.04047 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761856 -409.6686 -409.6686 -196.59419 107.59013 -53.769595 -643.6031 -409.6686 0 761900 -409.6704 -409.6704 -13.723161 -41.855903 16.334483 -15.648064 -409.6704 0 762000 -409.6705 -409.6705 -0.2470634 1.5100097 1.5405079 -3.7917077 -409.6705 0 762100 -409.6705 -409.6705 -2.1919827 -3.7603823 -1.2875342 -1.5280317 -409.6705 0 762200 -409.6705 -409.6705 -0.38257392 -1.4104606 0.32611936 -0.063380488 -409.6705 0 762300 -409.6705 -409.6705 -0.0057274612 0.02611235 0.029030569 -0.072325303 -409.6705 0 762400 -409.6705 -409.6705 0.00014879935 -0.00017582334 0.00049355036 0.00012867102 -409.6705 0 762500 -409.6705 -409.6705 1.044503e-07 -1.7016157e-06 -1.0721677e-06 3.0871343e-06 -409.6705 0 762600 -409.6705 -409.6705 9.941497e-09 2.0541955e-08 1.1788298e-08 -2.5057617e-09 -409.6705 0 762700 -409.6705 -409.6705 1.3119203e-09 -4.442628e-09 8.0322689e-10 7.5751619e-09 -409.6705 0 762727 -409.6705 -409.6705 -1.9080789e-09 -1.5508671e-09 -3.2900362e-09 -8.8333352e-10 -409.6705 0 Loop time of 1.00153 on 1 procs for 871 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.668596418 -409.670502785 -409.670502785 Force two-norm initial, final = 0.584924 4.08241e-12 Force max component initial, final = 0.551982 2.82122e-12 Final line search alpha, max atom move = 1 2.82122e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82173 | 0.82173 | 0.82173 | 0.0 | 82.05 Neigh | 0.02654 | 0.02654 | 0.02654 | 0.0 | 2.65 Comm | 0.047441 | 0.047441 | 0.047441 | 0.0 | 4.74 Output | 0.01634 | 0.01634 | 0.01634 | 0.0 | 1.63 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.08 Other | | 0.08866 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762727 -409.73208 -409.73208 -234.46328 133.10223 -51.47405 -785.01803 -409.73208 0 762800 -409.73489 -409.73489 14.422533 8.7433474 7.5255748 26.998677 -409.73489 0 762900 -409.73494 -409.73494 0.56172704 0.79847705 1.0107851 -0.12408103 -409.73494 0 763000 -409.73494 -409.73494 -0.34921212 0.27691489 -0.60374513 -0.72080613 -409.73494 0 763100 -409.73494 -409.73494 -0.0043933487 -0.003278067 -0.005574698 -0.0043272813 -409.73494 0 763107 -409.73494 -409.73494 0.017907742 0.017132572 0.016981541 0.019609114 -409.73494 0 Loop time of 0.538141 on 1 procs for 380 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732082408 -409.734938801 -409.734938801 Force two-norm initial, final = 0.712937 2.68215e-05 Force max component initial, final = 0.67312 1.68153e-05 Final line search alpha, max atom move = 1 1.68153e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43485 | 0.43485 | 0.43485 | 0.0 | 80.81 Neigh | 0.029791 | 0.029791 | 0.029791 | 0.0 | 5.54 Comm | 0.033846 | 0.033846 | 0.033846 | 0.0 | 6.29 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.07 Other | | 0.03923 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763107 -409.80734 -409.80734 -246.04616 159.99159 -2.2003522 -895.92972 -409.80734 0 763200 -409.81111 -409.81111 14.007688 37.972979 -15.920874 19.970961 -409.81111 0 763300 -409.81114 -409.81114 1.2057185 1.6616958 -0.17511814 2.1305778 -409.81114 0 763400 -409.81114 -409.81114 0.53806555 0.94998469 0.37936033 0.28485164 -409.81114 0 763500 -409.81114 -409.81114 -0.00089129657 0.025394218 -0.019301329 -0.0087667787 -409.81114 0 763571 -409.81114 -409.81114 -2.3925002e-06 -0.00040962445 0.0004302995 -2.7852558e-05 -409.81114 0 Loop time of 0.344401 on 1 procs for 464 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.807342094 -409.811135424 -409.811135424 Force two-norm initial, final = 0.813672 5.24994e-07 Force max component initial, final = 0.768025 3.68783e-07 Final line search alpha, max atom move = 1 3.68783e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24633 | 0.24633 | 0.24633 | 0.0 | 71.52 Neigh | 0.047624 | 0.047624 | 0.047624 | 0.0 | 13.83 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 5.94 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.11 Other | | 0.02955 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763571 -409.89353 -409.89353 -319.79279 139.98857 10.620375 -1109.9873 -409.89353 0 763600 -409.89855 -409.89855 -144.9309 -209.33477 -47.933531 -177.5244 -409.89855 0 763700 -409.89896 -409.89896 8.9110555 14.747847 5.5455722 6.4397476 -409.89896 0 763800 -409.89896 -409.89896 -3.1154099 -0.12343945 -6.8493301 -2.3734601 -409.89896 0 763900 -409.89896 -409.89896 -0.73991155 -1.5027044 0.431549 -1.1485792 -409.89896 0 764000 -409.89896 -409.89896 -0.018811079 0.096307808 -0.021532337 -0.13120871 -409.89896 0 764100 -409.89896 -409.89896 0.017134546 0.031986454 -0.0034213526 0.022838537 -409.89896 0 764200 -409.89896 -409.89896 0.0015654454 0.0017245092 0.0021980277 0.00077379942 -409.89896 0 764300 -409.89896 -409.89896 1.5121316e-07 -2.3407295e-06 -1.5403097e-06 4.3346787e-06 -409.89896 0 764400 -409.89896 -409.89896 -9.7966303e-10 4.9341388e-09 -2.6006488e-08 1.813336e-08 -409.89896 0 764500 -409.89896 -409.89896 9.7560105e-09 2.3480965e-08 1.1665065e-08 -5.8779984e-09 -409.89896 0 764600 -409.89896 -409.89896 -1.5143882e-09 -1.0955007e-09 -1.9876659e-09 -1.459998e-09 -409.89896 0 764670 -409.89896 -409.89896 4.421112e-09 9.5653357e-09 1.5167829e-09 2.1812172e-09 -409.89896 0 Loop time of 0.689801 on 1 procs for 1099 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.893528617 -409.898961436 -409.898961436 Force two-norm initial, final = 0.995767 8.61385e-12 Force max component initial, final = 0.951264 8.19325e-12 Final line search alpha, max atom move = 1 8.19325e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56544 | 0.56544 | 0.56544 | 0.0 | 81.97 Neigh | 0.027431 | 0.027431 | 0.027431 | 0.0 | 3.98 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 3.51 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.14 Other | | 0.07154 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764670 -409.99078 -409.99078 -367.85193 99.843474 13.677476 -1217.0767 -409.99078 0 764700 -409.99683 -409.99683 5.3578564 -31.10501 165.02755 -117.84897 -409.99683 0 764800 -409.99739 -409.99739 -4.1876954 -4.5506157 -5.8242021 -2.1882685 -409.99739 0 764900 -409.99739 -409.99739 3.5305554 4.1552996 2.9346643 3.5017024 -409.99739 0 765000 -409.9974 -409.9974 -1.3507903 -1.3122964 -1.6985226 -1.041552 -409.9974 0 765100 -409.9974 -409.9974 -0.011122474 0.1014466 -0.078807807 -0.056006216 -409.9974 0 765200 -409.9974 -409.9974 0.058967205 0.14421838 -0.031187718 0.063870952 -409.9974 0 765300 -409.9974 -409.9974 0.00087035412 0.0084699486 -0.0023955074 -0.0034633789 -409.9974 0 765400 -409.9974 -409.9974 -0.00069834654 -0.00068057872 -0.00066007018 -0.00075439072 -409.9974 0 765437 -409.9974 -409.9974 4.9750894e-06 -6.1122644e-05 -8.3849353e-05 0.00015989726 -409.9974 0 Loop time of 0.486791 on 1 procs for 767 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990784431 -409.99739559 -409.99739559 Force two-norm initial, final = 1.08779 2.0885e-07 Force max component initial, final = 1.04269 1.37012e-07 Final line search alpha, max atom move = 1 1.37012e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39438 | 0.39438 | 0.39438 | 0.0 | 81.02 Neigh | 0.024897 | 0.024897 | 0.024897 | 0.0 | 5.11 Comm | 0.017202 | 0.017202 | 0.017202 | 0.0 | 3.53 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.14 Other | | 0.04951 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765437 -410.09646 -410.09646 -341.12741 105.6482 36.404863 -1165.4353 -410.09646 0 765500 -410.103 -410.103 11.953375 13.768401 3.2663947 18.825328 -410.103 0 765600 -410.10316 -410.10316 1.8943767 2.1787804 0.045904287 3.4584453 -410.10316 0 765700 -410.10318 -410.10318 -0.72467033 2.9566961 -0.93624576 -4.1944613 -410.10318 0 765800 -410.10318 -410.10318 0.00033917724 -0.29942172 0.23941249 0.061026764 -410.10318 0 765900 -410.10318 -410.10318 -0.02403646 -0.025233403 -0.021227631 -0.025648345 -410.10318 0 766000 -410.10318 -410.10318 -0.0029842704 -0.003568053 -0.0036651338 -0.0017196246 -410.10318 0 766100 -410.10318 -410.10318 -0.00015654873 -0.00024286719 -0.00038439661 0.00015761763 -410.10318 0 766200 -410.10318 -410.10318 -3.9650939e-09 -3.106302e-08 -3.0719533e-08 4.9887272e-08 -410.10318 0 766300 -410.10318 -410.10318 -8.2129069e-09 -8.4113002e-09 -9.6645072e-09 -6.5629134e-09 -410.10318 0 766400 -410.10318 -410.10318 -2.5165899e-09 -2.7764687e-09 2.083853e-09 -6.8571539e-09 -410.10318 0 766404 -410.10318 -410.10318 -9.4574562e-10 -1.4183976e-12 -3.3242619e-09 4.8844344e-10 -410.10318 0 Loop time of 0.645816 on 1 procs for 967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.096464923 -410.103177659 -410.103177659 Force two-norm initial, final = 1.0489 3.14063e-12 Force max component initial, final = 0.998079 2.84596e-12 Final line search alpha, max atom move = 1 2.84596e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51857 | 0.51857 | 0.51857 | 0.0 | 80.30 Neigh | 0.036449 | 0.036449 | 0.036449 | 0.0 | 5.64 Comm | 0.022821 | 0.022821 | 0.022821 | 0.0 | 3.53 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.15 Other | | 0.06685 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766404 -410.20458 -410.20458 -299.0261 102.04869 64.712821 -1063.8398 -410.20458 0 766500 -410.21138 -410.21138 30.491263 2.7304472 53.858157 34.885185 -410.21138 0 766600 -410.21143 -410.21143 0.12802531 0.14920644 -0.3516294 0.58649888 -410.21143 0 766700 -410.21143 -410.21143 -0.64394917 -0.90610455 -0.79763149 -0.22811145 -410.21143 0 766800 -410.21143 -410.21143 -0.02646846 -0.10849366 -0.22622569 0.25531397 -410.21143 0 766900 -410.21143 -410.21143 -0.010634516 -0.011066918 0.0055975475 -0.026434178 -410.21143 0 767000 -410.21143 -410.21143 -9.4874521e-05 -0.00018910779 0.00056171585 -0.00065723162 -410.21143 0 767100 -410.21143 -410.21143 -6.7564341e-06 1.2407179e-05 -4.0679848e-05 8.0033661e-06 -410.21143 0 767200 -410.21143 -410.21143 -1.5655903e-09 3.1742417e-10 -3.6149789e-09 -1.3992163e-09 -410.21143 0 767214 -410.21143 -410.21143 -2.1954901e-09 1.0318353e-09 -4.200442e-09 -3.4178637e-09 -410.21143 0 Loop time of 0.641011 on 1 procs for 810 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.204584144 -410.211427477 -410.211427477 Force two-norm initial, final = 0.965966 5.23306e-12 Force max component initial, final = 0.910765 3.59476e-12 Final line search alpha, max atom move = 1 3.59476e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53697 | 0.53697 | 0.53697 | 0.0 | 83.77 Neigh | 0.025856 | 0.025856 | 0.025856 | 0.0 | 4.03 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 3.03 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.12 Other | | 0.05786 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767214 -410.31106 -410.31106 -265.23156 78.082109 124.224 -998.00079 -410.31106 0 767300 -410.31665 -410.31665 -52.624992 -89.771263 -35.150243 -32.953471 -410.31665 0 767400 -410.31671 -410.31671 1.5188744 -2.0638073 2.6008542 4.0195763 -410.31671 0 767500 -410.31671 -410.31671 -3.9691583 -1.6706823 -3.7976531 -6.4391394 -410.31671 0 767600 -410.31671 -410.31671 0.49510861 0.77779343 0.42462605 0.28290635 -410.31671 0 767700 -410.31671 -410.31671 -0.00012710886 -0.0009172665 -0.0040506054 0.0045865454 -410.31671 0 767800 -410.31671 -410.31671 -1.8465129e-06 2.7004969e-06 1.4315991e-06 -9.6716348e-06 -410.31671 0 767900 -410.31671 -410.31671 1.6406046e-06 9.5169976e-07 3.327076e-06 6.4303788e-07 -410.31671 0 768000 -410.31671 -410.31671 -5.3220614e-10 1.7861141e-09 -1.2829603e-09 -2.0997722e-09 -410.31671 0 768005 -410.31671 -410.31671 -2.4737233e-09 -1.461094e-09 -3.3912317e-10 -5.6209527e-09 -410.31671 0 Loop time of 0.557287 on 1 procs for 791 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311061534 -410.316714568 -410.316714568 Force two-norm initial, final = 0.910874 6.34537e-12 Force max component initial, final = 0.854108 4.81176e-12 Final line search alpha, max atom move = 1 4.81176e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44574 | 0.44574 | 0.44574 | 0.0 | 79.98 Neigh | 0.034097 | 0.034097 | 0.034097 | 0.0 | 6.12 Comm | 0.019803 | 0.019803 | 0.019803 | 0.0 | 3.55 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.14 Other | | 0.05673 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768005 -410.407 -410.407 -232.85321 2.7506847 172.54827 -873.85857 -410.407 0 768100 -410.41171 -410.41171 -2.3030254 -4.1810808 -5.8857792 3.1577838 -410.41171 0 768200 -410.41174 -410.41174 -0.67904225 -0.72794252 0.55621393 -1.8653982 -410.41174 0 768300 -410.41174 -410.41174 -1.0725599 -1.6278473 -0.52725733 -1.062575 -410.41174 0 768400 -410.41174 -410.41174 -0.039728131 0.091404833 0.096212643 -0.30680187 -410.41174 0 768500 -410.41174 -410.41174 -0.030021567 -0.037620809 -0.021092603 -0.031351289 -410.41174 0 768600 -410.41174 -410.41174 -4.1786595e-06 -5.726186e-06 -2.5502379e-06 -4.2595547e-06 -410.41174 0 768700 -410.41174 -410.41174 -1.0475454e-08 -5.7662285e-08 2.2134087e-08 4.1018354e-09 -410.41174 0 768800 -410.41174 -410.41174 -9.1049959e-10 -1.9445475e-09 2.3886449e-09 -3.1755962e-09 -410.41174 0 768801 -410.41174 -410.41174 4.3639551e-09 8.3454328e-10 5.5280705e-09 6.7292515e-09 -410.41174 0 Loop time of 0.556291 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406997512 -410.411741706 -410.411741706 Force two-norm initial, final = 0.804989 8.02432e-12 Force max component initial, final = 0.747681 5.7591e-12 Final line search alpha, max atom move = 1 5.7591e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44383 | 0.44383 | 0.44383 | 0.0 | 79.78 Neigh | 0.03363 | 0.03363 | 0.03363 | 0.0 | 6.05 Comm | 0.020394 | 0.020394 | 0.020394 | 0.0 | 3.67 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.14 Other | | 0.05749 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768801 -410.48668 -410.48668 -183.47274 -83.924132 227.656 -694.15008 -410.48668 0 768900 -410.48958 -410.48958 32.919682 49.754812 -12.933496 61.93773 -410.48958 0 769000 -410.48959 -410.48959 0.30589685 -0.57826737 0.36849442 1.1274635 -410.48959 0 769100 -410.48959 -410.48959 0.012671277 0.2311389 -0.10062937 -0.092495709 -410.48959 0 769200 -410.48959 -410.48959 -0.033818015 -0.033204548 -0.032300297 -0.035949199 -410.48959 0 769202 -410.48959 -410.48959 -3.8810638e-05 -0.00065518243 -0.00064108475 0.0011798353 -410.48959 0 Loop time of 0.354203 on 1 procs for 401 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.486677369 -410.489592214 -410.489592214 Force two-norm initial, final = 0.663616 2.90119e-06 Force max component initial, final = 0.59378 1.00946e-06 Final line search alpha, max atom move = 1 1.00946e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27701 | 0.27701 | 0.27701 | 0.0 | 78.21 Neigh | 0.026394 | 0.026394 | 0.026394 | 0.0 | 7.45 Comm | 0.022059 | 0.022059 | 0.022059 | 0.0 | 6.23 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.10 Other | | 0.0283 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769202 -410.5432 -410.5432 -161.06015 -209.39014 280.67822 -554.46854 -410.5432 0 769300 -410.54488 -410.54488 -1.850294 -8.6635471 -6.1084395 9.2211046 -410.54488 0 769400 -410.54488 -410.54488 0.0098258351 0.35833005 0.021834392 -0.35068693 -410.54488 0 769500 -410.54488 -410.54488 -0.095550647 -0.41991719 -0.24812186 0.38138711 -410.54488 0 769600 -410.54488 -410.54488 0.068891156 0.59334127 -0.13010847 -0.25655934 -410.54488 0 769700 -410.54488 -410.54488 -0.011159469 -0.0002524864 -0.015242633 -0.017983287 -410.54488 0 769705 -410.54488 -410.54488 0.00044117585 -0.0039335112 0.00091866046 0.0043383783 -410.54488 0 Loop time of 0.353757 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54319751 -410.544884209 -410.544884209 Force two-norm initial, final = 0.581974 6.11605e-06 Force max component initial, final = 0.474224 3.71113e-06 Final line search alpha, max atom move = 1 3.71113e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28239 | 0.28239 | 0.28239 | 0.0 | 79.83 Neigh | 0.021019 | 0.021019 | 0.021019 | 0.0 | 5.94 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 3.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.15 Other | | 0.03704 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769705 -410.5742 -410.5742 -87.751238 -291.72326 326.84867 -298.37912 -410.5742 0 769800 -410.57476 -410.57476 3.862311 -19.603163 9.8163988 21.373697 -410.57476 0 769900 -410.57476 -410.57476 0.69961536 0.47918451 0.9148113 0.70485028 -410.57476 0 770000 -410.57476 -410.57476 0.29092973 0.81059886 0.0020885623 0.060101769 -410.57476 0 770100 -410.57476 -410.57476 -0.045281561 0.0081410124 -0.028851596 -0.1151341 -410.57476 0 770200 -410.57476 -410.57476 -0.0033141867 -0.0024504173 -0.0038375029 -0.0036546398 -410.57476 0 770300 -410.57476 -410.57476 9.9821074e-07 -8.001188e-05 4.6224913e-05 3.67816e-05 -410.57476 0 770400 -410.57476 -410.57476 4.9316938e-06 3.1773391e-06 3.8064219e-06 7.8113202e-06 -410.57476 0 770500 -410.57476 -410.57476 -1.7100242e-09 -3.9013846e-09 -2.2560121e-09 1.0273242e-09 -410.57476 0 770600 -410.57476 -410.57476 2.1627592e-09 7.8670206e-10 1.0547694e-08 -4.8461184e-09 -410.57476 0 770673 -410.57476 -410.57476 -4.7980043e-09 -6.8055096e-09 -6.6118385e-09 -9.7666478e-10 -410.57476 0 Loop time of 0.819658 on 1 procs for 968 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.574195026 -410.574759055 -410.574759055 Force two-norm initial, final = 0.461349 8.27907e-12 Force max component initial, final = 0.279511 5.82069e-12 Final line search alpha, max atom move = 1 5.82069e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66011 | 0.66011 | 0.66011 | 0.0 | 80.53 Neigh | 0.015451 | 0.015451 | 0.015451 | 0.0 | 1.89 Comm | 0.036195 | 0.036195 | 0.036195 | 0.0 | 4.42 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.11 Other | | 0.1068 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770673 -410.58008 -410.58008 -16.243059 -354.06666 357.78781 -52.450326 -410.58008 0 770700 -410.5802 -410.5802 3.1763197 12.156969 -2.8224939 0.1944844 -410.5802 0 770800 -410.58021 -410.58021 0.23540244 -0.06679292 1.5298503 -0.75685009 -410.58021 0 770900 -410.58021 -410.58021 0.060843645 0.016817619 0.31697213 -0.15125881 -410.58021 0 771000 -410.58021 -410.58021 0.080214485 0.0012208676 -0.047057794 0.28648038 -410.58021 0 771100 -410.58021 -410.58021 0.071159272 0.080041853 0.064248465 0.069187497 -410.58021 0 771200 -410.58021 -410.58021 0.00044790673 0.00048440957 0.00077471347 8.4597145e-05 -410.58021 0 771300 -410.58021 -410.58021 7.6957919e-07 -1.2733919e-06 5.3941853e-06 -1.8120559e-06 -410.58021 0 771359 -410.58021 -410.58021 -2.0675299e-06 -2.0506595e-05 4.0051592e-06 1.0298846e-05 -410.58021 0 Loop time of 0.459501 on 1 procs for 686 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.580076657 -410.580206339 -410.580206339 Force two-norm initial, final = 0.433406 2.00318e-08 Force max component initial, final = 0.305949 1.75404e-08 Final line search alpha, max atom move = 1 1.75404e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38804 | 0.38804 | 0.38804 | 0.0 | 84.45 Neigh | 0.0040393 | 0.0040393 | 0.0040393 | 0.0 | 0.88 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.37 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.15 Other | | 0.0511 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771359 -410.56513 -410.56513 44.608422 -388.42979 368.63121 153.62385 -410.56513 0 771400 -410.56536 -410.56536 -0.3843119 10.897637 -2.4740545 -9.5765185 -410.56536 0 771500 -410.56536 -410.56536 0.017130071 -0.64194184 -0.39849127 1.0918233 -410.56536 0 771600 -410.56536 -410.56536 -0.0048885977 -0.21483759 0.11393191 0.086239892 -410.56536 0 771700 -410.56536 -410.56536 0.41613716 0.42782909 0.48649581 0.33408657 -410.56536 0 771800 -410.56536 -410.56536 0.004760913 0.0052569193 -0.0040712986 0.013097118 -410.56536 0 771825 -410.56536 -410.56536 0.0020692167 0.0011928529 0.0018384688 0.0031763284 -410.56536 0 Loop time of 0.306926 on 1 procs for 466 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565125075 -410.565362767 -410.565362767 Force two-norm initial, final = 0.478558 4.17968e-06 Force max component initial, final = 0.332147 2.71596e-06 Final line search alpha, max atom move = 1 2.71596e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25292 | 0.25292 | 0.25292 | 0.0 | 82.41 Neigh | 0.010192 | 0.010192 | 0.010192 | 0.0 | 3.32 Comm | 0.010654 | 0.010654 | 0.010654 | 0.0 | 3.47 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.15 Other | | 0.0326 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771825 -410.53569 -410.53569 88.773357 -392.44239 358.32971 300.43276 -410.53569 0 771900 -410.53625 -410.53625 1.1603361 2.6550618 0.16018294 0.66576346 -410.53625 0 772000 -410.53625 -410.53625 0.94598884 2.3032516 -0.17605481 0.71076969 -410.53625 0 772100 -410.53625 -410.53625 1.7044737 3.3918398 0.39604036 1.3255409 -410.53625 0 772200 -410.53625 -410.53625 0.92235808 1.1963136 0.86482222 0.70593843 -410.53625 0 772300 -410.53625 -410.53625 0.022790937 0.12153803 0.057735537 -0.11090075 -410.53625 0 772400 -410.53625 -410.53625 0.00027520327 0.0010704409 -4.7114707e-05 -0.00019771642 -410.53625 0 772500 -410.53625 -410.53625 0.0012932485 0.00062936518 0.0019681246 0.0012822557 -410.53625 0 772600 -410.53625 -410.53625 -3.3551911e-07 -3.9729099e-09 -3.8536929e-07 -6.1721513e-07 -410.53625 0 772670 -410.53625 -410.53625 -1.0178437e-09 -1.8017824e-09 -1.2589417e-08 1.1337668e-08 -410.53625 0 Loop time of 0.9079 on 1 procs for 845 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535693856 -410.536250616 -410.536250616 Force two-norm initial, final = 0.528849 1.49403e-11 Force max component initial, final = 0.335589 1.07635e-11 Final line search alpha, max atom move = 1 1.07635e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.739 | 0.739 | 0.739 | 0.0 | 81.40 Neigh | 0.0085607 | 0.0085607 | 0.0085607 | 0.0 | 0.94 Comm | 0.034595 | 0.034595 | 0.034595 | 0.0 | 3.81 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.1248 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772670 -410.49855 -410.49855 114.0286 -368.72953 329.23316 381.58216 -410.49855 0 772700 -410.4993 -410.4993 -4.8919863 9.1841604 -10.456948 -13.403172 -410.4993 0 772800 -410.49935 -410.49935 0.092422299 -3.8363343 1.3076995 2.8059017 -410.49935 0 772900 -410.49935 -410.49935 0.0030713955 0.0076243681 -0.0039998415 0.0055896599 -410.49935 0 773000 -410.49935 -410.49935 1.5063934e-07 -3.2855119e-05 6.6782286e-06 2.6628808e-05 -410.49935 0 773100 -410.49935 -410.49935 -1.8112375e-07 -1.6409986e-07 -1.6322555e-07 -2.1604585e-07 -410.49935 0 773200 -410.49935 -410.49935 -4.7979969e-10 -6.9726242e-09 2.1018274e-09 3.4313978e-09 -410.49935 0 773277 -410.49935 -410.49935 -1.5119664e-09 -1.7450485e-09 -2.1770288e-09 -6.1382199e-10 -410.49935 0 Loop time of 0.432915 on 1 procs for 607 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498548756 -410.49934861 -410.49934861 Force two-norm initial, final = 0.544512 3.75696e-12 Force max component initial, final = 0.326323 1.86152e-12 Final line search alpha, max atom move = 1 1.86152e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35807 | 0.35807 | 0.35807 | 0.0 | 82.71 Neigh | 0.014561 | 0.014561 | 0.014561 | 0.0 | 3.36 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 3.34 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.14 Other | | 0.04508 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773277 -410.4597 -410.4597 121.39892 -322.76099 285.57529 401.38245 -410.4597 0 773300 -410.46046 -410.46046 -2.449909 8.117505 -17.322218 1.8549863 -410.46046 0 773400 -410.46053 -410.46053 -0.29250494 0.32605402 -0.32775656 -0.87581228 -410.46053 0 773500 -410.46053 -410.46053 0.40290208 -0.37670787 0.35734748 1.2280666 -410.46053 0 773600 -410.46053 -410.46053 -0.015705926 0.05604197 0.28316949 -0.38632924 -410.46053 0 773700 -410.46053 -410.46053 -0.0076828616 -0.035649831 -0.0074483109 0.020049557 -410.46053 0 773768 -410.46053 -410.46053 -0.0008496693 -0.026267385 -0.0078796356 0.031598012 -410.46053 0 Loop time of 0.440792 on 1 procs for 491 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.45969518 -410.460534854 -410.460534854 Force two-norm initial, final = 0.515732 3.61983e-05 Force max component initial, final = 0.343285 2.70216e-05 Final line search alpha, max atom move = 1 2.70216e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31716 | 0.31716 | 0.31716 | 0.0 | 71.95 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 6.63 Comm | 0.043559 | 0.043559 | 0.043559 | 0.0 | 9.88 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.12 Other | | 0.05026 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773768 -410.42386 -410.42386 113.83727 -260.76019 231.90189 370.37011 -410.42386 0 773800 -410.42452 -410.42452 12.705304 20.967653 9.165418 7.9828397 -410.42452 0 773900 -410.42455 -410.42455 -0.52056313 -0.52050665 -0.66168391 -0.37949883 -410.42455 0 774000 -410.42455 -410.42455 -0.18388804 -0.31698408 -0.28909473 0.054414681 -410.42455 0 774100 -410.42455 -410.42455 -0.12125559 -0.13975211 -0.010421847 -0.21359281 -410.42455 0 774200 -410.42455 -410.42455 -0.0094132441 -0.0043930308 -0.0031736232 -0.020673078 -410.42455 0 774300 -410.42455 -410.42455 0.00095493445 -4.8708124e-05 -0.0034406426 0.006354154 -410.42455 0 774400 -410.42455 -410.42455 -0.00044099418 -0.00041002239 -0.00064625244 -0.00026670771 -410.42455 0 774500 -410.42455 -410.42455 -3.2755504e-05 -3.3186615e-05 -3.3555806e-05 -3.1524092e-05 -410.42455 0 774537 -410.42455 -410.42455 -7.1849787e-08 -2.9920413e-07 -1.0263874e-07 1.8629351e-07 -410.42455 0 Loop time of 0.542249 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42386166 -410.424553993 -410.424553993 Force two-norm initial, final = 0.44688 3.21317e-10 Force max component initial, final = 0.316791 2.55996e-10 Final line search alpha, max atom move = 1 2.55996e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44812 | 0.44812 | 0.44812 | 0.0 | 82.64 Neigh | 0.014446 | 0.014446 | 0.014446 | 0.0 | 2.66 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 3.51 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.15 Other | | 0.05971 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774537 -410.3946 -410.3946 93.362373 -143.35167 160.73026 262.70853 -410.3946 0 774600 -410.39507 -410.39507 0.25016803 -18.308692 -11.775966 30.835162 -410.39507 0 774700 -410.39508 -410.39508 0.28353283 -0.23755209 0.36469286 0.72345774 -410.39508 0 774800 -410.39508 -410.39508 0.12096413 -0.0084760268 0.26607946 0.10528895 -410.39508 0 774900 -410.39508 -410.39508 0.0085314986 0.017288949 -0.0098758044 0.018181351 -410.39508 0 775000 -410.39508 -410.39508 -4.1659869e-05 -0.00024987614 0.00024409366 -0.00011919713 -410.39508 0 775017 -410.39508 -410.39508 -3.9734878e-06 -0.00032449169 -0.00012419272 0.00043676394 -410.39508 0 Loop time of 0.34135 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39460441 -410.395078409 -410.395078409 Force two-norm initial, final = 0.301727 4.80617e-07 Force max component initial, final = 0.224724 3.73593e-07 Final line search alpha, max atom move = 1 3.73593e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27629 | 0.27629 | 0.27629 | 0.0 | 80.94 Neigh | 0.015447 | 0.015447 | 0.015447 | 0.0 | 4.53 Comm | 0.012067 | 0.012067 | 0.012067 | 0.0 | 3.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.13 Other | | 0.037 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775017 -410.37568 -410.37568 56.665209 -27.011121 80.682026 116.32472 -410.37568 0 775100 -410.37586 -410.37586 0.3237762 -0.48625421 -2.6426789 4.1002617 -410.37586 0 775200 -410.37586 -410.37586 1.587892 1.1704217 2.0370465 1.5562078 -410.37586 0 775300 -410.37586 -410.37586 0.77576654 1.0667679 0.50449073 0.75604104 -410.37586 0 775400 -410.37586 -410.37586 0.062069283 0.1096506 0.033975598 0.042581649 -410.37586 0 775500 -410.37586 -410.37586 -0.00096136474 -0.14764014 -0.26713206 0.41188811 -410.37586 0 775600 -410.37586 -410.37586 -0.13882293 -0.14645324 -0.083622699 -0.18639285 -410.37586 0 775700 -410.37586 -410.37586 -0.018496806 -0.025397342 -0.01647632 -0.013616755 -410.37586 0 775800 -410.37586 -410.37586 -5.0713887e-05 0.00074371713 0.00030666654 -0.0012025253 -410.37586 0 775900 -410.37586 -410.37586 -6.1311874e-08 -1.2748715e-06 1.69931e-06 -6.0837404e-07 -410.37586 0 776000 -410.37586 -410.37586 4.4853147e-08 4.7206203e-08 3.6696098e-08 5.065714e-08 -410.37586 0 776014 -410.37586 -410.37586 -1.6962549e-07 -6.3971704e-08 -2.5728721e-07 -1.8761755e-07 -410.37586 0 Loop time of 0.810082 on 1 procs for 997 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375675818 -410.375859972 -410.375859972 Force two-norm initial, final = 0.135224 2.79048e-10 Force max component initial, final = 0.0995144 2.20111e-10 Final line search alpha, max atom move = 1 2.20111e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70163 | 0.70163 | 0.70163 | 0.0 | 86.61 Neigh | 0.010471 | 0.010471 | 0.010471 | 0.0 | 1.29 Comm | 0.022908 | 0.022908 | 0.022908 | 0.0 | 2.83 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.12 Other | | 0.0739 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776014 -410.36792 -410.36792 5.207423 -5.7357341 15.692716 5.6652875 -410.36792 0 776100 -410.36794 -410.36794 4.1226831 1.1317287 7.7724442 3.4638765 -410.36794 0 776200 -410.36794 -410.36794 -0.42114695 0.33893487 -0.90235449 -0.70002124 -410.36794 0 776300 -410.36794 -410.36794 -0.14762932 -0.33935549 0.146837 -0.25036946 -410.36794 0 776400 -410.36794 -410.36794 0.19739351 0.20005515 0.12883577 0.26328962 -410.36794 0 776500 -410.36794 -410.36794 0.044472064 0.12843254 0.096932079 -0.09194843 -410.36794 0 776600 -410.36794 -410.36794 0.02533855 -0.089736763 0.013456018 0.1522964 -410.36794 0 776700 -410.36794 -410.36794 0.01538254 0.0015293482 0.0020510535 0.042567219 -410.36794 0 776800 -410.36794 -410.36794 0.0025028481 0.0036526728 0.001444302 0.0024115693 -410.36794 0 776900 -410.36794 -410.36794 3.0818374e-06 -4.1731234e-08 8.7655852e-06 5.2165809e-07 -410.36794 0 777000 -410.36794 -410.36794 1.6860427e-09 4.8319505e-09 6.2277523e-09 -6.0015748e-09 -410.36794 0 777027 -410.36794 -410.36794 1.4911344e-08 2.986814e-08 1.6317357e-08 -1.4514652e-09 -410.36794 0 Loop time of 1.01988 on 1 procs for 1013 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36791639 -410.367941519 -410.367941519 Force two-norm initial, final = 0.0257459 2.96415e-11 Force max component initial, final = 0.0134255 2.5553e-11 Final line search alpha, max atom move = 1 2.5553e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84005 | 0.84005 | 0.84005 | 0.0 | 82.37 Neigh | 0.0045547 | 0.0045547 | 0.0045547 | 0.0 | 0.45 Comm | 0.039813 | 0.039813 | 0.039813 | 0.0 | 3.90 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.09 Other | | 0.1344 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777027 -410.37024 -410.37024 1.4179677 33.98761 -16.520291 -13.213416 -410.37024 0 777100 -410.37025 -410.37025 1.1519579 1.609138 0.69201011 1.1547255 -410.37025 0 777200 -410.37025 -410.37025 0.65928085 0.78332438 0.49168156 0.7028366 -410.37025 0 777300 -410.37025 -410.37025 0.23905922 -0.022489936 0.035646622 0.70402099 -410.37025 0 777400 -410.37025 -410.37025 -1.5377931 -2.0752825 -0.96359495 -1.5745017 -410.37025 0 777500 -410.37025 -410.37025 0.032341327 0.035796362 -0.010612037 0.071839657 -410.37025 0 777600 -410.37025 -410.37025 0.0016150047 0.0014518328 0.00092385391 0.0024693274 -410.37025 0 777700 -410.37025 -410.37025 8.5402554e-05 8.6988549e-05 6.250094e-05 0.00010671817 -410.37025 0 777800 -410.37025 -410.37025 -8.6782866e-08 -9.9136994e-08 -1.0015329e-07 -6.1058314e-08 -410.37025 0 777841 -410.37025 -410.37025 5.6380126e-08 3.7095155e-08 8.0601173e-08 5.1444051e-08 -410.37025 0 Loop time of 0.553149 on 1 procs for 814 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370241059 -410.370253262 -410.370253262 Force two-norm initial, final = 0.0369398 8.84491e-11 Force max component initial, final = 0.0290774 6.89576e-11 Final line search alpha, max atom move = 1 6.89576e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4769 | 0.4769 | 0.4769 | 0.0 | 86.22 Neigh | 0.0022068 | 0.0022068 | 0.0022068 | 0.0 | 0.40 Comm | 0.017063 | 0.017063 | 0.017063 | 0.0 | 3.08 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.14 Other | | 0.05605 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777841 -410.38323 -410.38323 -108.10814 -48.833557 -97.622288 -177.86857 -410.38323 0 777900 -410.38341 -410.38341 0.36665051 0.8322946 1.2886296 -1.0209727 -410.38341 0 778000 -410.38341 -410.38341 1.3144836 3.0901243 1.6621378 -0.80881138 -410.38341 0 778100 -410.38341 -410.38341 0.047990253 0.072058788 -0.079674558 0.15158653 -410.38341 0 778200 -410.38341 -410.38341 0.17084222 0.20659559 0.12083009 0.18510099 -410.38341 0 778300 -410.38341 -410.38341 0.00055922162 0.00070118451 0.00052710675 0.0004493736 -410.38341 0 778400 -410.38341 -410.38341 9.2806809e-06 -0.00026368006 0.00020666063 8.4861463e-05 -410.38341 0 778500 -410.38341 -410.38341 2.2249062e-06 8.9082865e-06 3.8803814e-06 -6.1139495e-06 -410.38341 0 778600 -410.38341 -410.38341 -5.0167623e-09 2.182517e-08 4.7829219e-08 -8.4704676e-08 -410.38341 0 778663 -410.38341 -410.38341 -1.8498488e-09 2.6566326e-08 -1.4962417e-08 -1.7153455e-08 -410.38341 0 Loop time of 0.527236 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383227664 -410.383412922 -410.383412922 Force two-norm initial, final = 0.186578 3.1502e-11 Force max component initial, final = 0.152172 2.27267e-11 Final line search alpha, max atom move = 1 2.27267e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44119 | 0.44119 | 0.44119 | 0.0 | 83.68 Neigh | 0.0093796 | 0.0093796 | 0.0093796 | 0.0 | 1.78 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 3.47 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.14 Other | | 0.05749 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778663 -410.4069 -410.4069 -89.837354 128.15882 -150.37405 -247.29683 -410.4069 0 778700 -410.40723 -410.40723 -22.511933 16.749057 -48.796035 -35.488821 -410.40723 0 778800 -410.40725 -410.40725 -0.27542853 -0.25184642 -0.0095529154 -0.56488624 -410.40725 0 778900 -410.40725 -410.40725 -0.0019641669 0.00056526612 -0.003350189 -0.003107578 -410.40725 0 779000 -410.40725 -410.40725 -0.0002006341 -5.6769976e-06 -0.0021756883 0.0015794629 -410.40725 0 779100 -410.40725 -410.40725 -7.3727712e-09 1.2209593e-07 -6.2803264e-08 -8.1410983e-08 -410.40725 0 779200 -410.40725 -410.40725 -8.6434448e-10 -2.9263352e-09 -2.6550246e-11 3.5985196e-10 -410.40725 0 779257 -410.40725 -410.40725 3.1856104e-10 4.1784068e-09 1.564469e-09 -4.7871926e-09 -410.40725 0 Loop time of 0.427895 on 1 procs for 594 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406903994 -410.407250253 -410.407250253 Force two-norm initial, final = 0.280464 5.92787e-12 Force max component initial, final = 0.211552 4.09542e-12 Final line search alpha, max atom move = 1 4.09542e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36464 | 0.36464 | 0.36464 | 0.0 | 85.22 Neigh | 0.010699 | 0.010699 | 0.010699 | 0.0 | 2.50 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 2.99 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.12 Other | | 0.03913 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779257 -410.43781 -410.43781 -92.399582 235.7366 -203.60917 -309.32617 -410.43781 0 779300 -410.43835 -410.43835 -7.4387112 -13.073253 -12.284807 3.0419264 -410.43835 0 779400 -410.43837 -410.43837 -1.6441564 0.67597572 -3.0902097 -2.5182352 -410.43837 0 779500 -410.43837 -410.43837 -0.60162213 -0.55258844 -0.69572145 -0.55655651 -410.43837 0 779569 -410.43837 -410.43837 -0.011140445 -0.013623262 -0.018546917 -0.0012511571 -410.43837 0 Loop time of 0.320756 on 1 procs for 312 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.437814592 -410.43837235 -410.43837235 Force two-norm initial, final = 0.386434 4.15142e-05 Force max component initial, final = 0.264597 1.58656e-05 Final line search alpha, max atom move = 1 1.58656e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26639 | 0.26639 | 0.26639 | 0.0 | 83.05 Neigh | 0.0091896 | 0.0091896 | 0.0091896 | 0.0 | 2.86 Comm | 0.0083387 | 0.0083387 | 0.0083387 | 0.0 | 2.60 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.12 Other | | 0.0364 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779569 -410.47244 -410.47244 -102.05673 296.30668 -255.77594 -346.70094 -410.47244 0 779600 -410.47312 -410.47312 -19.235222 18.206304 -31.945281 -43.966688 -410.47312 0 779700 -410.47316 -410.47316 1.0253462 2.0989929 0.611368 0.3656776 -410.47316 0 779800 -410.47316 -410.47316 0.12073323 0.49005305 0.09759567 -0.22544904 -410.47316 0 779900 -410.47316 -410.47316 0.066788999 0.088492691 0.10946727 0.0024070377 -410.47316 0 780000 -410.47316 -410.47316 -0.0025392073 -0.00242736 -0.0020422594 -0.0031480026 -410.47316 0 780100 -410.47316 -410.47316 -7.9089086e-06 -6.2971039e-05 0.00017519311 -0.00013594879 -410.47316 0 780200 -410.47316 -410.47316 -1.1673368e-07 4.2250863e-09 2.1324253e-08 -3.7575039e-07 -410.47316 0 780300 -410.47316 -410.47316 -8.5041386e-09 -3.0345112e-08 5.8870388e-08 -5.4037691e-08 -410.47316 0 780400 -410.47316 -410.47316 -6.0765104e-09 -4.4591994e-09 -6.7852402e-09 -6.9850915e-09 -410.47316 0 780411 -410.47316 -410.47316 -3.6528305e-09 -3.2660955e-09 -3.1203265e-09 -4.5720696e-09 -410.47316 0 Loop time of 0.75221 on 1 procs for 842 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472441006 -410.473161276 -410.473161276 Force two-norm initial, final = 0.458872 6.14318e-12 Force max component initial, final = 0.296545 3.91102e-12 Final line search alpha, max atom move = 1 3.91102e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63331 | 0.63331 | 0.63331 | 0.0 | 84.19 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 2.38 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 3.13 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.14 Other | | 0.0763 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780411 -410.50644 -410.50644 -98.48825 343.65745 -300.16752 -338.95468 -410.50644 0 780500 -410.50718 -410.50718 -38.905011 -26.29727 -38.300819 -52.116944 -410.50718 0 780600 -410.50719 -410.50719 0.11683229 -0.99232152 1.1936355 0.14918293 -410.50719 0 780700 -410.50719 -410.50719 2.2527554 3.1600432 0.52498856 3.0732343 -410.50719 0 780800 -410.50719 -410.50719 0.47414169 0.49981175 0.2845394 0.63807391 -410.50719 0 780900 -410.50719 -410.50719 0.059705812 0.075671259 0.046528457 0.056917721 -410.50719 0 781000 -410.50719 -410.50719 -0.0034906211 -0.024554502 0.019573798 -0.0054911593 -410.50719 0 781100 -410.50719 -410.50719 0.00041361789 -0.002520072 0.0011954066 0.002565519 -410.50719 0 781162 -410.50719 -410.50719 -6.3608524e-05 -0.00050813381 -0.00045750192 0.00077481016 -410.50719 0 Loop time of 0.70103 on 1 procs for 751 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506441775 -410.507191684 -410.507191684 Force two-norm initial, final = 0.496661 8.89527e-07 Force max component initial, final = 0.293918 6.6274e-07 Final line search alpha, max atom move = 1 6.6274e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58224 | 0.58224 | 0.58224 | 0.0 | 83.05 Neigh | 0.028597 | 0.028597 | 0.028597 | 0.0 | 4.08 Comm | 0.021445 | 0.021445 | 0.021445 | 0.0 | 3.06 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.12 Other | | 0.06775 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781162 -410.53543 -410.53543 -84.79751 373.05958 -335.82283 -291.62928 -410.53543 0 781200 -410.53598 -410.53598 -5.347487 -7.1928815 -3.4529646 -5.3966149 -410.53598 0 781300 -410.536 -410.536 -0.26684363 0.064408163 -1.8021701 0.93723109 -410.536 0 781400 -410.536 -410.536 0.1572911 -0.44218971 0.25107206 0.66299096 -410.536 0 781500 -410.536 -410.536 0.0014960542 -0.013533996 -0.0060173483 0.024039507 -410.536 0 781600 -410.536 -410.536 -5.3318246e-05 -5.9481944e-05 -2.9685758e-05 -7.0787036e-05 -410.536 0 781700 -410.536 -410.536 7.021914e-08 4.4875138e-08 5.1597712e-08 1.1418457e-07 -410.536 0 781800 -410.536 -410.536 -4.5373815e-11 -9.0137957e-10 -9.3010505e-10 1.6953632e-09 -410.536 0 781849 -410.536 -410.536 -1.323806e-08 -3.5096904e-08 -6.4597111e-09 1.8424352e-09 -410.536 0 Loop time of 0.698771 on 1 procs for 687 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535429075 -410.536000844 -410.536000844 Force two-norm initial, final = 0.503957 3.06762e-11 Force max component initial, final = 0.319031 3.00019e-11 Final line search alpha, max atom move = 1 3.00019e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58154 | 0.58154 | 0.58154 | 0.0 | 83.22 Neigh | 0.010789 | 0.010789 | 0.010789 | 0.0 | 1.54 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 2.70 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.012497 | 0.012497 | 0.012497 | 0.0 | 1.79 Other | | 0.07495 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 26 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781849 -410.55336 -410.55336 -131.71698 327.72398 -371.56046 -351.31446 -410.55336 0 781900 -410.55388 -410.55388 -14.526381 -17.412917 -29.498771 3.3325448 -410.55388 0 782000 -410.5539 -410.5539 1.4010296 1.4048126 0.95323559 1.8450406 -410.5539 0 782100 -410.5539 -410.5539 -0.12913716 -1.2487376 0.75951772 0.10180835 -410.5539 0 782200 -410.5539 -410.5539 0.11904637 0.082780656 0.13184294 0.1425155 -410.5539 0 782300 -410.5539 -410.5539 -0.0039950558 0.04629124 -0.042590883 -0.015685524 -410.5539 0 782400 -410.5539 -410.5539 0.0057664287 -0.03282955 0.034293794 0.015835041 -410.5539 0 782500 -410.5539 -410.5539 0.0020561511 0.0043004561 -0.000482198 0.0023501951 -410.5539 0 782600 -410.5539 -410.5539 -1.0100008e-06 5.0115471e-05 5.2817949e-05 -0.00010596342 -410.5539 0 782700 -410.5539 -410.5539 -2.3085058e-09 1.8913133e-08 -1.100428e-08 -1.4834371e-08 -410.5539 0 782721 -410.5539 -410.5539 -7.9678007e-09 -8.2770978e-09 -6.6854962e-09 -8.9408082e-09 -410.5539 0 Loop time of 0.675601 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.553364329 -410.553902706 -410.553902706 Force two-norm initial, final = 0.523747 1.66614e-11 Force max component initial, final = 0.317728 7.64607e-12 Final line search alpha, max atom move = 1 7.64607e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55394 | 0.55394 | 0.55394 | 0.0 | 81.99 Neigh | 0.018887 | 0.018887 | 0.018887 | 0.0 | 2.80 Comm | 0.023801 | 0.023801 | 0.023801 | 0.0 | 3.52 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.15 Other | | 0.07781 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782721 -410.55433 -410.55433 -0.060282525 365.83439 -361.98296 -4.0322744 -410.55433 0 782800 -410.55457 -410.55457 -25.512705 -8.5422163 -22.605341 -45.390559 -410.55457 0 782900 -410.55458 -410.55458 -0.65444628 -0.94924407 0.87588644 -1.8899812 -410.55458 0 783000 -410.55458 -410.55458 -0.37887919 -2.0669035 1.3372972 -0.40703124 -410.55458 0 783100 -410.55458 -410.55458 -0.022791991 -0.30703871 -0.14706198 0.38572472 -410.55458 0 783200 -410.55458 -410.55458 0.26960439 0.16028931 0.28605826 0.3624656 -410.55458 0 783300 -410.55458 -410.55458 -0.053692653 -0.13109371 -0.0070837377 -0.02290051 -410.55458 0 783400 -410.55458 -410.55458 -0.021816694 -0.020204301 -0.038030714 -0.0072150658 -410.55458 0 783500 -410.55458 -410.55458 1.7317808e-06 -7.3909813e-05 -3.8387052e-05 0.00011749221 -410.55458 0 783600 -410.55458 -410.55458 -1.022322e-07 -1.0472771e-07 -1.1073527e-07 -9.123362e-08 -410.55458 0 783646 -410.55458 -410.55458 7.5484846e-08 4.6061507e-08 1.0826276e-07 7.2130273e-08 -410.55458 0 Loop time of 0.874393 on 1 procs for 925 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.554326913 -410.554581029 -410.554581029 Force two-norm initial, final = 0.441475 1.20704e-10 Force max component initial, final = 0.312798 9.25968e-11 Final line search alpha, max atom move = 1 9.25968e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75184 | 0.75184 | 0.75184 | 0.0 | 85.98 Neigh | 0.014013 | 0.014013 | 0.014013 | 0.0 | 1.60 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 2.86 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.12 Other | | 0.08226 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783646 -410.53262 -410.53262 151.28336 373.86627 -328.06123 408.04503 -410.53262 0 783700 -410.53326 -410.53326 -2.1453919 -0.57374214 3.1294226 -8.9918561 -410.53326 0 783800 -410.53329 -410.53329 0.65589946 2.2492706 1.3542842 -1.6358564 -410.53329 0 783900 -410.53329 -410.53329 0.5862733 1.2381253 0.47898331 0.041711328 -410.53329 0 784000 -410.53329 -410.53329 -0.17947634 -0.23773247 -0.18201915 -0.11867741 -410.53329 0 784100 -410.53329 -410.53329 -0.026417711 -0.065585382 0.24930916 -0.26297691 -410.53329 0 784200 -410.53329 -410.53329 0.2044194 0.25460087 0.22114787 0.13750947 -410.53329 0 784300 -410.53329 -410.53329 0.027612874 0.032307391 -0.011192297 0.061723528 -410.53329 0 784400 -410.53329 -410.53329 0.055437251 0.034859266 0.075525878 0.05592661 -410.53329 0 784500 -410.53329 -410.53329 9.8483753e-06 -0.00023715996 -7.8093973e-05 0.00034479906 -410.53329 0 784600 -410.53329 -410.53329 9.7730841e-07 4.1500864e-07 8.7044482e-07 1.6464718e-06 -410.53329 0 784700 -410.53329 -410.53329 2.7065816e-09 9.5691802e-10 -3.157642e-09 1.0320469e-08 -410.53329 0 784800 -410.53329 -410.53329 -1.211183e-10 7.0516582e-10 -4.5266547e-09 3.4581339e-09 -410.53329 0 784823 -410.53329 -410.53329 -2.3097598e-09 -4.1142355e-09 -3.025538e-09 2.1049405e-10 -410.53329 0 Loop time of 0.990338 on 1 procs for 1177 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.532622413 -410.533286594 -410.533286594 Force two-norm initial, final = 0.556392 4.94782e-12 Force max component initial, final = 0.348891 3.51734e-12 Final line search alpha, max atom move = 1 3.51734e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80287 | 0.80287 | 0.80287 | 0.0 | 81.07 Neigh | 0.017848 | 0.017848 | 0.017848 | 0.0 | 1.80 Comm | 0.047922 | 0.047922 | 0.047922 | 0.0 | 4.84 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.14 Other | | 0.1201 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784823 -410.48623 -410.48623 180.86601 269.36503 -301.03107 574.26406 -410.48623 0 784900 -410.48775 -410.48775 -3.0339693 -1.599131 -0.33002992 -7.1727471 -410.48775 0 785000 -410.48776 -410.48776 4.1936195 3.7935419 3.8728855 4.9144309 -410.48776 0 785100 -410.48777 -410.48777 -0.0052739373 -0.042643625 -0.10143308 0.1282549 -410.48777 0 785200 -410.48777 -410.48777 0.085149803 0.078791771 0.089774479 0.086883158 -410.48777 0 785300 -410.48777 -410.48777 0.00043125573 -0.0041015274 0.0065454687 -0.0011501741 -410.48777 0 785400 -410.48777 -410.48777 2.0757891e-05 4.9831716e-05 4.1300772e-05 -2.8858814e-05 -410.48777 0 785492 -410.48777 -410.48777 1.0573488e-06 6.0815296e-06 -1.2347087e-05 9.4376034e-06 -410.48777 0 Loop time of 0.88221 on 1 procs for 669 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.486229475 -410.487765046 -410.487765046 Force two-norm initial, final = 0.618684 1.45502e-08 Force max component initial, final = 0.491067 1.05626e-08 Final line search alpha, max atom move = 1 1.05626e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7221 | 0.7221 | 0.7221 | 0.0 | 81.85 Neigh | 0.013435 | 0.013435 | 0.013435 | 0.0 | 1.52 Comm | 0.047235 | 0.047235 | 0.047235 | 0.0 | 5.35 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.08 Other | | 0.09863 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785492 -410.41606 -410.41606 210.39577 147.40534 -259.27269 743.05467 -410.41606 0 785500 -410.41817 -410.41817 256.02239 241.22236 165.71313 361.13167 -410.41817 0 785600 -410.41892 -410.41892 7.1990029 7.8710229 7.4240936 6.3018922 -410.41892 0 785700 -410.41892 -410.41892 0.57661495 0.21926047 0.484949 1.0256354 -410.41892 0 785800 -410.41892 -410.41892 0.21201101 -0.24660248 0.22245846 0.66017705 -410.41892 0 785900 -410.41892 -410.41892 0.0059879423 -0.011528512 0.047770434 -0.018278095 -410.41892 0 786000 -410.41892 -410.41892 0.010118628 0.015648581 0.011309889 0.0033974152 -410.41892 0 786100 -410.41892 -410.41892 0.00017204494 0.00067532236 -0.00029669498 0.00013750746 -410.41892 0 786200 -410.41892 -410.41892 1.0478368e-06 -5.1452023e-05 -5.3713154e-05 0.00010830869 -410.41892 0 786300 -410.41892 -410.41892 8.4669135e-09 2.4570354e-09 1.5084642e-08 7.8590633e-09 -410.41892 0 786339 -410.41892 -410.41892 -1.3953943e-08 4.5507446e-09 -2.5212754e-08 -2.119982e-08 -410.41892 0 Loop time of 0.668912 on 1 procs for 847 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416059521 -410.418921011 -410.418921011 Force two-norm initial, final = 0.718107 2.89422e-11 Force max component initial, final = 0.635487 2.15708e-11 Final line search alpha, max atom move = 1 2.15708e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55596 | 0.55596 | 0.55596 | 0.0 | 83.11 Neigh | 0.020235 | 0.020235 | 0.020235 | 0.0 | 3.02 Comm | 0.019609 | 0.019609 | 0.019609 | 0.0 | 2.93 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.07216 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786339 -410.32605 -410.32605 275.61728 53.379425 -205.69945 979.17187 -410.32605 0 786400 -410.33065 -410.33065 9.102569 3.6543685 14.577069 9.0762695 -410.33065 0 786500 -410.33073 -410.33073 -0.78139799 -0.78841963 -1.9411955 0.38542113 -410.33073 0 786600 -410.33073 -410.33073 -0.73508591 -1.0774583 -0.19947041 -0.92832903 -410.33073 0 786700 -410.33073 -410.33073 -0.058674964 -2.582646 0.82646423 1.5801569 -410.33073 0 786800 -410.33073 -410.33073 0.031327252 -0.12886753 0.12369567 0.099153624 -410.33073 0 786837 -410.33073 -410.33073 -0.023192499 -0.036374796 -0.020107861 -0.01309484 -410.33073 0 Loop time of 0.362232 on 1 procs for 498 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326051795 -410.33073261 -410.33073261 Force two-norm initial, final = 0.901283 3.81331e-05 Force max component initial, final = 0.837556 3.11239e-05 Final line search alpha, max atom move = 1 3.11239e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28152 | 0.28152 | 0.28152 | 0.0 | 77.72 Neigh | 0.022079 | 0.022079 | 0.022079 | 0.0 | 6.10 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 3.29 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.13 Other | | 0.04617 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786837 -410.22354 -410.22354 322.66974 -32.631409 -152.71007 1153.3507 -410.22354 0 786900 -410.22958 -410.22958 -3.0306081 10.771281 -55.541363 35.678257 -410.22958 0 787000 -410.22974 -410.22974 -0.62521203 -0.73808687 -0.56046359 -0.57708563 -410.22974 0 787100 -410.22974 -410.22974 -2.437304 -1.6069414 -4.9608033 -0.74416728 -410.22974 0 787200 -410.22974 -410.22974 -0.055282265 -0.78892914 0.47242963 0.15065271 -410.22974 0 787300 -410.22974 -410.22974 -0.0018157015 0.017395294 -0.0032062368 -0.019636162 -410.22974 0 787400 -410.22974 -410.22974 -3.1292159e-07 -1.7259176e-07 -5.2614595e-07 -2.4002706e-07 -410.22974 0 787500 -410.22974 -410.22974 -8.8788788e-09 5.7436817e-10 -2.4984557e-08 -2.2264478e-09 -410.22974 0 787508 -410.22974 -410.22974 -1.0663857e-08 -1.0785073e-08 -1.7313453e-08 -3.8930459e-09 -410.22974 0 Loop time of 0.94409 on 1 procs for 671 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22354027 -410.229744008 -410.229744008 Force two-norm initial, final = 1.04673 3.82075e-11 Force max component initial, final = 0.986757 1.48181e-11 Final line search alpha, max atom move = 1 1.48181e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77571 | 0.77571 | 0.77571 | 0.0 | 82.16 Neigh | 0.046023 | 0.046023 | 0.046023 | 0.0 | 4.87 Comm | 0.057136 | 0.057136 | 0.057136 | 0.0 | 6.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.07 Other | | 0.06446 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 104 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787508 -410.11702 -410.11702 365.69926 -72.240774 -89.086969 1258.4255 -410.11702 0 787600 -410.1244 -410.1244 -12.048622 -2.8733119 2.8209854 -36.093539 -410.1244 0 787700 -410.12442 -410.12442 -0.26721893 -1.8830185 5.2007344 -4.1193726 -410.12442 0 787800 -410.12442 -410.12442 -0.085739526 -0.075164394 -0.051373469 -0.13068071 -410.12442 0 787900 -410.12442 -410.12442 -0.0018455784 -0.0018675025 -0.0018133844 -0.0018558483 -410.12442 0 788000 -410.12442 -410.12442 -3.3295006e-05 -4.9265823e-05 -2.1812427e-06 -4.8437953e-05 -410.12442 0 788100 -410.12442 -410.12442 -2.0294186e-08 3.9512069e-08 -1.3048841e-07 3.009378e-08 -410.12442 0 788183 -410.12442 -410.12442 2.0994914e-09 9.5506349e-09 -8.6965562e-10 -2.3825052e-09 -410.12442 0 Loop time of 0.609407 on 1 procs for 675 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.117023437 -410.124420519 -410.124420519 Force two-norm initial, final = 1.13546 8.73989e-12 Force max component initial, final = 1.07697 8.1782e-12 Final line search alpha, max atom move = 1 8.1782e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47043 | 0.47043 | 0.47043 | 0.0 | 77.20 Neigh | 0.059298 | 0.059298 | 0.059298 | 0.0 | 9.73 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 3.19 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.13 Other | | 0.05933 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788183 -410.01378 -410.01378 345.43587 -151.16531 -71.463579 1258.9365 -410.01378 0 788200 -410.0199 -410.0199 26.293413 22.155131 51.399177 5.3259311 -410.0199 0 788300 -410.02075 -410.02075 1.2577658 18.526046 -11.447672 -3.3050769 -410.02075 0 788400 -410.02075 -410.02075 1.7887468 0.65728122 0.14553589 4.5634232 -410.02075 0 788500 -410.02076 -410.02076 -1.1373939 -1.1303542 -0.41857818 -1.8632492 -410.02076 0 788600 -410.02076 -410.02076 0.10715703 0.34750371 0.49088733 -0.51691995 -410.02076 0 788700 -410.02076 -410.02076 0.00054847607 0.00072316553 0.0019546451 -0.0010323824 -410.02076 0 788800 -410.02076 -410.02076 6.3851873e-05 9.0422606e-05 5.2498876e-05 4.8634138e-05 -410.02076 0 788900 -410.02076 -410.02076 5.2933824e-07 5.8925158e-07 5.1840247e-07 4.8036068e-07 -410.02076 0 788916 -410.02076 -410.02076 1.7354439e-06 1.8809378e-06 4.313308e-06 -9.8791415e-07 -410.02076 0 Loop time of 0.57516 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.013784997 -410.020755722 -410.020755722 Force two-norm initial, final = 1.13961 4.61738e-09 Force max component initial, final = 1.0778 3.69385e-09 Final line search alpha, max atom move = 1 3.69385e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45792 | 0.45792 | 0.45792 | 0.0 | 79.62 Neigh | 0.030573 | 0.030573 | 0.030573 | 0.0 | 5.32 Comm | 0.021125 | 0.021125 | 0.021125 | 0.0 | 3.67 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.15 Other | | 0.06452 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788916 -409.91609 -409.91609 380.43233 -101.79029 -9.5307063 1252.618 -409.91609 0 789000 -409.92278 -409.92278 11.564489 9.2846385 12.545122 12.863705 -409.92278 0 789100 -409.92283 -409.92283 0.6059558 0.68317598 0.73667515 0.39801626 -409.92283 0 789200 -409.92283 -409.92283 0.1687014 0.062273525 0.4702938 -0.026463138 -409.92283 0 789300 -409.92283 -409.92283 0.37390562 0.65327714 0.32379961 0.1446401 -409.92283 0 789400 -409.92283 -409.92283 0.0019254766 -0.0019955602 0.010787085 -0.0030150955 -409.92283 0 789500 -409.92283 -409.92283 -0.0041564846 -0.00012130661 -0.0077831629 -0.0045649842 -409.92283 0 789600 -409.92283 -409.92283 -8.1203641e-07 -5.6838062e-06 1.1876904e-05 -8.6292069e-06 -409.92283 0 789689 -409.92283 -409.92283 2.406602e-08 2.9232919e-08 1.3522499e-08 2.9442641e-08 -409.92283 0 Loop time of 0.774608 on 1 procs for 773 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916085961 -409.922833382 -409.922833382 Force two-norm initial, final = 1.12714 4.02366e-11 Force max component initial, final = 1.07272 2.52101e-11 Final line search alpha, max atom move = 1 2.52101e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64015 | 0.64015 | 0.64015 | 0.0 | 82.64 Neigh | 0.033341 | 0.033341 | 0.033341 | 0.0 | 4.30 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 2.81 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.11 Other | | 0.07836 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789689 -409.91536 -409.91536 24.115677 3.3197238 -23.069091 92.096397 -409.91536 0 789700 -409.91539 -409.91539 -14.605699 -7.7832607 -18.242347 -17.791488 -409.91539 0 789800 -409.9154 -409.9154 -0.036799639 -0.26167476 0.4220715 -0.27079565 -409.9154 0 789900 -409.9154 -409.9154 0.084640794 0.14310962 0.059728473 0.051084285 -409.9154 0 790000 -409.9154 -409.9154 -0.0064890218 -0.024232286 0.024643549 -0.019878328 -409.9154 0 790100 -409.9154 -409.9154 7.287795e-05 0.00092923679 -0.00063224149 -7.8361444e-05 -409.9154 0 790200 -409.9154 -409.9154 5.9288773e-07 -8.1649376e-06 1.4755599e-05 -4.8119979e-06 -409.9154 0 790300 -409.9154 -409.9154 -3.3803848e-09 6.3362338e-08 -2.5097625e-08 -4.8405868e-08 -409.9154 0 790400 -409.9154 -409.9154 -3.3839796e-09 -3.6918202e-09 -3.8872692e-09 -2.5728494e-09 -409.9154 0 790426 -409.9154 -409.9154 -7.5406672e-10 -7.6209488e-10 -3.9243894e-10 -1.1076663e-09 -409.9154 0 Loop time of 0.64561 on 1 procs for 737 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915360888 -409.915399733 -409.915399733 Force two-norm initial, final = 0.0849747 3.25491e-12 Force max component initial, final = 0.0788972 9.48902e-13 Final line search alpha, max atom move = 1 9.48902e-13 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53787 | 0.53787 | 0.53787 | 0.0 | 83.31 Neigh | 0.020576 | 0.020576 | 0.020576 | 0.0 | 3.19 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 2.60 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.11 Other | | 0.06948 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790426 -409.81989 -409.81989 309.99729 -187.92788 -26.576871 1144.4966 -409.81989 0 790500 -409.82539 -409.82539 45.766953 15.666814 79.805559 41.828487 -409.82539 0 790600 -409.82544 -409.82544 1.8662501 4.004904 -4.3784337 5.97228 -409.82544 0 790700 -409.82544 -409.82544 3.6190584 5.495958 7.3242113 -1.9629941 -409.82544 0 790800 -409.82544 -409.82544 0.63002937 0.7492487 0.073189639 1.0676498 -409.82544 0 790900 -409.82544 -409.82544 0.036493805 -0.0070437112 0.038087724 0.078437402 -409.82544 0 791000 -409.82544 -409.82544 0.0022199657 -0.0044209046 0.0055449225 0.0055358792 -409.82544 0 791033 -409.82544 -409.82544 -0.0019144297 -0.030140771 0.01332353 0.011073952 -409.82544 0 Loop time of 0.742188 on 1 procs for 607 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.81989435 -409.82544475 -409.82544475 Force two-norm initial, final = 1.03853 3.12947e-05 Force max component initial, final = 0.980493 2.58346e-05 Final line search alpha, max atom move = 1 2.58346e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60208 | 0.60208 | 0.60208 | 0.0 | 81.12 Neigh | 0.048232 | 0.048232 | 0.048232 | 0.0 | 6.50 Comm | 0.030829 | 0.030829 | 0.030829 | 0.0 | 4.15 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.08 Other | | 0.0603 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791033 -409.74137 -409.74137 278.18955 -178.77864 -10.289275 1023.6366 -409.74137 0 791100 -409.7457 -409.7457 -0.41907992 5.4239733 -4.5402676 -2.1409455 -409.7457 0 791200 -409.74577 -409.74577 1.5619964 2.3457321 -0.68888588 3.0291431 -409.74577 0 791300 -409.74577 -409.74577 1.495199 1.3429631 2.0731485 1.0694852 -409.74577 0 791400 -409.74577 -409.74577 0.0418836 -0.23906148 -0.2089405 0.57365278 -409.74577 0 791500 -409.74577 -409.74577 0.17382801 0.069324742 0.035501495 0.41665778 -409.74577 0 791600 -409.74577 -409.74577 0.13105878 0.31894955 -0.079088946 0.15331573 -409.74577 0 791700 -409.74577 -409.74577 0.01908201 0.11719295 -0.070368586 0.010421667 -409.74577 0 791800 -409.74577 -409.74577 0.0024105181 0.0019947948 0.0027506655 0.002486094 -409.74577 0 791900 -409.74577 -409.74577 1.7334421e-05 9.8225689e-06 9.4068299e-06 3.2773863e-05 -409.74577 0 792000 -409.74577 -409.74577 3.1732778e-06 2.5944454e-06 1.1940538e-06 5.7313342e-06 -409.74577 0 792100 -409.74577 -409.74577 1.5415612e-08 1.9546486e-08 1.3159577e-08 1.3540773e-08 -409.74577 0 792200 -409.74577 -409.74577 2.7786423e-09 1.0038657e-08 -2.6014547e-09 8.9872419e-10 -409.74577 0 792300 -409.74577 -409.74577 -1.5610125e-09 1.4950286e-09 -1.7972617e-09 -4.3808044e-09 -409.74577 0 792302 -409.74577 -409.74577 8.2774503e-10 -7.5064596e-10 -4.4238831e-10 3.6762694e-09 -409.74577 0 Loop time of 1.07108 on 1 procs for 1269 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.74137115 -409.745771234 -409.745771234 Force two-norm initial, final = 0.929496 3.56525e-12 Force max component initial, final = 0.877218 3.15001e-12 Final line search alpha, max atom move = 1 3.15001e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9031 | 0.9031 | 0.9031 | 0.0 | 84.32 Neigh | 0.039802 | 0.039802 | 0.039802 | 0.0 | 3.72 Comm | 0.030541 | 0.030541 | 0.030541 | 0.0 | 2.85 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.11 Other | | 0.09625 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792302 -409.67451 -409.67451 240.07824 -158.6502 0.32377684 878.56115 -409.67451 0 792400 -409.67772 -409.67772 6.3307146 7.6375373 2.4551581 8.8994486 -409.67772 0 792500 -409.67774 -409.67774 -0.16272319 -0.26628286 0.072347721 -0.29423442 -409.67774 0 792600 -409.67774 -409.67774 0.23264263 0.34494378 0.066788563 0.28619553 -409.67774 0 792700 -409.67774 -409.67774 -0.002054638 -0.16400519 0.13837371 0.019467567 -409.67774 0 792800 -409.67774 -409.67774 1.4230258e-05 8.5912824e-05 9.3658424e-05 -0.00013688048 -409.67774 0 792900 -409.67774 -409.67774 -1.6262908e-05 -1.8621974e-05 -1.9121146e-05 -1.1045604e-05 -409.67774 0 792917 -409.67774 -409.67774 -6.4284168e-07 -6.4238153e-07 -7.4636376e-07 -5.3977974e-07 -409.67774 0 Loop time of 0.726945 on 1 procs for 615 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674505447 -409.677735507 -409.677735507 Force two-norm initial, final = 0.798035 1.74657e-09 Force max component initial, final = 0.753107 6.39926e-10 Final line search alpha, max atom move = 1 6.39926e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53864 | 0.53864 | 0.53864 | 0.0 | 74.10 Neigh | 0.052299 | 0.052299 | 0.052299 | 0.0 | 7.19 Comm | 0.035328 | 0.035328 | 0.035328 | 0.0 | 4.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.0999 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792917 -409.61991 -409.61991 194.4572 -132.51376 0.11016229 715.77519 -409.61991 0 793000 -409.62206 -409.62206 -61.593787 -84.740955 -87.940834 -12.099572 -409.62206 0 793100 -409.62209 -409.62209 -0.15295631 -1.5424372 0.97236619 0.11120211 -409.62209 0 793200 -409.62209 -409.62209 0.028355733 0.046466892 0.01955046 0.019049848 -409.62209 0 793300 -409.62209 -409.62209 0.00065813367 -0.00062760183 -0.0008596388 0.0034616416 -409.62209 0 793400 -409.62209 -409.62209 -1.5825253e-09 -9.4510289e-08 7.1048377e-08 1.8714335e-08 -409.62209 0 793500 -409.62209 -409.62209 7.0970581e-09 1.1948876e-08 -2.1786903e-09 1.1520989e-08 -409.62209 0 793600 -409.62209 -409.62209 -1.7315756e-09 -2.6889584e-09 3.3794025e-10 -2.8437088e-09 -409.62209 0 793666 -409.62209 -409.62209 2.3662883e-09 7.2096293e-10 -1.1017121e-09 7.4796142e-09 -409.62209 0 Loop time of 0.752175 on 1 procs for 749 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619909573 -409.622094873 -409.622094873 Force two-norm initial, final = 0.650407 6.72993e-12 Force max component initial, final = 0.61372 6.41282e-12 Final line search alpha, max atom move = 1 6.41282e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62369 | 0.62369 | 0.62369 | 0.0 | 82.92 Neigh | 0.031321 | 0.031321 | 0.031321 | 0.0 | 4.16 Comm | 0.028519 | 0.028519 | 0.028519 | 0.0 | 3.79 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.11 Other | | 0.0677 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793666 -409.57849 -409.57849 173.77383 -87.670517 47.00737 561.98465 -409.57849 0 793700 -409.57973 -409.57973 -7.838081 -25.237391 6.5973371 -4.8741892 -409.57973 0 793800 -409.57983 -409.57983 -1.5264373 -0.86543842 -0.46155825 -3.2523153 -409.57983 0 793900 -409.57983 -409.57983 -1.2854352 -0.84912063 -2.556986 -0.45019892 -409.57983 0 794000 -409.57983 -409.57983 -1.0927783 -1.8113723 -0.13243303 -1.3345295 -409.57983 0 794100 -409.57983 -409.57983 0.0013285072 -0.01391726 0.015191554 0.002711228 -409.57983 0 794200 -409.57983 -409.57983 0.00013240098 0.00099648664 -0.0012896294 0.00069034565 -409.57983 0 794300 -409.57983 -409.57983 -2.4253445e-05 -3.234238e-05 -1.6819882e-05 -2.3598074e-05 -409.57983 0 794400 -409.57983 -409.57983 1.1853181e-06 1.2264966e-06 1.1583742e-06 1.1710834e-06 -409.57983 0 794437 -409.57983 -409.57983 -3.7787754e-08 -1.3985764e-10 -8.2076364e-08 -3.1147042e-08 -409.57983 0 Loop time of 0.733899 on 1 procs for 771 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.5784923 -409.579834923 -409.579834923 Force two-norm initial, final = 0.51 8.64351e-11 Force max component initial, final = 0.481968 7.04001e-11 Final line search alpha, max atom move = 1 7.04001e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58626 | 0.58626 | 0.58626 | 0.0 | 79.88 Neigh | 0.027302 | 0.027302 | 0.027302 | 0.0 | 3.72 Comm | 0.036149 | 0.036149 | 0.036149 | 0.0 | 4.93 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.22 Other | | 0.08239 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794437 -409.54997 -409.54997 104.9216 -62.091964 4.3514947 372.50526 -409.54997 0 794500 -409.55054 -409.55054 1.3488314 -16.540223 13.319142 7.2675746 -409.55054 0 794600 -409.55056 -409.55056 6.1328438 3.3740618 5.1669198 9.8575497 -409.55056 0 794700 -409.55056 -409.55056 -0.23203681 0.061269619 -0.28262359 -0.47475646 -409.55056 0 794800 -409.55056 -409.55056 0.10567877 0.16720047 0.092771432 0.057064404 -409.55056 0 794900 -409.55056 -409.55056 0.00025881296 -0.0041469103 0.003016208 0.0019071412 -409.55056 0 795000 -409.55056 -409.55056 6.0114042e-05 3.7812139e-05 0.000145691 -3.1610182e-06 -409.55056 0 795100 -409.55056 -409.55056 6.4344524e-05 8.8072631e-05 1.5900195e-05 8.9060746e-05 -409.55056 0 795200 -409.55056 -409.55056 1.2302572e-07 1.6800786e-07 9.3761856e-08 1.0730745e-07 -409.55056 0 795300 -409.55056 -409.55056 -6.0225288e-09 -1.9680829e-09 -1.3227754e-08 -2.8717494e-09 -409.55056 0 795364 -409.55056 -409.55056 8.2543493e-10 3.599039e-10 1.5037247e-09 6.1267621e-10 -409.55056 0 Loop time of 0.826074 on 1 procs for 927 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549965478 -409.550561576 -409.550561576 Force two-norm initial, final = 0.337495 2.01731e-12 Force max component initial, final = 0.319526 1.28999e-12 Final line search alpha, max atom move = 1 1.28999e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71716 | 0.71716 | 0.71716 | 0.0 | 86.81 Neigh | 0.013726 | 0.013726 | 0.013726 | 0.0 | 1.66 Comm | 0.022185 | 0.022185 | 0.022185 | 0.0 | 2.69 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.11 Other | | 0.07192 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795364 -409.53446 -409.53446 124.40721 85.809513 43.253361 244.15877 -409.53446 0 795400 -409.53471 -409.53471 -11.152862 9.9127409 -10.166018 -33.205308 -409.53471 0 795500 -409.53472 -409.53472 -0.9205502 -1.99697 -0.69675493 -0.067925638 -409.53472 0 795600 -409.53472 -409.53472 -0.90224774 -0.69677686 -1.6161374 -0.39382894 -409.53472 0 795700 -409.53472 -409.53472 -0.78577496 0.16955506 -1.7152489 -0.81163103 -409.53472 0 795800 -409.53472 -409.53472 0.0015272835 -0.11893139 0.12987346 -0.0063602201 -409.53472 0 795900 -409.53472 -409.53472 6.5865291e-05 -0.0015168169 4.5528877e-05 0.0016688839 -409.53472 0 796000 -409.53472 -409.53472 6.9406829e-05 0.00045113731 -0.00021341441 -2.9502409e-05 -409.53472 0 796100 -409.53472 -409.53472 1.0313838e-07 3.3793379e-07 3.4789815e-07 -3.7641679e-07 -409.53472 0 796200 -409.53472 -409.53472 -6.0855969e-09 -2.2329807e-08 -3.8711528e-08 4.2784544e-08 -409.53472 0 796223 -409.53472 -409.53472 5.6156852e-09 9.2472007e-09 -1.3551082e-09 8.9549631e-09 -409.53472 0 Loop time of 0.594336 on 1 procs for 859 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534459088 -409.534720817 -409.534720817 Force two-norm initial, final = 0.233508 1.20516e-11 Force max component initial, final = 0.209458 7.93359e-12 Final line search alpha, max atom move = 1 7.93359e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49645 | 0.49645 | 0.49645 | 0.0 | 83.53 Neigh | 0.010126 | 0.010126 | 0.010126 | 0.0 | 1.70 Comm | 0.020399 | 0.020399 | 0.020399 | 0.0 | 3.43 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.14 Other | | 0.06639 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796223 -409.53315 -409.53315 1.1695343 -4.6974979 -8.9129591 17.11906 -409.53315 0 796300 -409.53318 -409.53318 2.7910148 2.9729162 4.8522514 0.54787669 -409.53318 0 796400 -409.53318 -409.53318 -0.10907413 -1.7616231 3.4739127 -2.039512 -409.53318 0 796500 -409.53318 -409.53318 -0.051585477 -0.087864192 -0.45019946 0.38330722 -409.53318 0 796600 -409.53318 -409.53318 0.095173142 0.54383283 -0.20948435 -0.048829053 -409.53318 0 796700 -409.53318 -409.53318 -0.0084936479 -0.0041452093 -0.014844231 -0.006491503 -409.53318 0 796782 -409.53318 -409.53318 -0.00018775203 -0.00073316418 3.9707062e-05 0.00013020103 -409.53318 0 Loop time of 0.389322 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.53315117 -409.5331815 -409.5331815 Force two-norm initial, final = 0.0270923 7.19732e-07 Force max component initial, final = 0.0146878 6.29041e-07 Final line search alpha, max atom move = 1 6.29041e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32634 | 0.32634 | 0.32634 | 0.0 | 83.82 Neigh | 0.0048385 | 0.0048385 | 0.0048385 | 0.0 | 1.24 Comm | 0.013388 | 0.013388 | 0.013388 | 0.0 | 3.44 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.14 Other | | 0.0441 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796782 -409.54537 -409.54537 -110.84814 -92.837435 -40.527594 -199.1794 -409.54537 0 796800 -409.54553 -409.54553 -3.8041989 -4.9332176 -7.0862268 0.60684777 -409.54553 0 796900 -409.54555 -409.54555 -5.4858116 -7.5453598 -6.3014335 -2.6106416 -409.54555 0 797000 -409.54555 -409.54555 -1.0945798 -1.2808954 -0.64858585 -1.3542581 -409.54555 0 797100 -409.54555 -409.54555 -0.51776122 -0.60350519 -0.37961443 -0.57016403 -409.54555 0 797200 -409.54555 -409.54555 0.051185269 0.0059609216 -0.1123041 0.25989898 -409.54555 0 797300 -409.54555 -409.54555 0.0013629488 9.8196153e-05 -0.0035437193 0.0075343696 -409.54555 0 797400 -409.54555 -409.54555 1.8134333e-05 2.4304449e-05 1.1970156e-05 1.8128393e-05 -409.54555 0 797500 -409.54555 -409.54555 -9.1380721e-08 -1.45937e-06 -8.3076875e-07 2.0159966e-06 -409.54555 0 797600 -409.54555 -409.54555 -1.1525471e-08 -3.5272209e-09 -2.0567816e-08 -1.0481376e-08 -409.54555 0 797653 -409.54555 -409.54555 -4.9234754e-09 4.7231981e-09 -1.1239371e-08 -8.2542529e-09 -409.54555 0 Loop time of 0.990926 on 1 procs for 871 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.545371981 -409.545549862 -409.545549862 Force two-norm initial, final = 0.198269 1.28215e-11 Force max component initial, final = 0.170892 9.64218e-12 Final line search alpha, max atom move = 1 9.64218e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79606 | 0.79606 | 0.79606 | 0.0 | 80.34 Neigh | 0.011132 | 0.011132 | 0.011132 | 0.0 | 1.12 Comm | 0.030901 | 0.030901 | 0.030901 | 0.0 | 3.12 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.09 Other | | 0.1517 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797653 -409.57135 -409.57135 -89.796594 59.744041 -9.1906576 -319.94317 -409.57135 0 797700 -409.5718 -409.5718 -37.724715 -33.525756 -48.914007 -30.734383 -409.5718 0 797800 -409.57182 -409.57182 1.0522695 1.112095 0.077508731 1.9672048 -409.57182 0 797900 -409.57182 -409.57182 -0.2473316 -0.83711007 1.8064789 -1.7113636 -409.57182 0 798000 -409.57182 -409.57182 -0.16302565 0.20931124 -0.31313793 -0.38525026 -409.57182 0 798100 -409.57182 -409.57182 -0.010817666 -0.037845406 -0.021206804 0.026599212 -409.57182 0 798200 -409.57182 -409.57182 -0.00019348817 -0.00022266611 -0.00021589082 -0.00014190757 -409.57182 0 798300 -409.57182 -409.57182 -6.7772751e-06 -1.3911619e-05 -4.2433234e-06 -2.1768824e-06 -409.57182 0 798400 -409.57182 -409.57182 -2.7734666e-08 1.5348372e-07 -1.6326552e-07 -7.3422202e-08 -409.57182 0 798500 -409.57182 -409.57182 -1.091344e-08 -1.549527e-08 -2.0932436e-09 -1.5151805e-08 -409.57182 0 798511 -409.57182 -409.57182 -1.3533499e-08 -4.1218881e-08 -3.156783e-08 3.2186213e-08 -409.57182 0 Loop time of 0.666357 on 1 procs for 858 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.571354792 -409.571817264 -409.571817264 Force two-norm initial, final = 0.290893 5.44157e-11 Force max component initial, final = 0.274477 3.53561e-11 Final line search alpha, max atom move = 1 3.53561e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53489 | 0.53489 | 0.53489 | 0.0 | 80.27 Neigh | 0.031377 | 0.031377 | 0.031377 | 0.0 | 4.71 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 3.33 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.13 Other | | 0.07686 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798511 -409.60979 -409.60979 -159.52312 76.513793 -56.551392 -498.53177 -409.60979 0 798600 -409.61091 -409.61091 -0.78252841 -0.82559765 -2.2086109 0.68662332 -409.61091 0 798700 -409.61092 -409.61092 0.43098626 0.51253916 -0.41950523 1.1999249 -409.61092 0 798800 -409.61092 -409.61092 -0.027129928 0.035247569 0.0083336626 -0.12497102 -409.61092 0 798900 -409.61092 -409.61092 -0.02981412 -0.0333023 -0.012680787 -0.043459273 -409.61092 0 799000 -409.61092 -409.61092 -4.6326414e-05 -8.2229193e-06 -4.0706937e-05 -9.0049385e-05 -409.61092 0 799100 -409.61092 -409.61092 3.043956e-08 3.0661468e-08 3.7618475e-08 2.3038738e-08 -409.61092 0 799200 -409.61092 -409.61092 -5.315925e-09 -4.6867857e-09 -6.8452368e-09 -4.4157526e-09 -409.61092 0 799224 -409.61092 -409.61092 -1.948205e-09 -6.5584272e-09 -1.6774038e-09 2.391216e-09 -409.61092 0 Loop time of 0.499168 on 1 procs for 713 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.609786769 -409.610915857 -409.610915857 Force two-norm initial, final = 0.453374 6.40105e-12 Force max component initial, final = 0.427642 5.62445e-12 Final line search alpha, max atom move = 1 5.62445e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41238 | 0.41238 | 0.41238 | 0.0 | 82.61 Neigh | 0.013794 | 0.013794 | 0.013794 | 0.0 | 2.76 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 3.48 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.15 Other | | 0.05469 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799224 -409.66142 -409.66142 -198.57692 107.3525 -52.782386 -650.30089 -409.66142 0 799300 -409.66333 -409.66333 2.9858719 6.1769924 5.4774293 -2.696806 -409.66333 0 799400 -409.66335 -409.66335 -0.41738898 -3.4697037 0.13412072 2.0834161 -409.66335 0 799500 -409.66335 -409.66335 0.035019705 0.01589914 0.075900777 0.013259199 -409.66335 0 799600 -409.66335 -409.66335 0.0087138784 0.011397115 0.010899109 0.0038454115 -409.66335 0 799700 -409.66335 -409.66335 -9.334266e-05 -2.88905e-05 0.0003197593 -0.00057089678 -409.66335 0 799790 -409.66335 -409.66335 -3.5977669e-08 -4.0692964e-07 2.8329374e-07 1.5702892e-08 -409.66335 0 Loop time of 0.606737 on 1 procs for 566 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.661423524 -409.663349753 -409.663349753 Force two-norm initial, final = 0.590564 4.47446e-10 Force max component initial, final = 0.557734 3.48892e-10 Final line search alpha, max atom move = 1 3.48892e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48919 | 0.48919 | 0.48919 | 0.0 | 80.63 Neigh | 0.018644 | 0.018644 | 0.018644 | 0.0 | 3.07 Comm | 0.023768 | 0.023768 | 0.023768 | 0.0 | 3.92 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.10 Other | | 0.07447 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799790 -409.72551 -409.72551 -214.62919 141.35798 -7.8741195 -777.37145 -409.72551 0 799800 -409.72772 -409.72772 -127.80352 -392.90513 188.39589 -178.90133 -409.72772 0 799900 -409.7283 -409.7283 -1.0150561 -1.7868573 -0.51924998 -0.73906103 -409.7283 0 800000 -409.72831 -409.72831 -1.0403205 -0.088264201 -1.0058456 -2.0268516 -409.72831 0 800100 -409.72831 -409.72831 0.0073541718 0.20664577 -0.033222899 -0.15136036 -409.72831 0 800200 -409.72831 -409.72831 0.0066267839 0.0074326112 0.0058629199 0.0065848206 -409.72831 0 800300 -409.72831 -409.72831 9.6936894e-06 9.4300676e-06 9.5017487e-06 1.0149252e-05 -409.72831 0 800345 -409.72831 -409.72831 3.2637019e-08 9.0372925e-07 -7.436585e-07 -6.2159696e-08 -409.72831 0 Loop time of 0.426588 on 1 procs for 555 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.725505639 -409.728305899 -409.728305899 Force two-norm initial, final = 0.706027 1.11698e-09 Force max component initial, final = 0.66657 7.74628e-10 Final line search alpha, max atom move = 1 7.74628e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34185 | 0.34185 | 0.34185 | 0.0 | 80.14 Neigh | 0.019309 | 0.019309 | 0.019309 | 0.0 | 4.53 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 5.80 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.13 Other | | 0.03999 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800345 -409.80115 -409.80115 -247.95867 158.53238 0.5348885 -902.94329 -409.80115 0 800400 -409.8049 -409.8049 46.356577 -3.1530735 13.513615 128.70919 -409.8049 0 800500 -409.80499 -409.80499 -0.22585193 -0.51988923 -0.041191419 -0.11647516 -409.80499 0 800600 -409.80499 -409.80499 0.23776802 0.83350639 0.11958182 -0.23978416 -409.80499 0 800700 -409.80499 -409.80499 0.10145772 0.10438809 0.093069251 0.10691582 -409.80499 0 800800 -409.80499 -409.80499 0.00060978105 0.00031878435 0.00065661351 0.0008539453 -409.80499 0 800851 -409.80499 -409.80499 -3.5747892e-05 -0.00017010222 -5.97632e-05 0.00012262174 -409.80499 0 Loop time of 0.543063 on 1 procs for 506 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.801145106 -409.804994712 -409.804994712 Force two-norm initial, final = 0.819605 1.88526e-07 Force max component initial, final = 0.774056 1.45758e-07 Final line search alpha, max atom move = 1 1.45758e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45509 | 0.45509 | 0.45509 | 0.0 | 83.80 Neigh | 0.018803 | 0.018803 | 0.018803 | 0.0 | 3.46 Comm | 0.012593 | 0.012593 | 0.012593 | 0.0 | 2.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.05598 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800851 -409.88796 -409.88796 -322.12567 138.17546 14.008272 -1118.5607 -409.88796 0 800900 -409.89321 -409.89321 63.138865 117.78017 82.391258 -10.75483 -409.89321 0 801000 -409.89347 -409.89347 -5.5090028 -9.6975078 -3.9944507 -2.8350499 -409.89347 0 801100 -409.89347 -409.89347 0.02032094 -0.64030536 1.0321226 -0.33085438 -409.89347 0 801200 -409.89347 -409.89347 0.43860676 0.5360406 0.029569156 0.75021053 -409.89347 0 801300 -409.89347 -409.89347 -0.014916605 -0.010391466 -0.056432105 0.022073758 -409.89347 0 801325 -409.89347 -409.89347 0.0090631281 0.010067527 0.00018978566 0.016932071 -409.89347 0 Loop time of 0.650281 on 1 procs for 474 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887958418 -409.893474407 -409.893474407 Force two-norm initial, final = 1.00318 2.31313e-05 Force max component initial, final = 0.958632 1.45136e-05 Final line search alpha, max atom move = 1 1.45136e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49533 | 0.49533 | 0.49533 | 0.0 | 76.17 Neigh | 0.066376 | 0.066376 | 0.066376 | 0.0 | 10.21 Comm | 0.028448 | 0.028448 | 0.028448 | 0.0 | 4.37 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.07 Other | | 0.05959 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801325 -409.98583 -409.98583 -347.93167 135.12074 34.205832 -1213.1216 -409.98583 0 801400 -409.99231 -409.99231 -29.387397 -17.478978 -77.878358 7.1951452 -409.99231 0 801500 -409.99247 -409.99247 -0.15734432 -0.08651014 -2.5281016 2.1425787 -409.99247 0 801600 -409.99247 -409.99247 0.65246477 -0.34821995 0.99936157 1.3062527 -409.99247 0 801700 -409.99247 -409.99247 0.33457642 0.26698739 0.14967783 0.58706404 -409.99247 0 801800 -409.99247 -409.99247 -0.13573486 -0.1866562 0.13608509 -0.35663346 -409.99247 0 801900 -409.99247 -409.99247 -0.456804 -0.45577046 -0.40191838 -0.51272316 -409.99247 0 802000 -409.99247 -409.99247 -0.28107349 -0.27117275 -0.49063244 -0.081415281 -409.99247 0 802100 -409.99247 -409.99247 0.026205096 -0.023002737 0.11823383 -0.016615801 -409.99247 0 802200 -409.99247 -409.99247 0.00061173055 0.00070290634 0.00050017469 0.00063211061 -409.99247 0 802300 -409.99247 -409.99247 1.6476025e-06 1.6348387e-05 -3.5480317e-06 -7.8575474e-06 -409.99247 0 802377 -409.99247 -409.99247 -1.1663341e-07 -6.786496e-07 1.4347694e-07 1.8527242e-07 -409.99247 0 Loop time of 1.43676 on 1 procs for 1052 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.985827328 -409.992473017 -409.992473017 Force two-norm initial, final = 1.08731 6.17071e-10 Force max component initial, final = 1.03932 5.81089e-10 Final line search alpha, max atom move = 1 5.81089e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1643 | 1.1643 | 1.1643 | 0.0 | 81.03 Neigh | 0.10357 | 0.10357 | 0.10357 | 0.0 | 7.21 Comm | 0.053723 | 0.053723 | 0.053723 | 0.0 | 3.74 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.07 Other | | 0.114 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802377 -410.09218 -410.09218 -340.33579 111.4565 44.220488 -1176.6844 -410.09218 0 802400 -410.09827 -410.09827 -114.67944 -201.6959 -31.358962 -110.98346 -410.09827 0 802500 -410.09906 -410.09906 -11.514674 -19.638985 -1.8227412 -13.082296 -410.09906 0 802600 -410.09907 -410.09907 0.54792596 1.9278054 -0.090081522 -0.19394597 -410.09907 0 802700 -410.09907 -410.09907 -0.10080081 0.067245611 -0.10214152 -0.26750652 -410.09907 0 802800 -410.09907 -410.09907 0.00094998982 0.0039221322 -0.0019838757 0.00091171301 -410.09907 0 802900 -410.09907 -410.09907 9.0228455e-06 -8.5414564e-06 6.8485832e-06 2.876141e-05 -410.09907 0 803000 -410.09907 -410.09907 8.4406067e-07 9.1821296e-07 6.612855e-07 9.5268357e-07 -410.09907 0 803100 -410.09907 -410.09907 -3.9387336e-08 -2.17607e-08 -4.5106922e-08 -5.1294386e-08 -410.09907 0 803200 -410.09907 -410.09907 -1.0836783e-08 -1.7131071e-08 -7.1577607e-09 -8.2215186e-09 -410.09907 0 803209 -410.09907 -410.09907 4.6329999e-09 -1.8725103e-09 5.8507335e-09 9.9207764e-09 -410.09907 0 Loop time of 0.897049 on 1 procs for 832 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.092184098 -410.099074382 -410.099074382 Force two-norm initial, final = 1.05944 1.01687e-11 Force max component initial, final = 1.00773 8.4979e-12 Final line search alpha, max atom move = 1 8.4979e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71802 | 0.71802 | 0.71802 | 0.0 | 80.04 Neigh | 0.028266 | 0.028266 | 0.028266 | 0.0 | 3.15 Comm | 0.057001 | 0.057001 | 0.057001 | 0.0 | 6.35 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.10 Other | | 0.09274 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803209 -410.20246 -410.20246 -302.09453 102.01297 72.065483 -1080.362 -410.20246 0 803300 -410.20933 -410.20933 -39.080816 -56.292209 -2.8771563 -58.073083 -410.20933 0 803400 -410.20936 -410.20936 -2.4305933 -5.4167758 -0.86832651 -1.0066777 -410.20936 0 803500 -410.20937 -410.20937 0.74412378 -0.24389533 2.2065942 0.26967249 -410.20937 0 803600 -410.20937 -410.20937 0.2738619 -0.26878097 0.64660194 0.44376473 -410.20937 0 803700 -410.20937 -410.20937 -0.00015886591 0.00016238446 0.0016859224 -0.0023249046 -410.20937 0 803800 -410.20937 -410.20937 4.2275137e-06 -6.3484477e-06 -2.9351345e-06 2.1966123e-05 -410.20937 0 803900 -410.20937 -410.20937 1.377776e-08 4.7866901e-08 4.3294432e-08 -4.9828052e-08 -410.20937 0 804000 -410.20937 -410.20937 -2.849772e-09 1.4377111e-08 -1.1770803e-08 -1.1155624e-08 -410.20937 0 804030 -410.20937 -410.20937 -1.6908092e-09 -5.0624672e-09 -7.6676566e-09 7.6576961e-09 -410.20937 0 Loop time of 0.806349 on 1 procs for 821 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202462278 -410.209365328 -410.209365328 Force two-norm initial, final = 0.981097 1.15994e-11 Force max component initial, final = 0.924903 6.56201e-12 Final line search alpha, max atom move = 1 6.56201e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63407 | 0.63407 | 0.63407 | 0.0 | 78.63 Neigh | 0.041312 | 0.041312 | 0.041312 | 0.0 | 5.12 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 2.70 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.1083 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804030 -410.3107 -410.3107 -272.47838 72.613283 129.45525 -1019.5037 -410.3107 0 804100 -410.31644 -410.31644 -31.468741 -20.450275 2.9255405 -76.881489 -410.31644 0 804200 -410.31657 -410.31657 -0.90572881 3.1639097 -0.55525224 -5.3258439 -410.31657 0 804300 -410.31657 -410.31657 0.92905324 2.5978571 -1.9549914 2.1442941 -410.31657 0 804400 -410.31657 -410.31657 -1.4222938 -0.61900959 -1.1112819 -2.5365899 -410.31657 0 804500 -410.31657 -410.31657 -0.0021872652 -0.0145952 0.045898271 -0.037864867 -410.31657 0 804600 -410.31657 -410.31657 0.012253195 0.0018049122 -0.0021742861 0.037128959 -410.31657 0 804700 -410.31657 -410.31657 0.014516305 0.012618058 0.01049362 0.020437237 -410.31657 0 804800 -410.31657 -410.31657 -3.781077e-05 -0.0006028245 -0.0004637125 0.00095310469 -410.31657 0 804900 -410.31657 -410.31657 3.5077349e-08 1.549922e-09 4.1522218e-08 6.2159906e-08 -410.31657 0 804925 -410.31657 -410.31657 1.1220725e-09 8.8161907e-09 -2.7433332e-10 -5.1756399e-09 -410.31657 0 Loop time of 1.01938 on 1 procs for 895 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310701591 -410.316574479 -410.316574479 Force two-norm initial, final = 0.93007 1.05269e-11 Force max component initial, final = 0.872516 7.5417e-12 Final line search alpha, max atom move = 1 7.5417e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89168 | 0.89168 | 0.89168 | 0.0 | 87.47 Neigh | 0.04187 | 0.04187 | 0.04187 | 0.0 | 4.11 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 2.20 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.09 Other | | 0.06241 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 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 = 117 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804925 -410.40899 -410.40899 -239.40413 -0.89540032 179.76948 -897.08646 -410.40899 0 805000 -410.41392 -410.41392 -13.940831 -14.896167 -34.796845 7.8705198 -410.41392 0 805100 -410.41397 -410.41397 -0.40775648 -1.819604 -2.3801226 2.9764571 -410.41397 0 805200 -410.41397 -410.41397 -0.16598163 -1.4640851 -1.0209429 1.9870831 -410.41397 0 805300 -410.41397 -410.41397 0.042366151 0.081371852 0.083212954 -0.037486352 -410.41397 0 805400 -410.41397 -410.41397 -0.00021275199 0.00079281044 0.0051097499 -0.0065408163 -410.41397 0 805500 -410.41397 -410.41397 -8.3508044e-07 -2.008066e-06 -3.8065293e-07 -1.165224e-07 -410.41397 0 805564 -410.41397 -410.41397 4.0418e-07 1.5533579e-06 1.3619227e-07 -4.770102e-07 -410.41397 0 Loop time of 0.633942 on 1 procs for 639 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408988206 -410.413970592 -410.413970592 Force two-norm initial, final = 0.826622 1.39818e-09 Force max component initial, final = 0.767555 1.32857e-09 Final line search alpha, max atom move = 1 1.32857e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47329 | 0.47329 | 0.47329 | 0.0 | 74.66 Neigh | 0.04045 | 0.04045 | 0.04045 | 0.0 | 6.38 Comm | 0.076301 | 0.076301 | 0.076301 | 0.0 | 12.04 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.10 Other | | 0.04318 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805564 -410.49145 -410.49145 -191.14185 -88.189049 235.97922 -721.21573 -410.49145 0 805600 -410.49443 -410.49443 23.156337 51.239054 -23.865736 42.095692 -410.49443 0 805700 -410.49458 -410.49458 -0.1487434 -0.59743489 -0.25449059 0.40569529 -410.49458 0 805800 -410.49458 -410.49458 0.27633597 -1.7186596 0.36334884 2.1843187 -410.49458 0 805900 -410.49458 -410.49458 0.030287231 0.0011978759 0.060616868 0.029046949 -410.49458 0 806000 -410.49458 -410.49458 -2.2536599e-06 -4.6011366e-06 -6.4916647e-06 4.3318217e-06 -410.49458 0 806100 -410.49458 -410.49458 -1.5795763e-09 7.4314528e-09 -1.4278508e-08 2.1083261e-09 -410.49458 0 806200 -410.49458 -410.49458 -5.4864876e-09 -7.4357933e-09 -1.3848884e-08 4.825215e-09 -410.49458 0 806300 -410.49458 -410.49458 -1.9332012e-09 -2.321576e-09 -2.4388677e-09 -1.0391598e-09 -410.49458 0 806336 -410.49458 -410.49458 3.0942312e-10 -2.2530199e-11 8.9463633e-11 8.6133593e-10 -410.49458 0 Loop time of 0.680621 on 1 procs for 772 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491446164 -410.494583715 -410.494583715 Force two-norm initial, final = 0.689202 1.46129e-12 Force max component initial, final = 0.616929 7.36953e-13 Final line search alpha, max atom move = 1 7.36953e-13 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54452 | 0.54452 | 0.54452 | 0.0 | 80.00 Neigh | 0.035377 | 0.035377 | 0.035377 | 0.0 | 5.20 Comm | 0.046063 | 0.046063 | 0.046063 | 0.0 | 6.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.11 Other | | 0.05375 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806336 -410.55104 -410.55104 -169.33475 -214.29582 290.22657 -583.935 -410.55104 0 806400 -410.55289 -410.55289 -14.450621 -28.208952 4.6295462 -19.772458 -410.55289 0 806500 -410.55291 -410.55291 0.45374109 0.080173061 0.36873919 0.91231103 -410.55291 0 806600 -410.55291 -410.55291 -0.095684074 -0.21680747 -0.012484135 -0.057760618 -410.55291 0 806700 -410.55291 -410.55291 -0.00069368054 0.011484068 -0.0050307034 -0.0085344064 -410.55291 0 806800 -410.55291 -410.55291 -0.00020737089 0.00040883403 -0.0023856451 0.0013546984 -410.55291 0 806900 -410.55291 -410.55291 -5.8736094e-05 0.0009804858 0.00022230533 -0.0013789994 -410.55291 0 806972 -410.55291 -410.55291 -7.7936771e-05 -6.354984e-05 -0.00011597161 -5.4288864e-05 -410.55291 0 Loop time of 0.435069 on 1 procs for 636 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.551040127 -410.552913098 -410.552913098 Force two-norm initial, final = 0.6094 1.24946e-07 Force max component initial, final = 0.49942 9.91469e-08 Final line search alpha, max atom move = 1 9.91469e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34731 | 0.34731 | 0.34731 | 0.0 | 79.83 Neigh | 0.026328 | 0.026328 | 0.026328 | 0.0 | 6.05 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 3.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.14 Other | | 0.04503 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806972 -410.5852 -410.5852 -96.278292 -297.38661 337.57525 -329.02352 -410.5852 0 807000 -410.58583 -410.58583 13.244598 8.7053294 17.448717 13.579748 -410.58583 0 807100 -410.58588 -410.58588 1.0436848 -0.21106425 0.79449942 2.5476192 -410.58588 0 807200 -410.58588 -410.58588 -2.1569274 -1.9309565 -2.9695496 -1.5702761 -410.58588 0 807300 -410.58588 -410.58588 -0.34959103 -0.068263536 -0.32799207 -0.65251748 -410.58588 0 807400 -410.58588 -410.58588 -0.21112034 -0.052624897 -0.1971052 -0.38363092 -410.58588 0 807469 -410.58588 -410.58588 -0.00025236108 0.0033647616 0.00015327945 -0.0042751243 -410.58588 0 Loop time of 0.396579 on 1 procs for 497 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.585203957 -410.58587637 -410.58587637 Force two-norm initial, final = 0.485882 4.80274e-06 Force max component initial, final = 0.288679 3.65626e-06 Final line search alpha, max atom move = 1 3.65626e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33084 | 0.33084 | 0.33084 | 0.0 | 83.42 Neigh | 0.010562 | 0.010562 | 0.010562 | 0.0 | 2.66 Comm | 0.011314 | 0.011314 | 0.011314 | 0.0 | 2.85 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.04329 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807469 -410.59407 -410.59407 -24.436915 -360.4058 369.46486 -82.369803 -410.59407 0 807500 -410.59422 -410.59422 -5.2821548 -18.413398 -5.5583206 8.1252537 -410.59422 0 807600 -410.59423 -410.59423 -0.31491487 -1.0389519 0.37194755 -0.27774025 -410.59423 0 807700 -410.59423 -410.59423 -0.7447901 -1.6095425 0.87627114 -1.5010989 -410.59423 0 807800 -410.59423 -410.59423 -0.16429724 0.04094974 -0.01676125 -0.5170802 -410.59423 0 807900 -410.59423 -410.59423 -0.0011819378 0.0046089791 -0.0057517411 -0.0024030515 -410.59423 0 808000 -410.59423 -410.59423 -0.0002250189 -0.0004018294 -3.252871e-05 -0.00024069857 -410.59423 0 808100 -410.59423 -410.59423 -6.6482688e-07 -1.6459164e-06 -1.3716724e-06 1.0231082e-06 -410.59423 0 808200 -410.59423 -410.59423 -1.3947623e-08 -5.8878173e-08 8.6406291e-10 1.617124e-08 -410.59423 0 808205 -410.59423 -410.59423 2.0607641e-09 1.2903871e-08 -9.6063317e-09 2.8847527e-09 -410.59423 0 Loop time of 0.54438 on 1 procs for 736 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.594072579 -410.594229086 -410.594229086 Force two-norm initial, final = 0.447916 1.4733e-11 Force max component initial, final = 0.315926 1.10371e-11 Final line search alpha, max atom move = 1 1.10371e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44829 | 0.44829 | 0.44829 | 0.0 | 82.35 Neigh | 0.012115 | 0.012115 | 0.012115 | 0.0 | 2.23 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 4.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.13 Other | | 0.05686 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808205 -410.58172 -410.58172 37.251437 -395.15596 380.77825 126.13203 -410.58172 0 808300 -410.58193 -410.58193 -0.022471396 0.66812881 -2.6424407 1.9068977 -410.58193 0 808400 -410.58193 -410.58193 -1.5174681 -1.4216823 -1.4900738 -1.6406482 -410.58193 0 808500 -410.58193 -410.58193 0.14637445 0.1192756 0.14962276 0.17022499 -410.58193 0 808600 -410.58193 -410.58193 -0.004658648 -0.0048177625 -0.0055275942 -0.0036305874 -410.58193 0 808621 -410.58193 -410.58193 0.0009539099 -6.7986852e-05 0.0017436842 0.0011860323 -410.58193 0 Loop time of 0.260783 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.581724157 -410.581928419 -410.581928419 Force two-norm initial, final = 0.482999 2.00115e-06 Force max component initial, final = 0.337888 1.49056e-06 Final line search alpha, max atom move = 1 1.49056e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2158 | 0.2158 | 0.2158 | 0.0 | 82.75 Neigh | 0.0088234 | 0.0088234 | 0.0088234 | 0.0 | 3.38 Comm | 0.0091183 | 0.0091183 | 0.0091183 | 0.0 | 3.50 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.13 Other | | 0.02665 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808621 -410.55442 -410.55442 82.546908 -399.10622 370.28495 276.462 -410.55442 0 808700 -410.5549 -410.5549 -9.265859 -11.482407 -16.949268 0.63409748 -410.5549 0 808800 -410.55491 -410.55491 -0.62621191 -0.35555419 -0.57933775 -0.94374379 -410.55491 0 808900 -410.55491 -410.55491 -0.17410062 -0.067243718 -0.31966027 -0.13539786 -410.55491 0 809000 -410.55491 -410.55491 -0.43914596 -0.29951761 -0.56025482 -0.45766544 -410.55491 0 809100 -410.55491 -410.55491 -0.00043498264 -0.0022439321 -0.0001077538 0.001046738 -410.55491 0 809200 -410.55491 -410.55491 2.2798793e-05 3.4335128e-05 3.4593572e-05 -5.3232007e-07 -410.55491 0 809300 -410.55491 -410.55491 -7.7340049e-06 -7.1677615e-06 -1.0669324e-05 -5.3649294e-06 -410.55491 0 809329 -410.55491 -410.55491 1.04186e-07 7.2464135e-08 1.5121243e-07 8.888143e-08 -410.55491 0 Loop time of 0.445534 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.554415816 -410.554909965 -410.554909965 Force two-norm initial, final = 0.52793 2.9176e-10 Force max component initial, final = 0.341275 1.29274e-10 Final line search alpha, max atom move = 1 1.29274e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36427 | 0.36427 | 0.36427 | 0.0 | 81.76 Neigh | 0.019141 | 0.019141 | 0.019141 | 0.0 | 4.30 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 3.51 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.14 Other | | 0.04575 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809329 -410.51892 -410.51892 109.0091 -374.82945 340.28947 361.56726 -410.51892 0 809400 -410.51964 -410.51964 12.488678 39.044926 17.440748 -19.019641 -410.51964 0 809500 -410.51965 -410.51965 -0.014953887 -0.20139158 -0.022302577 0.1788325 -410.51965 0 809600 -410.51965 -410.51965 0.12841608 0.1165538 0.048069945 0.22062449 -410.51965 0 809700 -410.51965 -410.51965 0.00026553988 0.00045728746 0.0014614847 -0.0011221526 -410.51965 0 809800 -410.51965 -410.51965 3.9634199e-06 2.8841063e-06 0.00017361863 -0.00016461248 -410.51965 0 809890 -410.51965 -410.51965 5.7090516e-09 9.2591655e-08 7.9844956e-08 -1.5530946e-07 -410.51965 0 Loop time of 0.34655 on 1 procs for 561 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51891876 -410.519652523 -410.519652523 Force two-norm initial, final = 0.541482 3.27732e-10 Force max component initial, final = 0.320535 1.32799e-10 Final line search alpha, max atom move = 1 1.32799e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28332 | 0.28332 | 0.28332 | 0.0 | 81.75 Neigh | 0.015588 | 0.015588 | 0.015588 | 0.0 | 4.50 Comm | 0.012093 | 0.012093 | 0.012093 | 0.0 | 3.49 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.14 Other | | 0.03497 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809890 -410.4813 -410.4813 117.49493 -327.85938 295.109 385.23518 -410.4813 0 809900 -410.48194 -410.48194 47.080372 209.20173 88.987351 -156.94797 -410.48194 0 810000 -410.48209 -410.48209 -0.16592973 -0.0034932199 -3.0625869 2.5682909 -410.48209 0 810100 -410.48209 -410.48209 -0.22100759 -0.38374987 -0.22669886 -0.052574049 -410.48209 0 810200 -410.48209 -410.48209 -0.11438958 -0.035227916 -0.19012661 -0.11781421 -410.48209 0 810300 -410.48209 -410.48209 -0.03843398 -0.021623302 -0.055549987 -0.038128652 -410.48209 0 810400 -410.48209 -410.48209 -1.7258762e-06 -1.4722271e-05 -1.9757121e-05 2.9301764e-05 -410.48209 0 810475 -410.48209 -410.48209 1.0865266e-07 2.8805291e-08 2.9541727e-07 1.7354063e-09 -410.48209 0 Loop time of 0.455822 on 1 procs for 585 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48130433 -410.482088888 -410.482088888 Force two-norm initial, final = 0.512066 3.94746e-10 Force max component initial, final = 0.32946 2.52625e-10 Final line search alpha, max atom move = 1 2.52625e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37357 | 0.37357 | 0.37357 | 0.0 | 81.96 Neigh | 0.013004 | 0.013004 | 0.013004 | 0.0 | 2.85 Comm | 0.013196 | 0.013196 | 0.013196 | 0.0 | 2.90 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.12 Other | | 0.05539 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810475 -410.44639 -410.44639 110.8821 -264.5006 239.44486 357.70205 -410.44639 0 810500 -410.44698 -410.44698 -31.848794 -41.790485 -38.850363 -14.905533 -410.44698 0 810600 -410.44704 -410.44704 1.4659715 -1.3544847 3.0108007 2.7415985 -410.44704 0 810700 -410.44704 -410.44704 0.75811176 -0.35537654 1.7709343 0.85877757 -410.44704 0 810800 -410.44704 -410.44704 0.57849532 1.3923016 0.68397062 -0.34078631 -410.44704 0 810900 -410.44704 -410.44704 0.044657996 0.059687841 0.025376158 0.048909988 -410.44704 0 811000 -410.44704 -410.44704 0.0077693285 0.0077844278 0.0088059015 0.0067176561 -410.44704 0 811100 -410.44704 -410.44704 4.0230034e-05 5.0006981e-05 2.6851141e-05 4.3831979e-05 -410.44704 0 811155 -410.44704 -410.44704 -1.5310748e-05 -3.7189108e-06 -2.0153619e-05 -2.2059713e-05 -410.44704 0 Loop time of 0.854108 on 1 procs for 680 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446385465 -410.447038467 -410.447038467 Force two-norm initial, final = 0.443078 2.59396e-08 Force max component initial, final = 0.30594 1.88658e-08 Final line search alpha, max atom move = 1 1.88658e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73523 | 0.73523 | 0.73523 | 0.0 | 86.08 Neigh | 0.028491 | 0.028491 | 0.028491 | 0.0 | 3.34 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 3.20 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.06235 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811155 -410.41763 -410.41763 99.354228 -176.00896 178.83392 295.23773 -410.41763 0 811200 -410.41806 -410.41806 8.8289474 10.562523 10.030524 5.8937949 -410.41806 0 811300 -410.41807 -410.41807 -2.2044442 -1.355407 -4.1531931 -1.1047326 -410.41807 0 811400 -410.41807 -410.41807 -0.45160162 -0.89511763 -0.13413092 -0.32555631 -410.41807 0 811500 -410.41807 -410.41807 -0.13153537 -0.21844202 -0.095808555 -0.080355543 -410.41807 0 811600 -410.41807 -410.41807 0.0051903844 0.0039954773 0.0065827591 0.0049929167 -410.41807 0 811700 -410.41807 -410.41807 5.6119501e-06 -6.5469386e-05 5.6506358e-05 2.5798878e-05 -410.41807 0 811800 -410.41807 -410.41807 1.5531245e-08 1.256128e-07 -8.6080686e-08 7.0616216e-09 -410.41807 0 811900 -410.41807 -410.41807 4.5551647e-08 5.7214157e-08 3.4505456e-10 7.909573e-08 -410.41807 0 811997 -410.41807 -410.41807 3.1875442e-10 -1.9046584e-10 6.9106628e-10 4.556628e-10 -410.41807 0 Loop time of 1.15108 on 1 procs for 842 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417627264 -410.418070258 -410.418070258 Force two-norm initial, final = 0.340905 1.28329e-12 Force max component initial, final = 0.252536 5.91125e-13 Final line search alpha, max atom move = 1 5.91125e-13 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9514 | 0.9514 | 0.9514 | 0.0 | 82.65 Neigh | 0.045059 | 0.045059 | 0.045059 | 0.0 | 3.91 Comm | 0.041958 | 0.041958 | 0.041958 | 0.0 | 3.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.08 Other | | 0.1116 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811997 -410.39894 -410.39894 101.77456 -32.713091 119.41504 218.62173 -410.39894 0 812000 -410.39897 -410.39897 102.57812 92.933259 55.242406 159.5587 -410.39897 0 812100 -410.39917 -410.39917 -1.4136259 0.38200368 -3.795706 -0.82717531 -410.39917 0 812200 -410.39917 -410.39917 -1.6838844 -2.0324946 -0.7317535 -2.2874051 -410.39917 0 812300 -410.39917 -410.39917 -1.1561069 -0.73384856 -1.0009253 -1.7335467 -410.39917 0 812400 -410.39917 -410.39917 -0.26749116 -0.31653687 -0.25029078 -0.23564583 -410.39917 0 812500 -410.39917 -410.39917 0.012264192 0.10219495 -0.0099309905 -0.05547138 -410.39917 0 812600 -410.39917 -410.39917 0.00295654 0.0027251405 0.0034000393 0.0027444401 -410.39917 0 812700 -410.39917 -410.39917 2.2878039e-07 2.7832198e-06 -1.3256574e-06 -7.7122121e-07 -410.39917 0 812800 -410.39917 -410.39917 -8.8907405e-09 1.4424251e-08 -2.6113275e-08 -1.4983197e-08 -410.39917 0 812860 -410.39917 -410.39917 8.6973416e-09 1.0326777e-08 1.2333504e-09 1.4531898e-08 -410.39917 0 Loop time of 0.779911 on 1 procs for 863 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398943676 -410.399172088 -410.399172088 Force two-norm initial, final = 0.222654 1.54006e-11 Force max component initial, final = 0.187018 1.2431e-11 Final line search alpha, max atom move = 1 1.2431e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62237 | 0.62237 | 0.62237 | 0.0 | 79.80 Neigh | 0.036763 | 0.036763 | 0.036763 | 0.0 | 4.71 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.13 Other | | 0.09792 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812860 -410.39129 -410.39129 48.505903 -1.8067762 48.174749 99.149735 -410.39129 0 812900 -410.39134 -410.39134 6.5728348 12.066153 5.1908715 2.4614802 -410.39134 0 813000 -410.39134 -410.39134 0.1385467 0.40830985 -0.1460701 0.15340035 -410.39134 0 813100 -410.39134 -410.39134 0.2484097 0.52467506 0.30166269 -0.081108665 -410.39134 0 813200 -410.39134 -410.39134 0.34400549 0.43849305 0.36233188 0.23119155 -410.39134 0 813300 -410.39134 -410.39134 -0.051096446 0.1281444 -0.098089492 -0.18334425 -410.39134 0 813400 -410.39134 -410.39134 -0.016021166 0.018301899 -0.048642479 -0.017722919 -410.39134 0 813500 -410.39134 -410.39134 -0.00030887159 -0.0002648708 -0.00063182001 -2.9923948e-05 -410.39134 0 813600 -410.39134 -410.39134 4.9860396e-05 1.4192516e-05 3.3107081e-05 0.00010228159 -410.39134 0 813638 -410.39134 -410.39134 -1.3817312e-08 1.4124627e-07 -4.1013905e-07 2.2744085e-07 -410.39134 0 Loop time of 0.897257 on 1 procs for 778 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391293526 -410.391343579 -410.391343579 Force two-norm initial, final = 0.0980041 4.19969e-10 Force max component initial, final = 0.0848235 3.50889e-10 Final line search alpha, max atom move = 1 3.50889e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74604 | 0.74604 | 0.74604 | 0.0 | 83.15 Neigh | 0.0048311 | 0.0048311 | 0.0048311 | 0.0 | 0.54 Comm | 0.033377 | 0.033377 | 0.033377 | 0.0 | 3.72 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.09 Other | | 0.1121 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813638 -410.39334 -410.39334 -53.970142 32.075886 -59.91255 -134.07376 -410.39334 0 813700 -410.39341 -410.39341 -12.243261 -25.435786 4.6561954 -15.950191 -410.39341 0 813800 -410.39342 -410.39342 -2.6270757 -0.052660811 -5.0962951 -2.7322713 -410.39342 0 813900 -410.39342 -410.39342 -0.040263299 0.56866814 -1.0499321 0.36047407 -410.39342 0 814000 -410.39342 -410.39342 0.0062357105 0.11851245 -0.011705752 -0.088099562 -410.39342 0 814100 -410.39342 -410.39342 0.010269716 0.11362762 0.0076241072 -0.090442575 -410.39342 0 814200 -410.39342 -410.39342 0.0016063945 0.0014682603 0.0020466929 0.0013042303 -410.39342 0 814300 -410.39342 -410.39342 9.5966861e-06 -8.3221932e-05 5.4984089e-05 5.7027902e-05 -410.39342 0 814400 -410.39342 -410.39342 4.2188969e-07 2.7468539e-06 1.7272884e-06 -3.2084732e-06 -410.39342 0 814500 -410.39342 -410.39342 1.7181515e-08 5.2935639e-08 3.6497053e-09 -5.0407987e-09 -410.39342 0 814538 -410.39342 -410.39342 1.3588649e-09 -3.6759114e-09 -5.1180503e-09 1.2870557e-08 -410.39342 0 Loop time of 0.756039 on 1 procs for 900 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393336787 -410.393419262 -410.393419262 Force two-norm initial, final = 0.131357 1.23359e-11 Force max component initial, final = 0.114706 1.10115e-11 Final line search alpha, max atom move = 1 1.10115e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64271 | 0.64271 | 0.64271 | 0.0 | 85.01 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 2.67 Comm | 0.019808 | 0.019808 | 0.019808 | 0.0 | 2.62 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.11 Other | | 0.07234 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814538 -410.40617 -410.40617 -154.87279 -41.126883 -139.72611 -283.76538 -410.40617 0 814600 -410.40644 -410.40644 1.5843659 12.789205 -7.6083888 -0.42771809 -410.40644 0 814700 -410.40645 -410.40645 -2.2229753 -0.82032711 0.81954467 -6.6681435 -410.40645 0 814800 -410.40645 -410.40645 -0.20350131 0.61281297 -0.89858875 -0.32472815 -410.40645 0 814900 -410.40645 -410.40645 1.0497105 1.3737326 0.26876078 1.5066382 -410.40645 0 815000 -410.40645 -410.40645 -0.04984559 -0.077828303 -0.11723726 0.045528793 -410.40645 0 815100 -410.40645 -410.40645 -0.00015812885 -0.00058762508 -0.00053909344 0.00065233197 -410.40645 0 815200 -410.40645 -410.40645 0.00020883255 0.0002408273 0.0001961283 0.00018954205 -410.40645 0 815300 -410.40645 -410.40645 -6.8647167e-09 5.7111644e-08 1.7439274e-08 -9.5145068e-08 -410.40645 0 815400 -410.40645 -410.40645 3.9447947e-10 -2.5844825e-09 1.9243001e-09 1.8436207e-09 -410.40645 0 815500 -410.40645 -410.40645 -5.375233e-10 -2.0643737e-09 1.9677304e-09 -1.5159266e-09 -410.40645 0 815532 -410.40645 -410.40645 1.2610975e-09 5.1714958e-09 7.4370083e-10 -2.131904e-09 -410.40645 0 Loop time of 0.978763 on 1 procs for 994 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40616501 -410.406451416 -410.406451416 Force two-norm initial, final = 0.27955 5.18263e-12 Force max component initial, final = 0.242764 4.42375e-12 Final line search alpha, max atom move = 1 4.42375e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80809 | 0.80809 | 0.80809 | 0.0 | 82.56 Neigh | 0.032145 | 0.032145 | 0.032145 | 0.0 | 3.28 Comm | 0.06365 | 0.06365 | 0.06365 | 0.0 | 6.50 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.10 Other | | 0.07368 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815532 -410.42982 -410.42982 -93.247774 123.84024 -158.41883 -245.16474 -410.42982 0 815600 -410.43015 -410.43015 -1.2318796 -0.34636705 -1.8671872 -1.4820844 -410.43015 0 815700 -410.43016 -410.43016 -0.033030565 -0.027142644 0.18218279 -0.25413184 -410.43016 0 815800 -410.43016 -410.43016 0.011155454 0.0089170514 -0.071697397 0.096246707 -410.43016 0 815900 -410.43016 -410.43016 9.0982773e-05 -0.00016811149 -0.00014375938 0.00058481919 -410.43016 0 816000 -410.43016 -410.43016 -8.989241e-09 -6.4749254e-08 -2.8141018e-08 6.5922549e-08 -410.43016 0 816100 -410.43016 -410.43016 -4.083052e-09 -2.84962e-10 -4.236586e-09 -7.7276079e-09 -410.43016 0 816147 -410.43016 -410.43016 6.3250621e-09 7.8299369e-09 3.652433e-09 7.4928166e-09 -410.43016 0 Loop time of 0.509013 on 1 procs for 615 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429815287 -410.430158293 -410.430158293 Force two-norm initial, final = 0.280803 1.00448e-11 Force max component initial, final = 0.209717 6.69663e-12 Final line search alpha, max atom move = 1 6.69663e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41645 | 0.41645 | 0.41645 | 0.0 | 81.81 Neigh | 0.019403 | 0.019403 | 0.019403 | 0.0 | 3.81 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 3.02 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.12 Other | | 0.05709 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816147 -410.46005 -410.46005 -90.196559 242.36677 -212.95738 -299.99907 -410.46005 0 816200 -410.46058 -410.46058 -4.0231449 15.706059 -27.971652 0.19615804 -410.46058 0 816300 -410.46059 -410.46059 0.043831436 0.16047336 -0.10967475 0.080695696 -410.46059 0 816400 -410.46059 -410.46059 -0.038950326 -0.052303361 0.0096847614 -0.074232377 -410.46059 0 816500 -410.46059 -410.46059 -4.9859172e-06 0.00042746102 -0.00020463583 -0.00023778294 -410.46059 0 816600 -410.46059 -410.46059 3.4027103e-07 4.8700152e-06 -3.4796236e-06 -3.6957854e-07 -410.46059 0 816700 -410.46059 -410.46059 -4.1109888e-09 -9.1235385e-09 3.8448717e-10 -3.593915e-09 -410.46059 0 816706 -410.46059 -410.46059 -5.6237347e-09 -1.1468909e-08 -4.9977166e-10 -4.9025238e-09 -410.46059 0 Loop time of 0.449113 on 1 procs for 559 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460051584 -410.460585143 -410.460585143 Force two-norm initial, final = 0.387202 1.08822e-11 Force max component initial, final = 0.256604 9.8073e-12 Final line search alpha, max atom move = 1 9.8073e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3735 | 0.3735 | 0.3735 | 0.0 | 83.16 Neigh | 0.0092821 | 0.0092821 | 0.0092821 | 0.0 | 2.07 Comm | 0.013312 | 0.013312 | 0.013312 | 0.0 | 2.96 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.13 Other | | 0.0523 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816706 -410.49352 -410.49352 -98.461383 303.85972 -266.87788 -332.36599 -410.49352 0 816800 -410.49419 -410.49419 6.2972537 -8.3264998 10.102414 17.115847 -410.49419 0 816900 -410.49419 -410.49419 -0.50158933 -0.6406974 0.011406867 -0.87547744 -410.49419 0 817000 -410.49419 -410.49419 -0.30826593 -0.26181178 -0.16451837 -0.49846765 -410.49419 0 817100 -410.49419 -410.49419 -0.063099971 -0.097336998 -0.036490588 -0.055472326 -410.49419 0 817200 -410.49419 -410.49419 -0.020789753 -0.065166284 0.037594489 -0.034797464 -410.49419 0 817300 -410.49419 -410.49419 -0.0018140413 -0.0025446677 0.0013184864 -0.0042159424 -410.49419 0 817400 -410.49419 -410.49419 -0.00034288703 0.0054896244 0.00053564859 -0.0070539341 -410.49419 0 817422 -410.49419 -410.49419 -8.0740892e-05 0.00038666805 0.00028027854 -0.00090916927 -410.49419 0 Loop time of 0.882515 on 1 procs for 716 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493517807 -410.494193907 -410.494193907 Force two-norm initial, final = 0.458537 4.8268e-06 Force max component initial, final = 0.284269 1.2506e-06 Final line search alpha, max atom move = 1 1.2506e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75325 | 0.75325 | 0.75325 | 0.0 | 85.35 Neigh | 0.015474 | 0.015474 | 0.015474 | 0.0 | 1.75 Comm | 0.038872 | 0.038872 | 0.038872 | 0.0 | 4.40 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.08 Other | | 0.07408 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 33 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817422 -410.52575 -410.52575 -93.198564 351.65729 -312.57793 -318.67505 -410.52575 0 817500 -410.5264 -410.5264 7.6582406 2.9821711 10.495217 9.4973335 -410.5264 0 817600 -410.52643 -410.52643 -6.9168656 -4.1214747 -8.5473278 -8.0817944 -410.52643 0 817700 -410.52643 -410.52643 -0.22213329 0.24715929 -0.78117937 -0.13237979 -410.52643 0 817800 -410.52643 -410.52643 -0.21570929 -1.1054364 0.22552217 0.23278638 -410.52643 0 817900 -410.52643 -410.52643 -0.0032846699 -0.058015988 0.045014399 0.0031475794 -410.52643 0 818000 -410.52643 -410.52643 0.001886355 0.001526778 -0.0034939252 0.0076262122 -410.52643 0 818027 -410.52643 -410.52643 0.0020298213 0.00062362241 0.0032136812 0.0022521603 -410.52643 0 Loop time of 0.437974 on 1 procs for 605 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.525745009 -410.52643177 -410.52643177 Force two-norm initial, final = 0.495456 3.41952e-06 Force max component initial, final = 0.300746 2.74875e-06 Final line search alpha, max atom move = 1 2.74875e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34943 | 0.34943 | 0.34943 | 0.0 | 79.78 Neigh | 0.025066 | 0.025066 | 0.025066 | 0.0 | 5.72 Comm | 0.015742 | 0.015742 | 0.015742 | 0.0 | 3.59 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.15 Other | | 0.04698 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818027 -410.55215 -410.55215 -125.70105 352.82306 -362.28611 -367.64011 -410.55215 0 818100 -410.55306 -410.55306 -3.0267337 -2.2869931 -0.94067688 -5.8525311 -410.55306 0 818200 -410.5531 -410.5531 1.3142609 1.8356919 0.70909424 1.3979967 -410.5531 0 818300 -410.5531 -410.5531 -0.37767056 -1.56893 0.3660104 0.069907879 -410.5531 0 818400 -410.5531 -410.5531 -0.21317293 -0.24965097 -0.15313636 -0.23673144 -410.5531 0 818493 -410.5531 -410.5531 0.00045563618 0.00093998692 -1.0571597e-05 0.00043749321 -410.5531 0 Loop time of 0.722871 on 1 procs for 466 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552151639 -410.553102096 -410.553102096 Force two-norm initial, final = 0.54172 1.34736e-06 Force max component initial, final = 0.314383 8.03402e-07 Final line search alpha, max atom move = 1 8.03402e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60812 | 0.60812 | 0.60812 | 0.0 | 84.13 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 3.05 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 1.90 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.07829 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818493 -410.56783 -410.56783 -81.904328 367.10259 -381.04071 -231.77487 -410.56783 0 818500 -410.56808 -410.56808 6.7020255 -6.2612719 7.579686 18.787662 -410.56808 0 818600 -410.56824 -410.56824 8.8266793 8.2400298 9.8915898 8.3484182 -410.56824 0 818700 -410.56825 -410.56825 0.70668982 -1.3080821 2.343506 1.0846456 -410.56825 0 818800 -410.56825 -410.56825 0.080495461 0.28279884 0.1576338 -0.19894626 -410.56825 0 818900 -410.56825 -410.56825 0.052522184 0.064764494 0.043038004 0.049764053 -410.56825 0 819000 -410.56825 -410.56825 -0.00015518197 -0.00013652701 0.00072646366 -0.0010554825 -410.56825 0 819043 -410.56825 -410.56825 -4.4085595e-05 -7.695894e-05 -8.8889755e-05 3.359191e-05 -410.56825 0 Loop time of 0.436189 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567829397 -410.568249743 -410.568249743 Force two-norm initial, final = 0.496882 2.24607e-07 Force max component initial, final = 0.32579 7.60144e-08 Final line search alpha, max atom move = 1 7.60144e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3474 | 0.3474 | 0.3474 | 0.0 | 79.64 Neigh | 0.023576 | 0.023576 | 0.023576 | 0.0 | 5.40 Comm | 0.015867 | 0.015867 | 0.015867 | 0.0 | 3.64 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.15 Other | | 0.04859 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819043 -410.56476 -410.56476 61.05598 409.2479 -368.74599 142.66604 -410.56476 0 819100 -410.56497 -410.56497 1.2916927 1.7244029 0.9650647 1.1856106 -410.56497 0 819200 -410.56498 -410.56498 -0.79471996 -0.38929282 -0.63953476 -1.3553323 -410.56498 0 819300 -410.56498 -410.56498 -0.10060599 -0.40020747 -0.2478237 0.34621321 -410.56498 0 819400 -410.56498 -410.56498 -4.3580947 -2.4758079 -5.9446 -4.6538764 -410.56498 0 819500 -410.56498 -410.56498 0.2407198 0.14760532 0.096866804 0.47768728 -410.56498 0 819600 -410.56498 -410.56498 0.23497038 0.23673219 0.031479342 0.43669959 -410.56498 0 819700 -410.56498 -410.56498 0.098381258 0.1270689 0.081886952 0.086187924 -410.56498 0 819800 -410.56498 -410.56498 -0.09094868 -0.25494356 -0.025157908 0.0072554309 -410.56498 0 819900 -410.56498 -410.56498 0.00096725819 0.005882718 0.00016443045 -0.0031453739 -410.56498 0 820000 -410.56498 -410.56498 8.5766104e-07 -8.4192786e-05 -1.0297708e-05 9.7063477e-05 -410.56498 0 820100 -410.56498 -410.56498 -2.9704527e-06 -2.9477908e-06 -3.1214032e-06 -2.842164e-06 -410.56498 0 820200 -410.56498 -410.56498 -1.4793625e-08 5.1819277e-08 -5.6052172e-09 -9.0594935e-08 -410.56498 0 820291 -410.56498 -410.56498 -4.0251781e-10 -1.3977657e-09 -6.1021479e-10 8.0042705e-10 -410.56498 0 Loop time of 1.13233 on 1 procs for 1248 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.564761431 -410.564981105 -410.564981105 Force two-norm initial, final = 0.487521 2.25003e-12 Force max component initial, final = 0.349874 1.19465e-12 Final line search alpha, max atom move = 1 1.19465e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94748 | 0.94748 | 0.94748 | 0.0 | 83.68 Neigh | 0.012408 | 0.012408 | 0.012408 | 0.0 | 1.10 Comm | 0.029884 | 0.029884 | 0.029884 | 0.0 | 2.64 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.12 Other | | 0.141 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820291 -410.53808 -410.53808 163.45536 381.48486 -343.99282 452.87403 -410.53808 0 820300 -410.53867 -410.53867 -78.024575 50.868336 -280.83938 -4.1026778 -410.53867 0 820400 -410.5389 -410.5389 -0.89130157 3.150674 -1.7496597 -4.074919 -410.5389 0 820500 -410.5389 -410.5389 -1.4603636 -2.142729 -0.02371789 -2.2146441 -410.5389 0 820600 -410.53891 -410.53891 -0.56779399 -1.6594526 -0.003433604 -0.040495789 -410.53891 0 820700 -410.53891 -410.53891 -0.33122103 -0.42089484 -0.41242909 -0.16033915 -410.53891 0 820800 -410.53891 -410.53891 0.092958874 0.070395596 -0.078623713 0.28710474 -410.53891 0 820900 -410.53891 -410.53891 0.042222461 -0.011531928 0.16025598 -0.022056666 -410.53891 0 821000 -410.53891 -410.53891 -0.038094866 -0.017882029 -0.04795062 -0.04845195 -410.53891 0 821100 -410.53891 -410.53891 0.00037664939 0.0011423119 0.00086189973 -0.00087426346 -410.53891 0 821200 -410.53891 -410.53891 7.1257818e-07 -1.0289034e-05 -2.8723201e-06 1.5299089e-05 -410.53891 0 821300 -410.53891 -410.53891 1.4785674e-07 8.0043838e-08 2.1083014e-07 1.5269624e-07 -410.53891 0 821400 -410.53891 -410.53891 -3.1347223e-09 -4.3568894e-09 -1.6838798e-09 -3.3633978e-09 -410.53891 0 821446 -410.53891 -410.53891 -1.7911859e-09 -2.5115129e-09 -1.4629001e-09 -1.3991445e-09 -410.53891 0 Loop time of 0.712979 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538079611 -410.538905682 -410.538905682 Force two-norm initial, final = 0.593359 3.1027e-12 Force max component initial, final = 0.387188 2.14703e-12 Final line search alpha, max atom move = 1 2.14703e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59925 | 0.59925 | 0.59925 | 0.0 | 84.05 Neigh | 0.011081 | 0.011081 | 0.011081 | 0.0 | 1.55 Comm | 0.024421 | 0.024421 | 0.024421 | 0.0 | 3.43 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.15 Other | | 0.07694 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821446 -410.48716 -410.48716 215.98921 272.84082 -293.28698 668.41378 -410.48716 0 821500 -410.48913 -410.48913 -15.346392 -18.505294 -11.352395 -16.181488 -410.48913 0 821600 -410.48923 -410.48923 1.8796859 1.863757 1.9984872 1.7768136 -410.48923 0 821700 -410.48923 -410.48923 1.1224376 1.0476336 0.21739509 2.102284 -410.48923 0 821800 -410.48923 -410.48923 -3.0819739 -3.6530694 -2.09404 -3.4988123 -410.48923 0 821900 -410.48923 -410.48923 0.14971136 -0.081107281 0.026211593 0.50402977 -410.48923 0 822000 -410.48923 -410.48923 0.080222506 0.086581702 0.05093693 0.10314889 -410.48923 0 822100 -410.48923 -410.48923 0.0073968098 0.019905016 0.011392506 -0.009107093 -410.48923 0 822200 -410.48923 -410.48923 -0.0011054561 -0.0010980656 -0.0011257412 -0.0010925614 -410.48923 0 822300 -410.48923 -410.48923 1.5592756e-07 -1.6449546e-07 2.6321166e-08 6.0595698e-07 -410.48923 0 822323 -410.48923 -410.48923 -3.6297924e-08 -1.5046776e-07 -1.3349883e-07 1.7507281e-07 -410.48923 0 Loop time of 0.560057 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487157387 -410.489234503 -410.489234503 Force two-norm initial, final = 0.686951 2.28969e-10 Force max component initial, final = 0.57154 1.49672e-10 Final line search alpha, max atom move = 1 1.49672e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45492 | 0.45492 | 0.45492 | 0.0 | 81.23 Neigh | 0.023964 | 0.023964 | 0.023964 | 0.0 | 4.28 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 3.57 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.15 Other | | 0.06017 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822323 -410.41341 -410.41341 222.43722 148.09222 -266.7435 785.96294 -410.41341 0 822400 -410.41657 -410.41657 23.446867 7.5867326 34.642504 28.111364 -410.41657 0 822500 -410.41659 -410.41659 1.3546759 0.85366894 2.7726755 0.4376833 -410.41659 0 822600 -410.41659 -410.41659 0.96051636 1.7866686 0.78462779 0.31025272 -410.41659 0 822700 -410.41659 -410.41659 -0.44234226 -1.2289514 0.064866329 -0.1629417 -410.41659 0 822800 -410.41659 -410.41659 -0.046819337 0.17106798 -0.072499866 -0.23902612 -410.41659 0 822900 -410.41659 -410.41659 -0.006409167 -0.050776218 0.019583963 0.011964754 -410.41659 0 823000 -410.41659 -410.41659 -0.023201017 -0.03362558 -0.018575128 -0.017402343 -410.41659 0 823100 -410.41659 -410.41659 0.00014668385 0.00017720754 0.00023298095 2.9863055e-05 -410.41659 0 823194 -410.41659 -410.41659 -1.5057606e-08 4.7351727e-09 -2.9670227e-08 -2.0237765e-08 -410.41659 0 Loop time of 0.570675 on 1 procs for 871 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413409886 -410.416592571 -410.416592571 Force two-norm initial, final = 0.756339 2.54793e-10 Force max component initial, final = 0.672182 5.50687e-11 Final line search alpha, max atom move = 1 5.50687e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4711 | 0.4711 | 0.4711 | 0.0 | 82.55 Neigh | 0.01958 | 0.01958 | 0.01958 | 0.0 | 3.43 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 3.43 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.14 Other | | 0.05943 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823194 -410.32025 -410.32025 286.03805 53.422615 -211.85815 1016.5497 -410.32025 0 823200 -410.32387 -410.32387 4.6433408 8.3263335 87.347546 -81.743857 -410.32387 0 823300 -410.32526 -410.32526 -0.48424824 -0.71927663 -13.16178 12.428312 -410.32526 0 823400 -410.32527 -410.32527 -1.1705432 0.9900233 -4.5484291 0.046776105 -410.32527 0 823500 -410.32527 -410.32527 -0.058083679 -0.081159571 -0.066269513 -0.026821952 -410.32527 0 823600 -410.32527 -410.32527 -0.0018233353 -0.020539371 -0.011396272 0.026465637 -410.32527 0 823700 -410.32527 -410.32527 -7.0372888e-05 -8.2132813e-05 -0.00031508982 0.00018610397 -410.32527 0 823711 -410.32527 -410.32527 1.1705544e-05 9.9458161e-06 -1.1387523e-05 3.6558338e-05 -410.32527 0 Loop time of 0.378243 on 1 procs for 517 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320254948 -410.325272133 -410.325272133 Force two-norm initial, final = 0.935225 9.11401e-08 Force max component initial, final = 0.869533 3.12632e-08 Final line search alpha, max atom move = 1 3.12632e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27549 | 0.27549 | 0.27549 | 0.0 | 72.83 Neigh | 0.037239 | 0.037239 | 0.037239 | 0.0 | 9.85 Comm | 0.013153 | 0.013153 | 0.013153 | 0.0 | 3.48 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.13 Other | | 0.05177 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823711 -410.21538 -410.21538 382.07239 -30.610651 -119.87076 1296.6986 -410.21538 0 823800 -410.22261 -410.22261 -3.8630627 -5.6148444 -6.7958089 0.82146507 -410.22261 0 823900 -410.22264 -410.22264 -2.5237607 -3.0102736 -1.125137 -3.4358716 -410.22264 0 824000 -410.22264 -410.22264 0.78633294 -1.5089148 4.8293802 -0.96146663 -410.22264 0 824100 -410.22264 -410.22264 0.10198925 0.099183263 0.11341716 0.093367329 -410.22264 0 824200 -410.22264 -410.22264 -0.00066585429 -0.010641966 -0.0076023996 0.016246803 -410.22264 0 824300 -410.22264 -410.22264 3.2156733e-05 -0.0013733001 0.0009994614 0.00047030895 -410.22264 0 824400 -410.22264 -410.22264 5.7945352e-06 1.0128519e-05 -2.2594564e-05 2.9849651e-05 -410.22264 0 824444 -410.22264 -410.22264 3.5748073e-05 1.0382105e-05 5.9264167e-05 3.7597947e-05 -410.22264 0 Loop time of 0.508096 on 1 procs for 733 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.215375696 -410.222637951 -410.222637951 Force two-norm initial, final = 1.16502 6.73582e-08 Force max component initial, final = 1.10941 5.07244e-08 Final line search alpha, max atom move = 1 5.07244e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41481 | 0.41481 | 0.41481 | 0.0 | 81.64 Neigh | 0.02061 | 0.02061 | 0.02061 | 0.0 | 4.06 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 3.52 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.14 Other | | 0.05396 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824444 -410.10857 -410.10857 372.23505 -64.582423 -91.695046 1272.9826 -410.10857 0 824500 -410.1157 -410.1157 7.9378799 -8.785706 11.955021 20.644325 -410.1157 0 824600 -410.11588 -410.11588 -0.49166618 -3.7521561 -0.6147271 2.8918847 -410.11588 0 824700 -410.11588 -410.11588 0.1096416 -1.0357756 1.0660484 0.29865196 -410.11588 0 824800 -410.11588 -410.11588 1.4758316 1.6803107 1.4202668 1.3269172 -410.11588 0 824900 -410.11588 -410.11588 -0.0035772308 0.0063896373 -0.0093311445 -0.0077901851 -410.11588 0 825000 -410.11588 -410.11588 -1.3856025e-05 -7.2535833e-05 0.00020256677 -0.00017159902 -410.11588 0 825100 -410.11588 -410.11588 -4.1811892e-06 -1.411433e-06 4.629911e-07 -1.1595126e-05 -410.11588 0 825102 -410.11588 -410.11588 -4.3027992e-08 -4.7535795e-07 1.8826592e-07 1.5800806e-07 -410.11588 0 Loop time of 0.881481 on 1 procs for 658 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.108572573 -410.115879868 -410.115879868 Force two-norm initial, final = 1.1485 1.08416e-09 Force max component initial, final = 1.08949 4.07048e-10 Final line search alpha, max atom move = 1 4.07048e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7379 | 0.7379 | 0.7379 | 0.0 | 83.71 Neigh | 0.030129 | 0.030129 | 0.030129 | 0.0 | 3.42 Comm | 0.047658 | 0.047658 | 0.047658 | 0.0 | 5.41 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.06492 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825102 -410.00383 -410.00383 394.33593 -80.076379 -40.045365 1303.1295 -410.00383 0 825200 -410.01124 -410.01124 -6.9310271 -6.6329581 -2.7117028 -11.44842 -410.01124 0 825300 -410.01127 -410.01127 -2.0349495 -1.7873619 -2.3119506 -2.0055361 -410.01127 0 825400 -410.01127 -410.01127 -0.11940379 0.20895259 -0.4175534 -0.14961055 -410.01127 0 825500 -410.01127 -410.01127 -0.00011060716 0.0090863419 -0.00039281182 -0.0090253516 -410.01127 0 825600 -410.01127 -410.01127 3.1679117e-05 4.9913478e-05 4.1915979e-05 3.2078946e-06 -410.01127 0 825700 -410.01127 -410.01127 -1.6023059e-08 1.9807235e-07 -2.6616317e-07 2.0021643e-08 -410.01127 0 825800 -410.01127 -410.01127 9.5145924e-10 -5.1764494e-09 1.4283232e-08 -6.2524051e-09 -410.01127 0 825832 -410.01127 -410.01127 -1.4457517e-09 -2.0818227e-09 -1.0234087e-09 -1.2320237e-09 -410.01127 0 Loop time of 0.756059 on 1 procs for 730 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003830961 -410.011269437 -410.011269437 Force two-norm initial, final = 1.17267 3.08809e-12 Force max component initial, final = 1.11564 1.78327e-12 Final line search alpha, max atom move = 1 1.78327e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59743 | 0.59743 | 0.59743 | 0.0 | 79.02 Neigh | 0.080691 | 0.080691 | 0.080691 | 0.0 | 10.67 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 2.65 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.05698 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825832 -409.90651 -409.90651 355.6725 -145.37574 -31.935594 1244.3288 -409.90651 0 825900 -409.91297 -409.91297 -46.182701 -80.995144 15.267325 -72.820285 -409.91297 0 826000 -409.91316 -409.91316 0.34468036 6.9677491 -3.5501681 -2.3835399 -409.91316 0 826100 -409.91316 -409.91316 1.0442477 0.10239813 1.7679569 1.2623881 -409.91316 0 826200 -409.91316 -409.91316 0.057674124 0.26701508 -0.5008563 0.4068636 -409.91316 0 826300 -409.91316 -409.91316 0.0058933099 0.038430712 -0.00066036341 -0.020090419 -409.91316 0 826400 -409.91316 -409.91316 -0.00044022844 -0.00035694771 -4.0209927e-05 -0.0009235277 -409.91316 0 826500 -409.91316 -409.91316 -6.658002e-06 -5.793645e-06 -1.2865891e-05 -1.3144704e-06 -409.91316 0 826600 -409.91316 -409.91316 1.1992921e-08 1.5296318e-08 1.0043397e-08 1.0639049e-08 -409.91316 0 826695 -409.91316 -409.91316 3.2126257e-09 1.797296e-09 6.4939612e-09 1.3466199e-09 -409.91316 0 Loop time of 0.645999 on 1 procs for 863 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.906506161 -409.913158973 -409.913158973 Force two-norm initial, final = 1.12346 6.1813e-12 Force max component initial, final = 1.06567 5.56332e-12 Final line search alpha, max atom move = 1 5.56332e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50555 | 0.50555 | 0.50555 | 0.0 | 78.26 Neigh | 0.035043 | 0.035043 | 0.035043 | 0.0 | 5.42 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 3.60 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.14 Other | | 0.08109 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826695 -409.90945 -409.90945 11.982891 1.6493128 -11.463439 45.762799 -409.90945 0 826700 -409.90946 -409.90946 -15.929035 -15.988746 -5.2436441 -26.554713 -409.90946 0 826800 -409.90946 -409.90946 -1.5880948 -3.0115805 -0.37573991 -1.3769642 -409.90946 0 826900 -409.90946 -409.90946 -0.40598135 -0.46823103 -0.66919538 -0.08051763 -409.90946 0 827000 -409.90946 -409.90946 -0.14926507 -0.0032168912 -0.21361209 -0.23096621 -409.90946 0 827100 -409.90946 -409.90946 0.00040403753 0.00066390621 -0.001380865 0.0019290714 -409.90946 0 827200 -409.90946 -409.90946 6.5695543e-05 -4.8628897e-05 -0.00029780514 0.00054352067 -409.90946 0 827300 -409.90946 -409.90946 2.4344049e-06 3.583487e-06 5.1820264e-06 -1.4622988e-06 -409.90946 0 827400 -409.90946 -409.90946 -6.988121e-08 -6.7469008e-08 -1.0540855e-07 -3.6766073e-08 -409.90946 0 827424 -409.90946 -409.90946 4.5000616e-09 5.8695782e-09 3.61443e-09 4.0161765e-09 -409.90946 0 Loop time of 0.979956 on 1 procs for 729 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909453354 -409.909462953 -409.909462953 Force two-norm initial, final = 0.0422202 7.96138e-12 Force max component initial, final = 0.0392054 5.02858e-12 Final line search alpha, max atom move = 1 5.02858e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79892 | 0.79892 | 0.79892 | 0.0 | 81.53 Neigh | 0.003155 | 0.003155 | 0.003155 | 0.0 | 0.32 Comm | 0.051953 | 0.051953 | 0.051953 | 0.0 | 5.30 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.07 Other | | 0.125 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827424 -409.81394 -409.81394 310.45689 -186.91668 -27.85701 1146.1443 -409.81394 0 827500 -409.81942 -409.81942 -5.9708663 -7.3643985 -12.755434 2.2072338 -409.81942 0 827600 -409.8195 -409.8195 -0.39704796 -2.495892 1.9973673 -0.69261914 -409.8195 0 827700 -409.8195 -409.8195 -0.0021366094 0.038746989 -0.029232079 -0.015924738 -409.8195 0 827800 -409.8195 -409.8195 -0.11038688 -0.12659311 -0.079310717 -0.12525683 -409.8195 0 827900 -409.8195 -409.8195 3.3817565e-05 5.2216665e-05 3.8474982e-05 1.0761048e-05 -409.8195 0 828000 -409.8195 -409.8195 -5.5002693e-10 2.3228498e-07 -2.9346301e-07 5.9527958e-08 -409.8195 0 828091 -409.8195 -409.8195 4.5022257e-10 2.4605799e-10 2.2913606e-09 -1.1867508e-09 -409.8195 0 Loop time of 0.488629 on 1 procs for 667 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813938632 -409.819496899 -409.819496899 Force two-norm initial, final = 1.03983 2.66386e-12 Force max component initial, final = 0.981924 1.96359e-12 Final line search alpha, max atom move = 1 1.96359e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37258 | 0.37258 | 0.37258 | 0.0 | 76.25 Neigh | 0.034996 | 0.034996 | 0.034996 | 0.0 | 7.16 Comm | 0.032128 | 0.032128 | 0.032128 | 0.0 | 6.58 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.14 Other | | 0.04816 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828091 -409.73556 -409.73556 278.10616 -177.49647 -11.45506 1023.27 -409.73556 0 828100 -409.73887 -409.73887 -280.77346 -605.16478 104.64951 -341.80512 -409.73887 0 828200 -409.73994 -409.73994 -1.5160641 -1.8640721 -0.44709292 -2.2370274 -409.73994 0 828300 -409.73995 -409.73995 0.48204772 1.6110889 1.3856986 -1.5506443 -409.73995 0 828400 -409.73995 -409.73995 0.1161497 0.05022783 0.20556635 0.092654917 -409.73995 0 828500 -409.73995 -409.73995 0.10952196 -0.59214649 0.45851603 0.46219633 -409.73995 0 828600 -409.73995 -409.73995 -0.0018644567 -0.0045538327 -9.3548044e-05 -0.00094598937 -409.73995 0 828623 -409.73995 -409.73995 -0.00034132152 -0.0035358749 4.5799548e-05 0.0024661108 -409.73995 0 Loop time of 0.387548 on 1 procs for 532 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735560305 -409.739952064 -409.739952064 Force two-norm initial, final = 0.928954 4.33438e-06 Force max component initial, final = 0.876923 3.03154e-06 Final line search alpha, max atom move = 1 3.03154e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30321 | 0.30321 | 0.30321 | 0.0 | 78.24 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 7.87 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 3.77 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.12 Other | | 0.03863 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828623 -409.66892 -409.66892 239.61071 -157.28571 -0.68560537 876.80343 -409.66892 0 828700 -409.67208 -409.67208 -3.5496842 1.6433708 5.2050147 -17.497438 -409.67208 0 828800 -409.67213 -409.67213 -1.5272167 -3.4370652 -0.78525072 -0.35933424 -409.67213 0 828900 -409.67213 -409.67213 -0.0069828074 0.55689781 -0.59753139 0.019685159 -409.67213 0 829000 -409.67213 -409.67213 -0.10308241 -1.3555281 1.0131741 0.033106702 -409.67213 0 829100 -409.67213 -409.67213 -0.0073219244 -0.0039006667 0.000696 -0.018761106 -409.67213 0 829200 -409.67213 -409.67213 -0.00023389249 -0.00024075829 -0.0008319759 0.00037105672 -409.67213 0 829232 -409.67213 -409.67213 9.8542462e-05 0.00052577066 0.00010043167 -0.00033057495 -409.67213 0 Loop time of 0.570392 on 1 procs for 609 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.668919932 -409.672133923 -409.672133923 Force two-norm initial, final = 0.796248 6.0386e-07 Force max component initial, final = 0.751616 4.50877e-07 Final line search alpha, max atom move = 1 4.50877e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42212 | 0.42212 | 0.42212 | 0.0 | 74.00 Neigh | 0.021733 | 0.021733 | 0.021733 | 0.0 | 3.81 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 2.65 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.10 Other | | 0.1107 | | | 19.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829232 -409.6146 -409.6146 197.22787 -129.56226 5.8015461 715.44432 -409.6146 0 829300 -409.61672 -409.61672 -18.484138 1.3294182 -31.006955 -25.774878 -409.61672 0 829400 -409.61674 -409.61674 0.57055327 0.42431661 -0.72871748 2.0160607 -409.61674 0 829500 -409.61675 -409.61675 -0.037763646 0.46307731 -0.0043208038 -0.57204745 -409.61675 0 829600 -409.61675 -409.61675 0.0017034955 -0.0057269888 -0.025726302 0.036563778 -409.61675 0 829700 -409.61675 -409.61675 -0.00014451524 -0.00058740195 -0.00056646362 0.00072031986 -409.61675 0 829800 -409.61675 -409.61675 -8.3841778e-06 -3.4981598e-05 -3.3147958e-05 4.2977022e-05 -409.61675 0 829900 -409.61675 -409.61675 4.7264805e-08 3.886149e-06 -5.1169075e-06 1.3725529e-06 -409.61675 0 830000 -409.61675 -409.61675 6.6205848e-09 1.2110099e-08 -1.4549883e-09 9.2066437e-09 -409.61675 0 830100 -409.61675 -409.61675 8.0086833e-09 -7.8532524e-09 2.6671649e-08 5.2076528e-09 -409.61675 0 830115 -409.61675 -409.61675 -9.4136674e-10 -1.9669702e-10 1.0226125e-09 -3.6500157e-09 -409.61675 0 Loop time of 0.644415 on 1 procs for 883 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.614602687 -409.616746614 -409.616746614 Force two-norm initial, final = 0.649658 4.62451e-12 Force max component initial, final = 0.61345 3.12943e-12 Final line search alpha, max atom move = 1 3.12943e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51691 | 0.51691 | 0.51691 | 0.0 | 80.21 Neigh | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.58 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 3.24 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.14 Other | | 0.08251 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830115 -409.57284 -409.57284 155.74399 -95.440768 14.883749 547.78898 -409.57284 0 830200 -409.57414 -409.57414 -1.5469162 0.51073057 -1.1178827 -4.0335964 -409.57414 0 830300 -409.57415 -409.57415 1.0339192 1.9298158 1.79904 -0.62709844 -409.57415 0 830400 -409.57415 -409.57415 0.29449457 0.098977779 0.40186417 0.38264176 -409.57415 0 830500 -409.57415 -409.57415 -0.2472106 -0.25234168 -0.1845795 -0.30471064 -409.57415 0 830600 -409.57415 -409.57415 -0.020931736 -0.016706147 -0.052104025 0.0060149659 -409.57415 0 830700 -409.57415 -409.57415 0.00021739631 0.00030292004 0.0010918629 -0.00074259397 -409.57415 0 830800 -409.57415 -409.57415 -1.8890996e-06 -1.3787974e-06 -2.3038836e-05 1.8750335e-05 -409.57415 0 830900 -409.57415 -409.57415 -7.3660994e-08 -7.764474e-08 -5.9733572e-08 -8.3604669e-08 -409.57415 0 831000 -409.57415 -409.57415 1.2274764e-09 -3.7124934e-09 -4.7901345e-09 1.2185057e-08 -409.57415 0 831100 -409.57415 -409.57415 3.4612781e-10 -1.1550159e-09 5.4273986e-10 1.6506595e-09 -409.57415 0 831171 -409.57415 -409.57415 -2.1558606e-09 -4.9090643e-09 5.0792322e-10 -2.0664408e-09 -409.57415 0 Loop time of 0.8628 on 1 procs for 1056 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.572842326 -409.574147841 -409.574147841 Force two-norm initial, final = 0.496922 4.73813e-12 Force max component initial, final = 0.469795 4.21122e-12 Final line search alpha, max atom move = 1 4.21122e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72388 | 0.72388 | 0.72388 | 0.0 | 83.90 Neigh | 0.0217 | 0.0217 | 0.0217 | 0.0 | 2.52 Comm | 0.024991 | 0.024991 | 0.024991 | 0.0 | 2.90 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.12 Other | | 0.091 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831171 -409.54442 -409.54442 149.39419 -38.171091 85.596007 400.75766 -409.54442 0 831200 -409.54506 -409.54506 31.871088 60.465186 31.270496 3.8775806 -409.54506 0 831300 -409.54511 -409.54511 -6.8959816 -7.8376128 -3.4410974 -9.4092346 -409.54511 0 831400 -409.54511 -409.54511 0.034654719 -0.11559465 -0.055667523 0.27522633 -409.54511 0 831500 -409.54511 -409.54511 0.062808759 0.017787609 0.0025994944 0.16803918 -409.54511 0 831600 -409.54511 -409.54511 0.12675856 0.51200492 -0.13593438 0.0042051381 -409.54511 0 831700 -409.54511 -409.54511 0.0081060823 0.00037452967 0.01269643 0.011247287 -409.54511 0 831800 -409.54511 -409.54511 8.3682678e-06 6.7516701e-05 4.0723437e-05 -8.3135335e-05 -409.54511 0 831900 -409.54511 -409.54511 1.294886e-07 2.3754065e-07 9.4821025e-09 1.4144303e-07 -409.54511 0 832000 -409.54511 -409.54511 -4.578337e-09 -1.0747458e-08 3.981199e-08 -4.2799543e-08 -409.54511 0 832100 -409.54511 -409.54511 1.9771123e-09 2.8952269e-09 2.3676624e-09 6.6844751e-10 -409.54511 0 832126 -409.54511 -409.54511 -1.2123351e-09 -1.7261929e-09 -4.896311e-10 -1.4211814e-09 -409.54511 0 Loop time of 0.810776 on 1 procs for 955 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544422503 -409.545113593 -409.545113593 Force two-norm initial, final = 0.367421 2.88396e-12 Force max component initial, final = 0.343762 1.48099e-12 Final line search alpha, max atom move = 1 1.48099e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67954 | 0.67954 | 0.67954 | 0.0 | 83.81 Neigh | 0.019686 | 0.019686 | 0.019686 | 0.0 | 2.43 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 2.90 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.12 Other | | 0.08682 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832126 -409.53011 -409.53011 120.01816 85.288311 37.313758 237.4524 -409.53011 0 832200 -409.53036 -409.53036 8.029574 -2.6535316 8.6272394 18.115014 -409.53036 0 832300 -409.53037 -409.53037 -0.8604993 -2.1767176 -1.0173294 0.61254913 -409.53037 0 832400 -409.53037 -409.53037 0.0065028954 0.0089628479 0.0085966744 0.0019491639 -409.53037 0 832500 -409.53037 -409.53037 -9.7063397e-05 -0.00012413613 -0.00014170336 -2.5350699e-05 -409.53037 0 832600 -409.53037 -409.53037 1.3866857e-07 1.9458738e-07 6.9034427e-08 1.5238391e-07 -409.53037 0 832700 -409.53037 -409.53037 2.7298557e-08 3.570951e-08 2.2866027e-08 2.3320132e-08 -409.53037 0 832702 -409.53037 -409.53037 -1.1960251e-08 -1.6061923e-08 -7.683604e-09 -1.2135226e-08 -409.53037 0 Loop time of 0.538704 on 1 procs for 576 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.530107497 -409.530367859 -409.530367859 Force two-norm initial, final = 0.227409 1.88472e-11 Force max component initial, final = 0.203713 1.37807e-11 Final line search alpha, max atom move = 1 1.37807e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46183 | 0.46183 | 0.46183 | 0.0 | 85.73 Neigh | 0.01888 | 0.01888 | 0.01888 | 0.0 | 3.50 Comm | 0.014344 | 0.014344 | 0.014344 | 0.0 | 2.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.11 Other | | 0.04291 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832702 -409.52922 -409.52922 4.0899795 -1.2611259 -2.3132473 15.844312 -409.52922 0 832800 -409.52923 -409.52923 -1.3304099 -1.3314435 -0.86320237 -1.7965838 -409.52923 0 832900 -409.52923 -409.52923 -0.085372079 -0.068758195 -0.071912364 -0.11544568 -409.52923 0 833000 -409.52923 -409.52923 -0.29444857 -0.17668967 -0.77221287 0.065556838 -409.52923 0 833100 -409.52923 -409.52923 0.24279525 0.21073496 0.44423798 0.073412811 -409.52923 0 833200 -409.52923 -409.52923 -0.00037376897 -0.0016250819 0.0027107556 -0.0022069806 -409.52923 0 833300 -409.52923 -409.52923 -1.2334961e-05 0.00012811155 -3.2136669e-05 -0.00013297977 -409.52923 0 833379 -409.52923 -409.52923 5.7133353e-07 -7.3778499e-06 3.2847392e-06 5.8071113e-06 -409.52923 0 Loop time of 0.53997 on 1 procs for 677 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.529221998 -409.529232642 -409.529232642 Force two-norm initial, final = 0.0185639 1.30695e-08 Force max component initial, final = 0.0135946 6.33029e-09 Final line search alpha, max atom move = 1 6.33029e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45875 | 0.45875 | 0.45875 | 0.0 | 84.96 Neigh | 0.0026331 | 0.0026331 | 0.0026331 | 0.0 | 0.49 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 4.65 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.14 Other | | 0.05262 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833379 -409.54101 -409.54101 -115.34961 -92.342588 -48.534306 -205.17193 -409.54101 0 833400 -409.54119 -409.54119 -19.353631 -48.653995 1.7478386 -11.154737 -409.54119 0 833500 -409.54121 -409.54121 0.9777338 -0.21275678 2.0265514 1.1194068 -409.54121 0 833600 -409.54121 -409.54121 0.87393475 0.6296962 0.40213726 1.5899708 -409.54121 0 833700 -409.54121 -409.54121 0.17715449 -0.0011394158 0.66149976 -0.12889689 -409.54121 0 833800 -409.54121 -409.54121 0.18552941 0.3317965 0.23790184 -0.013110113 -409.54121 0 833900 -409.54121 -409.54121 -7.6287334e-05 0.00087514002 -0.0053404629 0.0042364609 -409.54121 0 833943 -409.54121 -409.54121 -0.00080846745 0.0043393509 0.00093917306 -0.0077039263 -409.54121 0 Loop time of 0.506124 on 1 procs for 564 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.541010342 -409.541214025 -409.541214025 Force two-norm initial, final = 0.204721 8.32944e-06 Force max component initial, final = 0.17604 6.60977e-06 Final line search alpha, max atom move = 1 6.60977e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39217 | 0.39217 | 0.39217 | 0.0 | 77.48 Neigh | 0.020506 | 0.020506 | 0.020506 | 0.0 | 4.05 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 4.51 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.06988 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833943 -409.56709 -409.56709 -137.26434 34.789216 -90.535196 -356.04705 -409.56709 0 834000 -409.56765 -409.56765 -5.9388336 -2.3827957 -9.7610706 -5.6726345 -409.56765 0 834100 -409.56766 -409.56766 -0.27850805 -0.43853909 -0.38849493 -0.0084901298 -409.56766 0 834200 -409.56766 -409.56766 -0.63456063 -0.69051029 -0.40302187 -0.81014975 -409.56766 0 834300 -409.56766 -409.56766 -0.5767057 -0.14508627 -1.7547039 0.1696731 -409.56766 0 834400 -409.56766 -409.56766 -0.063058749 -0.059327358 0.0032963155 -0.1331452 -409.56766 0 834500 -409.56766 -409.56766 -0.0004802104 -0.00037853202 -0.00051421421 -0.00054788496 -409.56766 0 834593 -409.56766 -409.56766 4.5582855e-08 5.9432293e-08 3.0531136e-07 -2.2799509e-07 -409.56766 0 Loop time of 0.672752 on 1 procs for 650 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.567093651 -409.567662362 -409.567662362 Force two-norm initial, final = 0.329199 7.53848e-10 Force max component initial, final = 0.30546 2.61911e-10 Final line search alpha, max atom move = 1 2.61911e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56861 | 0.56861 | 0.56861 | 0.0 | 84.52 Neigh | 0.028124 | 0.028124 | 0.028124 | 0.0 | 4.18 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 2.78 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.11 Other | | 0.05643 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834593 -409.60657 -409.60657 -159.36102 77.878131 -53.235769 -502.72542 -409.60657 0 834600 -409.60737 -409.60737 -19.570445 -49.516811 -21.276702 12.082179 -409.60737 0 834700 -409.6077 -409.6077 4.2289334 -18.452995 10.581296 20.558499 -409.6077 0 834800 -409.6077 -409.6077 -0.0023013943 0.035819206 -0.012169696 -0.030553693 -409.6077 0 834900 -409.6077 -409.6077 -0.058243005 -0.35276065 0.12399016 0.054041471 -409.6077 0 835000 -409.6077 -409.6077 0.00031008679 0.00017887503 0.00028244778 0.00046893757 -409.6077 0 835100 -409.6077 -409.6077 1.7110927e-08 -2.4339382e-06 6.8122209e-07 1.8040489e-06 -409.6077 0 835200 -409.6077 -409.6077 -4.4353785e-10 7.5187398e-09 -3.7604055e-09 -5.0889479e-09 -409.6077 0 835205 -409.6077 -409.6077 1.2134408e-08 1.0606567e-08 7.5400666e-09 1.8256589e-08 -409.6077 0 Loop time of 0.630884 on 1 procs for 612 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.606565452 -409.607701088 -409.607701088 Force two-norm initial, final = 0.456734 2.28139e-11 Force max component initial, final = 0.431239 1.5661e-11 Final line search alpha, max atom move = 1 1.5661e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48291 | 0.48291 | 0.48291 | 0.0 | 76.55 Neigh | 0.055214 | 0.055214 | 0.055214 | 0.0 | 8.75 Comm | 0.027071 | 0.027071 | 0.027071 | 0.0 | 4.29 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.06499 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14603 ave 14603 max 14603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14603 Ave neighs/atom = 125.888 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835205 -409.65871 -409.65871 -178.37936 117.42543 -11.832477 -640.73104 -409.65871 0 835300 -409.66056 -409.66056 36.331744 30.523544 22.39703 56.074659 -409.66056 0 835400 -409.66058 -409.66058 0.31798691 0.45423813 -2.1917586 2.6914812 -409.66058 0 835500 -409.66058 -409.66058 0.013633348 0.024812092 -0.10092768 0.11701563 -409.66058 0 835600 -409.66058 -409.66058 -6.0202917e-05 -4.2755673e-05 -0.00016919279 3.1339708e-05 -409.66058 0 835700 -409.66058 -409.66058 3.5411077e-08 4.2868056e-08 2.7550068e-08 3.5815106e-08 -409.66058 0 835800 -409.66058 -409.66058 2.6993676e-09 -3.7080225e-10 -2.4439673e-09 1.0912872e-08 -409.66058 0 835842 -409.66058 -409.66058 -5.1602247e-09 -9.0874793e-09 4.7994218e-09 -1.1192617e-08 -409.66058 0 Loop time of 0.620633 on 1 procs for 637 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658706912 -409.660579217 -409.660579217 Force two-norm initial, final = 0.581931 1.32246e-11 Force max component initial, final = 0.549523 9.60002e-12 Final line search alpha, max atom move = 1 9.60002e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49412 | 0.49412 | 0.49412 | 0.0 | 79.62 Neigh | 0.037101 | 0.037101 | 0.037101 | 0.0 | 5.98 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 2.39 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.011262 | 0.011262 | 0.011262 | 0.0 | 1.81 Other | | 0.06322 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835842 -409.72304 -409.72304 -215.85331 141.08864 -6.6880535 -781.96051 -409.72304 0 835900 -409.72577 -409.72577 -7.4039198 -12.643474 2.3774805 -11.945766 -409.72577 0 836000 -409.72588 -409.72588 0.78801151 1.3005118 0.84970081 0.21382192 -409.72588 0 836100 -409.72588 -409.72588 0.98924602 0.55147974 2.0777604 0.3384979 -409.72588 0 836200 -409.72588 -409.72588 0.016606534 0.030087634 0.48187183 -0.46213986 -409.72588 0 836300 -409.72588 -409.72588 0.068918624 0.033475748 0.083353858 0.089926268 -409.72588 0 836400 -409.72588 -409.72588 0.0039036948 -0.00058749492 0.010330621 0.0019679584 -409.72588 0 836500 -409.72588 -409.72588 0.00042348667 0.00026135082 0.00053107668 0.00047803251 -409.72588 0 836600 -409.72588 -409.72588 1.6505348e-07 -3.7489801e-07 3.8040699e-07 4.8965144e-07 -409.72588 0 836700 -409.72588 -409.72588 -4.4516797e-11 2.1649579e-09 -4.6978381e-09 2.3993298e-09 -409.72588 0 836800 -409.72588 -409.72588 1.0580088e-09 1.1563548e-09 1.9427638e-09 7.4907852e-11 -409.72588 0 836805 -409.72588 -409.72588 -2.1086627e-10 -1.44102e-09 -6.4106131e-11 8.7252734e-10 -409.72588 0 Loop time of 0.622002 on 1 procs for 963 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723043847 -409.725876699 -409.725876699 Force two-norm initial, final = 0.710007 1.65115e-12 Force max component initial, final = 0.670512 1.23518e-12 Final line search alpha, max atom move = 1 1.23518e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51429 | 0.51429 | 0.51429 | 0.0 | 82.68 Neigh | 0.019228 | 0.019228 | 0.019228 | 0.0 | 3.09 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 3.43 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.14 Other | | 0.06606 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836805 -409.79905 -409.79905 -249.27037 157.97028 2.026659 -907.80805 -409.79905 0 836900 -409.80292 -409.80292 4.1249539 -1.0063694 9.2126792 4.1685519 -409.80292 0 837000 -409.80294 -409.80294 -1.686986 -1.3569473 -2.5910652 -1.1129454 -409.80294 0 837100 -409.80294 -409.80294 -0.11788676 -0.15468945 0.58138898 -0.78035981 -409.80294 0 837200 -409.80294 -409.80294 -0.066622951 -0.042312337 -0.11151633 -0.046040187 -409.80294 0 837300 -409.80294 -409.80294 -0.018574715 0.23586209 -0.15580859 -0.13577765 -409.80294 0 837400 -409.80294 -409.80294 -0.046211863 -0.066041389 0.076536072 -0.14913027 -409.80294 0 837500 -409.80294 -409.80294 0.02223213 0.00018764248 0.035257667 0.031251082 -409.80294 0 837600 -409.80294 -409.80294 0.00029773399 -9.3530717e-05 0.00087170631 0.00011502637 -409.80294 0 837700 -409.80294 -409.80294 0.00014729018 0.00017490103 0.00018415764 8.2811856e-05 -409.80294 0 837800 -409.80294 -409.80294 1.7135284e-06 2.2599815e-06 1.0203434e-06 1.8602602e-06 -409.80294 0 837900 -409.80294 -409.80294 -5.0642968e-09 3.1102333e-08 -9.3988736e-09 -3.689635e-08 -409.80294 0 837943 -409.80294 -409.80294 -1.1239756e-08 -1.565506e-08 -8.8566541e-09 -9.2075544e-09 -409.80294 0 Loop time of 0.890937 on 1 procs for 1138 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.799054137 -409.802944715 -409.802944715 Force two-norm initial, final = 0.823805 1.73567e-11 Force max component initial, final = 0.778233 1.34147e-11 Final line search alpha, max atom move = 1 1.34147e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76149 | 0.76149 | 0.76149 | 0.0 | 85.47 Neigh | 0.017427 | 0.017427 | 0.017427 | 0.0 | 1.96 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 2.73 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.12 Other | | 0.08647 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837943 -409.88631 -409.88631 -323.64264 137.29031 15.890677 -1124.1089 -409.88631 0 838000 -409.8917 -409.8917 -3.015933 -15.924845 -21.153252 28.030297 -409.8917 0 838100 -409.89188 -409.89188 4.9705866 3.473571 5.9980099 5.4401789 -409.89188 0 838200 -409.89189 -409.89189 0.78083341 0.59284151 0.40498057 1.3446781 -409.89189 0 838300 -409.89189 -409.89189 0.34809062 0.32781118 0.49353164 0.22292905 -409.89189 0 838400 -409.89189 -409.89189 -0.30129459 -0.23702317 -0.16635655 -0.50050406 -409.89189 0 838500 -409.89189 -409.89189 -0.2670514 -0.16340935 -0.099390049 -0.5383548 -409.89189 0 838550 -409.89189 -409.89189 -0.015493673 0.009948451 0.0092238518 -0.065653323 -409.89189 0 Loop time of 0.396108 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886314164 -409.891885663 -409.891885663 Force two-norm initial, final = 1.00801 7.52369e-05 Force max component initial, final = 0.963394 5.62761e-05 Final line search alpha, max atom move = 1 5.62761e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31937 | 0.31937 | 0.31937 | 0.0 | 80.63 Neigh | 0.021425 | 0.021425 | 0.021425 | 0.0 | 5.41 Comm | 0.014038 | 0.014038 | 0.014038 | 0.0 | 3.54 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.14 Other | | 0.04062 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838550 -409.98471 -409.98471 -349.65548 133.88392 36.508367 -1219.3587 -409.98471 0 838600 -409.99106 -409.99106 -8.7128702 -18.987925 -13.137709 5.9870229 -409.99106 0 838700 -409.99135 -409.99135 -1.6907132 -0.93927517 -1.9058255 -2.2270389 -409.99135 0 838800 -409.99135 -409.99135 -0.093394957 -0.14090811 0.46081185 -0.60008861 -409.99135 0 838900 -409.99135 -409.99135 -0.085196641 0.045971958 -0.32699865 0.025436766 -409.99135 0 839000 -409.99135 -409.99135 -0.0017792912 0.0024659398 -0.00084716571 -0.0069566477 -409.99135 0 839049 -409.99135 -409.99135 7.6076669e-06 6.5771429e-06 8.8242813e-06 7.4215764e-06 -409.99135 0 Loop time of 0.384995 on 1 procs for 499 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9847133 -409.99135024 -409.99135024 Force two-norm initial, final = 1.09277 1.21814e-08 Force max component initial, final = 1.04467 7.55746e-09 Final line search alpha, max atom move = 1 7.55746e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31604 | 0.31604 | 0.31604 | 0.0 | 82.09 Neigh | 0.023967 | 0.023967 | 0.023967 | 0.0 | 6.23 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 3.08 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.11 Other | | 0.03265 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839049 -410.09112 -410.09112 -389.33341 35.825102 9.2502854 -1213.0756 -410.09112 0 839100 -410.09819 -410.09819 -24.658935 -43.314989 -58.478957 27.817141 -410.09819 0 839200 -410.09834 -410.09834 9.4336269 14.968778 5.6885397 7.6435625 -410.09834 0 839300 -410.09834 -410.09834 0.92712174 0.90597676 1.5328149 0.34257357 -410.09834 0 839400 -410.09834 -410.09834 0.03855807 0.092476042 -0.051688654 0.074886822 -410.09834 0 839500 -410.09834 -410.09834 4.8882164e-05 3.8010808e-05 3.589064e-05 7.2745045e-05 -410.09834 0 839557 -410.09834 -410.09834 -9.251148e-07 -4.4503769e-07 -1.2324094e-06 -1.0978973e-06 -410.09834 0 Loop time of 0.47851 on 1 procs for 508 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091116399 -410.098344908 -410.098344908 Force two-norm initial, final = 1.08741 1.49489e-09 Force max component initial, final = 1.03892 1.05509e-09 Final line search alpha, max atom move = 1 1.05509e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39163 | 0.39163 | 0.39163 | 0.0 | 81.84 Neigh | 0.037515 | 0.037515 | 0.037515 | 0.0 | 7.84 Comm | 0.012556 | 0.012556 | 0.012556 | 0.0 | 2.62 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.10 Other | | 0.03624 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839557 -410.20267 -410.20267 -309.57331 91.122222 71.186973 -1091.0291 -410.20267 0 839600 -410.20936 -410.20936 -29.351644 22.272653 -65.179401 -45.148184 -410.20936 0 839700 -410.20967 -410.20967 8.0990311 6.4650821 7.6581181 10.173893 -410.20967 0 839800 -410.20968 -410.20968 -3.7683506 -2.1605837 -4.3339731 -4.810495 -410.20968 0 839900 -410.20968 -410.20968 0.084939273 0.083134041 0.10692394 0.064759841 -410.20968 0 840000 -410.20968 -410.20968 0.0036339793 0.0033683355 0.0043530148 0.0031805875 -410.20968 0 840100 -410.20968 -410.20968 0.00021488036 -8.1940621e-05 0.00078130539 -5.4723689e-05 -410.20968 0 840200 -410.20968 -410.20968 6.8305998e-06 -6.5553513e-06 6.0833758e-06 2.0963775e-05 -410.20968 0 840252 -410.20968 -410.20968 1.2112245e-05 6.6706815e-06 1.8614437e-05 1.1051617e-05 -410.20968 0 Loop time of 0.652683 on 1 procs for 695 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202666979 -410.209682067 -410.209682067 Force two-norm initial, final = 0.98978 1.95995e-08 Force max component initial, final = 0.93404 1.59303e-08 Final line search alpha, max atom move = 1 1.59303e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55661 | 0.55661 | 0.55661 | 0.0 | 85.28 Neigh | 0.030638 | 0.030638 | 0.030638 | 0.0 | 4.69 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 2.60 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.10 Other | | 0.04765 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840252 -410.31181 -410.31181 -275.52359 69.806783 133.14815 -1029.5257 -410.31181 0 840300 -410.31752 -410.31752 -23.405462 8.3622832 -47.415929 -31.162742 -410.31752 0 840400 -410.31777 -410.31777 -8.9726166 2.7893127 -14.398127 -15.309036 -410.31777 0 840500 -410.31778 -410.31778 -3.18222 -4.1638001 -2.621399 -2.7614607 -410.31778 0 840600 -410.31778 -410.31778 -0.11397163 -0.34070566 -0.44185682 0.44064758 -410.31778 0 840700 -410.31778 -410.31778 1.1965979 1.6966897 1.2328485 0.66025546 -410.31778 0 840800 -410.31778 -410.31778 0.003688237 0.0034948492 -0.00015882341 0.0077286852 -410.31778 0 840900 -410.31778 -410.31778 0.00092620141 0.00081412947 0.00068628784 0.0012781869 -410.31778 0 841000 -410.31778 -410.31778 1.8326515e-06 -2.549715e-06 7.2043747e-06 8.4329462e-07 -410.31778 0 841100 -410.31778 -410.31778 -2.6939037e-08 -3.2575325e-08 8.4988066e-09 -5.6740591e-08 -410.31778 0 841119 -410.31778 -410.31778 1.5430798e-09 9.9070779e-10 2.2338855e-09 1.4046462e-09 -410.31778 0 Loop time of 0.621778 on 1 procs for 867 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311808239 -410.317779605 -410.317779605 Force two-norm initial, final = 0.939116 3.27399e-12 Force max component initial, final = 0.881092 1.91121e-12 Final line search alpha, max atom move = 1 1.91121e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50532 | 0.50532 | 0.50532 | 0.0 | 81.27 Neigh | 0.032876 | 0.032876 | 0.032876 | 0.0 | 5.29 Comm | 0.020086 | 0.020086 | 0.020086 | 0.0 | 3.23 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.13 Other | | 0.06252 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841119 -410.41112 -410.41112 -242.20753 -3.6811954 184.02559 -906.96699 -410.41112 0 841200 -410.41616 -410.41616 -1.8740756 -3.4539479 -3.7012219 1.5329429 -410.41616 0 841300 -410.4162 -410.4162 0.76610865 5.0615187 -4.019901 1.2567083 -410.4162 0 841400 -410.4162 -410.4162 -1.1482178 -0.45527837 -2.7392759 -0.25009899 -410.4162 0 841500 -410.4162 -410.4162 -0.10123637 -0.081265458 -0.095918672 -0.12652499 -410.4162 0 841600 -410.4162 -410.4162 6.384868e-05 9.0619627e-05 2.943899e-05 7.1487422e-05 -410.4162 0 841700 -410.4162 -410.4162 -3.8935935e-08 -2.4947444e-08 -6.5423774e-08 -2.6436588e-08 -410.4162 0 841796 -410.4162 -410.4162 -2.2216868e-09 -1.7986534e-10 -1.0287822e-08 3.8026274e-09 -410.4162 0 Loop time of 0.536229 on 1 procs for 677 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411121786 -410.41620232 -410.41620232 Force two-norm initial, final = 0.836031 1.45518e-11 Force max component initial, final = 0.776006 8.79892e-12 Final line search alpha, max atom move = 1 8.79892e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42354 | 0.42354 | 0.42354 | 0.0 | 78.99 Neigh | 0.040698 | 0.040698 | 0.040698 | 0.0 | 7.59 Comm | 0.015875 | 0.015875 | 0.015875 | 0.0 | 2.96 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.11 Other | | 0.05541 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841796 -410.49474 -410.49474 -194.17025 -91.289112 240.83634 -732.05799 -410.49474 0 841800 -410.49662 -410.49662 -814.52946 -238.06757 -1052.9639 -1152.5569 -410.49662 0 841900 -410.49796 -410.49796 -4.3821203 -11.726023 -6.1948969 4.7745587 -410.49796 0 842000 -410.49797 -410.49797 1.1243005 0.72842433 -0.88988528 3.5343625 -410.49797 0 842100 -410.49797 -410.49797 0.51941818 0.61339107 0.73693854 0.20792492 -410.49797 0 842200 -410.49797 -410.49797 -0.20953585 -0.013443441 -0.31367393 -0.30149016 -410.49797 0 842300 -410.49797 -410.49797 8.8864697e-05 -0.00011189596 0.00021289371 0.00016559634 -410.49797 0 842400 -410.49797 -410.49797 6.1687897e-06 4.5086092e-06 7.7594573e-06 6.2383025e-06 -410.49797 0 842500 -410.49797 -410.49797 -7.9112027e-09 4.9437745e-08 -1.1703402e-07 4.3862668e-08 -410.49797 0 842600 -410.49797 -410.49797 -1.3279755e-08 -1.2609964e-08 -1.301676e-08 -1.4212542e-08 -410.49797 0 842700 -410.49797 -410.49797 -9.3999104e-10 -7.6714777e-09 -3.0380886e-09 7.8895932e-09 -410.49797 0 842727 -410.49797 -410.49797 1.447763e-09 4.9708174e-09 1.6743474e-09 -2.3018757e-09 -410.49797 0 Loop time of 0.835861 on 1 procs for 931 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494742554 -410.497974342 -410.497974342 Force two-norm initial, final = 0.699993 6.20884e-12 Force max component initial, final = 0.626199 4.25119e-12 Final line search alpha, max atom move = 1 4.25119e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65086 | 0.65086 | 0.65086 | 0.0 | 77.87 Neigh | 0.055791 | 0.055791 | 0.055791 | 0.0 | 6.67 Comm | 0.020862 | 0.020862 | 0.020862 | 0.0 | 2.50 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.1074 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842727 -410.55559 -410.55559 -172.66241 -217.82709 295.65654 -595.81668 -410.55559 0 842800 -410.55752 -410.55752 5.460214 10.461295 -8.2410233 14.16037 -410.55752 0 842900 -410.55754 -410.55754 -2.9833221 1.2131227 -5.0264265 -5.1366626 -410.55754 0 843000 -410.55755 -410.55755 0.48266076 -0.78129812 0.91927513 1.3100053 -410.55755 0 843100 -410.55755 -410.55755 -0.12609724 0.47484544 -0.24810112 -0.60503602 -410.55755 0 843200 -410.55755 -410.55755 0.025839317 -0.064648275 0.093686242 0.048479985 -410.55755 0 843300 -410.55755 -410.55755 -0.0011786744 0.0016952947 -0.0038435235 -0.0013877944 -410.55755 0 843303 -410.55755 -410.55755 0.011104984 0.022417092 0.0089320381 0.0019658206 -410.55755 0 Loop time of 0.428141 on 1 procs for 576 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.555594429 -410.55754697 -410.55754697 Force two-norm initial, final = 0.62143 2.13757e-05 Force max component initial, final = 0.509577 1.91716e-05 Final line search alpha, max atom move = 1 1.91716e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33756 | 0.33756 | 0.33756 | 0.0 | 78.84 Neigh | 0.036264 | 0.036264 | 0.036264 | 0.0 | 8.47 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 3.46 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.03887 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843303 -410.59105 -410.59105 -99.689868 -301.1196 343.48731 -341.43731 -410.59105 0 843400 -410.59176 -410.59176 6.7516383 8.9531442 10.882686 0.41908497 -410.59176 0 843500 -410.59177 -410.59177 -14.234934 -19.875444 -14.793381 -8.035976 -410.59177 0 843600 -410.59177 -410.59177 0.021505718 0.20329743 0.018707186 -0.15748746 -410.59177 0 843700 -410.59177 -410.59177 0.21970904 0.30165564 0.20543832 0.15203316 -410.59177 0 843800 -410.59177 -410.59177 0.00050712621 0.00036764451 0.00054727806 0.00060645604 -410.59177 0 843900 -410.59177 -410.59177 3.7780441e-06 -3.1971133e-06 5.5532492e-06 8.9779965e-06 -410.59177 0 844000 -410.59177 -410.59177 -1.1456671e-07 -1.4475719e-07 -1.183644e-07 -8.0578525e-08 -410.59177 0 844100 -410.59177 -410.59177 -3.4502652e-09 -3.8422677e-09 -5.9687207e-09 -5.3980728e-10 -410.59177 0 844192 -410.59177 -410.59177 -2.6853019e-10 -1.9743554e-11 -2.1325473e-09 1.3467003e-09 -410.59177 0 Loop time of 0.684868 on 1 procs for 889 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.591051325 -410.591771909 -410.591771909 Force two-norm initial, final = 0.497405 2.99904e-12 Force max component initial, final = 0.293731 1.82292e-12 Final line search alpha, max atom move = 1 1.82292e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54626 | 0.54626 | 0.54626 | 0.0 | 79.76 Neigh | 0.038705 | 0.038705 | 0.038705 | 0.0 | 5.65 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 2.82 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.12 Other | | 0.0796 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844192 -410.60116 -410.60116 -27.773226 -364.22254 375.64812 -94.745262 -410.60116 0 844200 -410.60131 -410.60131 -3.2506264 -0.64077888 -1.1646908 -7.9464095 -410.60131 0 844300 -410.60133 -410.60133 1.0810879 4.1257727 0.95508128 -1.8375902 -410.60133 0 844400 -410.60133 -410.60133 -0.15140354 -1.6475504 -0.38278788 1.5761276 -410.60133 0 844500 -410.60133 -410.60133 -0.65746803 0.71279664 -1.9248577 -0.76034298 -410.60133 0 844600 -410.60133 -410.60133 0.055577349 0.070930968 0.0039201573 0.091880923 -410.60133 0 844700 -410.60133 -410.60133 -1.3983728e-05 -0.00012031567 -8.6684377e-05 0.00016504886 -410.60133 0 844799 -410.60133 -410.60133 6.1307638e-05 6.2533118e-05 6.2140952e-05 5.9248844e-05 -410.60133 0 Loop time of 0.407248 on 1 procs for 607 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.60115681 -410.601328072 -410.601328072 Force two-norm initial, final = 0.455845 9.22202e-08 Force max component initial, final = 0.321209 5.34859e-08 Final line search alpha, max atom move = 1 5.34859e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34212 | 0.34212 | 0.34212 | 0.0 | 84.01 Neigh | 0.0050104 | 0.0050104 | 0.0050104 | 0.0 | 1.23 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 3.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.14 Other | | 0.04542 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844799 -410.58992 -410.58992 34.165123 -398.81544 386.96235 114.34846 -410.58992 0 844800 -410.59003 -410.59003 -89.064809 -72.193436 -78.503565 -116.49742 -410.59003 0 844900 -410.59011 -410.59011 0.77606391 -0.27308783 1.3045804 1.2966992 -410.59011 0 845000 -410.59011 -410.59011 0.62404659 1.2047124 0.22420098 0.44322639 -410.59011 0 845100 -410.59011 -410.59011 0.21018166 -0.065360802 -0.069500309 0.76540609 -410.59011 0 845200 -410.59011 -410.59011 0.27720994 0.63817877 -0.47578632 0.66923738 -410.59011 0 845300 -410.59011 -410.59011 0.040166816 -0.0061388874 0.059793318 0.066846016 -410.59011 0 845400 -410.59011 -410.59011 0.0016478595 0.0084307201 -0.0011618751 -0.0023252664 -410.59011 0 845500 -410.59011 -410.59011 0.0025814864 0.00056833262 0.003947489 0.0032286376 -410.59011 0 845555 -410.59011 -410.59011 -0.00013124735 -0.00014074746 -0.00012911255 -0.00012388203 -410.59011 0 Loop time of 0.547574 on 1 procs for 756 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58991912 -410.590111821 -410.590111821 Force two-norm initial, final = 0.486397 2.02877e-07 Force max component initial, final = 0.341012 1.20393e-07 Final line search alpha, max atom move = 1 1.20393e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4767 | 0.4767 | 0.4767 | 0.0 | 87.06 Neigh | 0.0051289 | 0.0051289 | 0.0051289 | 0.0 | 0.94 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 2.84 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.13 Other | | 0.04933 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845555 -410.56356 -410.56356 79.813566 -402.38333 376.13598 265.68805 -410.56356 0 845600 -410.56401 -410.56401 -35.615185 -34.016091 -59.325424 -13.50404 -410.56401 0 845700 -410.56403 -410.56403 0.44836774 1.2387509 -0.20689773 0.31325005 -410.56403 0 845800 -410.56403 -410.56403 0.37032723 0.89060813 0.2248648 -0.0044912509 -410.56403 0 845900 -410.56403 -410.56403 0.15888891 0.027717584 0.17599155 0.27295761 -410.56403 0 846000 -410.56403 -410.56403 0.00088394042 -0.00021994899 -0.00056278863 0.0034345589 -410.56403 0 846100 -410.56403 -410.56403 3.6064254e-05 9.4143877e-05 -0.00030401088 0.00031805977 -410.56403 0 846109 -410.56403 -410.56403 -2.7713321e-05 -0.00021873868 0.00013794614 -2.3474216e-06 -410.56403 0 Loop time of 0.741826 on 1 procs for 554 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56355949 -410.564027323 -410.564027323 Force two-norm initial, final = 0.528291 4.39793e-07 Force max component initial, final = 0.344071 1.87117e-07 Final line search alpha, max atom move = 1 1.87117e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64598 | 0.64598 | 0.64598 | 0.0 | 87.08 Neigh | 0.026094 | 0.026094 | 0.026094 | 0.0 | 3.52 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 1.94 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.07 Other | | 0.05471 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846109 -410.52885 -410.52885 106.66304 -377.52078 345.4868 352.02311 -410.52885 0 846200 -410.52955 -410.52955 -0.42501247 -3.6099208 -1.8840993 4.2189827 -410.52955 0 846300 -410.52955 -410.52955 0.14953406 -0.34211628 0.14128243 0.64943603 -410.52955 0 846400 -410.52955 -410.52955 0.14487587 0.63127796 -0.57992287 0.38327253 -410.52955 0 846500 -410.52955 -410.52955 -0.015186087 -0.011277624 -0.016419489 -0.017861148 -410.52955 0 846600 -410.52955 -410.52955 -2.0067305e-05 0.00069896314 -0.00045465129 -0.00030451377 -410.52955 0 846700 -410.52955 -410.52955 -5.9472952e-06 -6.4908771e-06 -6.0341631e-06 -5.3168453e-06 -410.52955 0 846800 -410.52955 -410.52955 7.8448578e-09 -1.0213838e-07 1.9100587e-07 -6.5332908e-08 -410.52955 0 846900 -410.52955 -410.52955 -1.5659818e-08 -8.4392322e-09 -2.8861427e-08 -9.6787935e-09 -410.52955 0 846971 -410.52955 -410.52955 3.1518193e-09 2.161582e-09 4.1298372e-09 3.1640386e-09 -410.52955 0 Loop time of 0.945352 on 1 procs for 862 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.528847353 -410.529550591 -410.529550591 Force two-norm initial, final = 0.540169 4.94643e-12 Force max component initial, final = 0.32283 3.53103e-12 Final line search alpha, max atom move = 1 3.53103e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7809 | 0.7809 | 0.7809 | 0.0 | 82.60 Neigh | 0.044658 | 0.044658 | 0.044658 | 0.0 | 4.72 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 2.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.09 Other | | 0.099 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846971 -410.49187 -410.49187 115.5177 -329.80933 299.38047 376.98195 -410.49187 0 847000 -410.49259 -410.49259 -25.337203 -36.096699 17.804731 -57.71964 -410.49259 0 847100 -410.49263 -410.49263 0.3979573 0.25137058 0.46794799 0.47455332 -410.49263 0 847200 -410.49263 -410.49263 0.78564675 0.87341058 0.67297378 0.8105559 -410.49263 0 847300 -410.49263 -410.49263 -3.3107599e-05 -6.118864e-05 -5.0455755e-05 1.2321598e-05 -410.49263 0 847400 -410.49263 -410.49263 -1.8638911e-08 -1.7845938e-08 -4.7763664e-08 9.6928675e-09 -410.49263 0 847432 -410.49263 -410.49263 -4.5466819e-09 -2.0888983e-08 6.5466852e-10 6.5942684e-09 -410.49263 0 Loop time of 0.354194 on 1 procs for 461 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491873481 -410.49263021 -410.49263021 Force two-norm initial, final = 0.509833 2.72513e-11 Force max component initial, final = 0.322395 1.78707e-11 Final line search alpha, max atom move = 1 1.78707e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28617 | 0.28617 | 0.28617 | 0.0 | 80.79 Neigh | 0.017855 | 0.017855 | 0.017855 | 0.0 | 5.04 Comm | 0.012306 | 0.012306 | 0.012306 | 0.0 | 3.47 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.14 Other | | 0.03729 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847432 -410.45748 -410.45748 109.23238 -265.60977 242.59467 350.71225 -410.45748 0 847500 -410.4581 -410.4581 0.32292446 5.9073037 -10.136923 5.1983926 -410.4581 0 847600 -410.45811 -410.45811 -0.60749018 4.0152266 -4.3791367 -1.4585604 -410.45811 0 847700 -410.45811 -410.45811 -1.4709347 -0.21262095 -1.2183724 -2.9818108 -410.45811 0 847800 -410.45811 -410.45811 -0.1733455 0.094403104 0.72636741 -1.340807 -410.45811 0 847900 -410.45811 -410.45811 -0.26066241 -0.26502475 -0.140616 -0.37634648 -410.45811 0 847920 -410.45811 -410.45811 -0.011795638 0.023235676 -0.065289161 0.0066665708 -410.45811 0 Loop time of 0.40923 on 1 procs for 488 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457477035 -410.458108263 -410.458108263 Force two-norm initial, final = 0.440306 6.14044e-05 Force max component initial, final = 0.299955 5.58376e-05 Final line search alpha, max atom move = 1 5.58376e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29012 | 0.29012 | 0.29012 | 0.0 | 70.89 Neigh | 0.02054 | 0.02054 | 0.02054 | 0.0 | 5.02 Comm | 0.035334 | 0.035334 | 0.035334 | 0.0 | 8.63 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.13 Other | | 0.06261 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847920 -410.42915 -410.42915 91.890538 -189.7141 179.29749 286.08823 -410.42915 0 848000 -410.42955 -410.42955 -5.7845978 6.7486944 -11.551104 -12.551384 -410.42955 0 848100 -410.42956 -410.42956 0.88856955 0.97168885 1.196258 0.49776183 -410.42956 0 848200 -410.42956 -410.42956 1.5716181 1.1413153 1.4719901 2.101549 -410.42956 0 848300 -410.42956 -410.42956 0.34826173 0.66469675 0.23777057 0.14231787 -410.42956 0 848400 -410.42956 -410.42956 0.15588111 -0.025338145 0.24027146 0.25271001 -410.42956 0 848500 -410.42956 -410.42956 0.12566834 0.12755054 -0.043994402 0.2934489 -410.42956 0 848600 -410.42956 -410.42956 0.048804437 0.00878103 -0.011186986 0.14881927 -410.42956 0 848700 -410.42956 -410.42956 -0.014278901 0.0096406572 -0.015407808 -0.037069552 -410.42956 0 848800 -410.42956 -410.42956 0.00024621302 7.2873331e-05 0.00039403604 0.00027172968 -410.42956 0 848900 -410.42956 -410.42956 -3.4607066e-07 -3.4737726e-07 -2.7897179e-07 -4.1186294e-07 -410.42956 0 849000 -410.42956 -410.42956 -1.9904592e-08 -2.666874e-08 -3.1620265e-08 -1.4247719e-09 -410.42956 0 849100 -410.42956 -410.42956 1.7854406e-09 3.8295596e-09 -2.6164176e-09 4.1431796e-09 -410.42956 0 849101 -410.42956 -410.42956 -6.8060199e-09 -5.0434237e-09 -1.0485634e-08 -4.8890026e-09 -410.42956 0 Loop time of 0.864828 on 1 procs for 1181 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429152515 -410.429560838 -410.429560838 Force two-norm initial, final = 0.340189 1.11007e-11 Force max component initial, final = 0.244704 8.9687e-12 Final line search alpha, max atom move = 1 8.9687e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73396 | 0.73396 | 0.73396 | 0.0 | 84.87 Neigh | 0.011948 | 0.011948 | 0.011948 | 0.0 | 1.38 Comm | 0.027519 | 0.027519 | 0.027519 | 0.0 | 3.18 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.14 Other | | 0.08999 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849101 -410.41073 -410.41073 148.59443 75.34887 129.69121 240.74322 -410.41073 0 849200 -410.41101 -410.41101 0.12768018 -0.94686869 1.0414695 0.2884397 -410.41101 0 849300 -410.41101 -410.41101 -0.62880386 -0.63482415 -0.099706014 -1.1518814 -410.41101 0 849400 -410.41101 -410.41101 -0.022477526 -0.067329727 0.099180254 -0.099283104 -410.41101 0 849500 -410.41101 -410.41101 -0.0020358124 0.013291506 0.006475619 -0.025874562 -410.41101 0 849600 -410.41101 -410.41101 -1.4282919e-06 -7.2542842e-06 -3.4886059e-06 6.4580145e-06 -410.41101 0 849700 -410.41101 -410.41101 2.6931619e-09 -5.2796271e-09 1.514611e-08 -1.7869973e-09 -410.41101 0 849800 -410.41101 -410.41101 6.4371049e-09 7.7564717e-09 5.2672985e-09 6.2875447e-09 -410.41101 0 849803 -410.41101 -410.41101 2.0694782e-10 7.7536491e-10 4.9678671e-10 -6.5130814e-10 -410.41101 0 Loop time of 0.601852 on 1 procs for 702 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410733519 -410.411010648 -410.411010648 Force two-norm initial, final = 0.251062 3.29682e-12 Force max component initial, final = 0.205932 8.4642e-13 Final line search alpha, max atom move = 1 8.4642e-13 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52126 | 0.52126 | 0.52126 | 0.0 | 86.61 Neigh | 0.0082054 | 0.0082054 | 0.0082054 | 0.0 | 1.36 Comm | 0.016748 | 0.016748 | 0.016748 | 0.0 | 2.78 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.12 Other | | 0.05476 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849803 -410.40345 -410.40345 25.249253 -50.846486 43.406832 83.187411 -410.40345 0 849900 -410.40348 -410.40348 0.34093686 0.78058153 0.043301948 0.19892711 -410.40348 0 850000 -410.40348 -410.40348 0.72876195 0.036398853 0.17291334 1.9769737 -410.40348 0 850100 -410.40348 -410.40348 0.31009025 0.42562236 0.3832831 0.1213653 -410.40348 0 850200 -410.40348 -410.40348 0.36478426 0.53839885 0.030281826 0.5256721 -410.40348 0 850300 -410.40348 -410.40348 0.00037111532 0.0012348599 -0.00088499243 0.00076347846 -410.40348 0 850400 -410.40348 -410.40348 -1.0962951e-06 -6.155846e-06 -8.43597e-06 1.1302931e-05 -410.40348 0 850500 -410.40348 -410.40348 -8.0252272e-07 -2.7966663e-06 6.8011795e-07 -2.9101979e-07 -410.40348 0 850600 -410.40348 -410.40348 1.980934e-09 -2.2048495e-09 4.9376781e-10 7.6538836e-09 -410.40348 0 850669 -410.40348 -410.40348 -1.5207175e-08 -1.9037881e-08 -1.1320396e-08 -1.5263247e-08 -410.40348 0 Loop time of 0.961397 on 1 procs for 866 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403450009 -410.403483172 -410.403483172 Force two-norm initial, final = 0.0936834 2.30899e-11 Force max component initial, final = 0.0711667 1.62878e-11 Final line search alpha, max atom move = 1 1.62878e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85119 | 0.85119 | 0.85119 | 0.0 | 88.54 Neigh | 0.0026476 | 0.0026476 | 0.0026476 | 0.0 | 0.28 Comm | 0.031395 | 0.031395 | 0.031395 | 0.0 | 3.27 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.09 Other | | 0.07516 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850669 -410.40545 -410.40545 -3.8518734 36.65599 -23.668602 -24.543008 -410.40545 0 850700 -410.40546 -410.40546 2.4314507 2.1089315 2.7075792 2.4778413 -410.40546 0 850800 -410.40546 -410.40546 0.034159092 0.02165743 -0.32689864 0.40771849 -410.40546 0 850900 -410.40546 -410.40546 -0.2624933 -0.12180291 -0.45458209 -0.21109488 -410.40546 0 851000 -410.40546 -410.40546 0.38033444 0.49726653 0.49288916 0.15084764 -410.40546 0 851100 -410.40546 -410.40546 0.00087293111 -0.0004346084 0.001258268 0.0017951337 -410.40546 0 851200 -410.40546 -410.40546 0.00012930291 0.00010796948 0.00012074902 0.00015919022 -410.40546 0 851296 -410.40546 -410.40546 6.9562356e-08 -3.6226476e-07 1.8143866e-07 3.8951316e-07 -410.40546 0 Loop time of 0.439341 on 1 procs for 627 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405450845 -410.405462229 -410.405462229 Force two-norm initial, final = 0.0450399 1.0493e-09 Force max component initial, final = 0.0313598 3.33238e-10 Final line search alpha, max atom move = 1 3.33238e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3332 | 0.3332 | 0.3332 | 0.0 | 75.84 Neigh | 0.002691 | 0.002691 | 0.002691 | 0.0 | 0.61 Comm | 0.032816 | 0.032816 | 0.032816 | 0.0 | 7.47 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.12 Other | | 0.07002 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851296 -410.41772 -410.41772 -103.48844 -39.80247 -103.17162 -167.49123 -410.41772 0 851300 -410.4178 -410.4178 -153.69788 -315.92244 9.0904113 -154.26162 -410.4178 0 851400 -410.41794 -410.41794 -2.7514615 -4.6349624 -1.5800465 -2.0393756 -410.41794 0 851500 -410.41794 -410.41794 0.99297812 2.0813861 1.1923469 -0.29479867 -410.41794 0 851600 -410.41794 -410.41794 -0.020687829 -0.4504 -0.0056563447 0.39399286 -410.41794 0 851700 -410.41794 -410.41794 -0.026380342 -0.098291248 0.0025418343 0.016608387 -410.41794 0 851800 -410.41794 -410.41794 0.0047392058 0.015408648 -0.00080812521 -0.00038290529 -410.41794 0 851900 -410.41794 -410.41794 0.0009910176 -0.0025319511 0.0031794931 0.0023255109 -410.41794 0 852000 -410.41794 -410.41794 4.8140208e-07 -5.1296031e-05 5.2473065e-05 2.6717181e-07 -410.41794 0 852084 -410.41794 -410.41794 1.5977147e-07 8.7498121e-08 -4.1812762e-08 4.3362905e-07 -410.41794 0 Loop time of 0.601597 on 1 procs for 788 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417717297 -410.417944155 -410.417944155 Force two-norm initial, final = 0.179623 4.09759e-10 Force max component initial, final = 0.143291 3.70973e-10 Final line search alpha, max atom move = 1 3.70973e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48544 | 0.48544 | 0.48544 | 0.0 | 80.69 Neigh | 0.041222 | 0.041222 | 0.041222 | 0.0 | 6.85 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 2.97 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.13 Other | | 0.05613 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852084 -410.44108 -410.44108 -86.777277 125.87309 -157.13009 -229.07483 -410.44108 0 852100 -410.44138 -410.44138 -10.475824 -18.54803 -12.948214 0.068773605 -410.44138 0 852200 -410.44148 -410.44148 -2.4351441 -6.281354 -1.4123909 0.38831273 -410.44148 0 852300 -410.44148 -410.44148 -1.0824105 -2.9543898 -0.70050062 0.40765884 -410.44148 0 852400 -410.44148 -410.44148 -0.50726375 0.099570132 -0.61206773 -1.0092936 -410.44148 0 852500 -410.44149 -410.44149 0.28322495 0.29877467 0.3922781 0.15862208 -410.44149 0 852600 -410.44149 -410.44149 0.037640917 0.027540377 0.041303676 0.044078698 -410.44149 0 852700 -410.44149 -410.44149 0.0002490142 0.00013540086 0.00028647849 0.00032516326 -410.44149 0 852800 -410.44149 -410.44149 -1.362846e-07 -1.4771566e-07 -9.9740276e-08 -1.6139787e-07 -410.44149 0 852841 -410.44149 -410.44149 -1.3391852e-07 1.2811979e-06 5.4304145e-07 -2.2259949e-06 -410.44149 0 Loop time of 0.481234 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441080018 -410.441485073 -410.441485073 Force two-norm initial, final = 0.270405 2.25199e-09 Force max component initial, final = 0.195954 1.90425e-09 Final line search alpha, max atom move = 1 1.90425e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39403 | 0.39403 | 0.39403 | 0.0 | 81.88 Neigh | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.96 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 3.52 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.15 Other | | 0.05034 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852841 -410.47109 -410.47109 -81.926142 246.87592 -212.82053 -279.83382 -410.47109 0 852900 -410.47175 -410.47175 -1.6620946 -2.6364992 -0.46300177 -1.8867828 -410.47175 0 853000 -410.47178 -410.47178 -1.8884813 -0.42884166 -4.9024226 -0.33417971 -410.47178 0 853100 -410.47178 -410.47178 -0.066183488 0.4805961 -0.43650322 -0.24264335 -410.47178 0 853200 -410.47178 -410.47178 0.0029794102 -0.0032927041 0.00085914623 0.011371788 -410.47178 0 853300 -410.47178 -410.47178 -0.00070399081 0.0018321384 -0.00021055493 -0.0037335559 -410.47178 0 853400 -410.47178 -410.47178 -5.8979216e-05 -5.5789013e-05 -2.637471e-05 -9.4773925e-05 -410.47178 0 853500 -410.47178 -410.47178 -5.7397382e-08 6.9514463e-09 -1.6733836e-08 -1.6240976e-07 -410.47178 0 853507 -410.47178 -410.47178 2.3332634e-07 1.4284222e-08 4.071749e-07 2.7851989e-07 -410.47178 0 Loop time of 0.467265 on 1 procs for 666 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471086385 -410.471777495 -410.471777495 Force two-norm initial, final = 0.377595 4.30416e-10 Force max component initial, final = 0.239349 3.48276e-10 Final line search alpha, max atom move = 1 3.48276e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37592 | 0.37592 | 0.37592 | 0.0 | 80.45 Neigh | 0.013216 | 0.013216 | 0.013216 | 0.0 | 2.83 Comm | 0.033635 | 0.033635 | 0.033635 | 0.0 | 7.20 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.13 Other | | 0.04376 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853507 -410.50444 -410.50444 -129.90646 309.98266 -301.69032 -398.01171 -410.50444 0 853600 -410.50531 -410.50531 3.1050247 4.987444 4.5553097 -0.22767966 -410.50531 0 853700 -410.50531 -410.50531 2.2366022 3.1805276 0.83110498 2.6981741 -410.50531 0 853800 -410.50531 -410.50531 0.033822107 0.1254957 -0.13853129 0.1145019 -410.50531 0 853900 -410.50531 -410.50531 0.0010457515 -0.067524634 0.084989589 -0.0143277 -410.50531 0 854000 -410.50531 -410.50531 -3.0606189e-05 0.00057498716 -0.00033043954 -0.00033636619 -410.50531 0 854100 -410.50531 -410.50531 -4.5724789e-06 -4.6008909e-06 -4.6164341e-06 -4.5001117e-06 -410.50531 0 854200 -410.50531 -410.50531 -8.7723225e-10 -2.695012e-07 2.15372e-07 5.1497501e-08 -410.50531 0 854300 -410.50531 -410.50531 2.343619e-09 7.9172989e-09 2.4572402e-10 -1.1321659e-09 -410.50531 0 854400 -410.50531 -410.50531 -4.7404662e-09 -7.1490411e-09 4.9817395e-09 -1.2054097e-08 -410.50531 0 854469 -410.50531 -410.50531 -1.6211094e-09 -3.3029161e-09 -3.8101058e-09 2.2496938e-09 -410.50531 0 Loop time of 0.771008 on 1 procs for 962 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504439371 -410.505311407 -410.505311407 Force two-norm initial, final = 0.513196 4.81942e-12 Force max component initial, final = 0.340395 3.25878e-12 Final line search alpha, max atom move = 1 3.25878e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60963 | 0.60963 | 0.60963 | 0.0 | 79.07 Neigh | 0.038861 | 0.038861 | 0.038861 | 0.0 | 5.04 Comm | 0.052562 | 0.052562 | 0.052562 | 0.0 | 6.82 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.11 Other | | 0.069 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854469 -410.53644 -410.53644 -90.445137 360.50781 -322.32863 -309.51459 -410.53644 0 854500 -410.53703 -410.53703 -34.728586 -23.515201 -28.625433 -52.045123 -410.53703 0 854600 -410.53708 -410.53708 0.92433322 2.01423 0.44294609 0.31582356 -410.53708 0 854700 -410.53708 -410.53708 0.56152187 0.47607253 1.1799066 0.028586515 -410.53708 0 854800 -410.53708 -410.53708 0.74131406 0.77427868 0.18891239 1.2607511 -410.53708 0 854900 -410.53708 -410.53708 0.0034099986 -0.0437914 -0.022105086 0.076126481 -410.53708 0 855000 -410.53708 -410.53708 0.00036778687 0.0002971764 0.00044930622 0.000356878 -410.53708 0 855100 -410.53708 -410.53708 6.3094013e-06 -4.5047136e-07 1.0455253e-05 8.9234218e-06 -410.53708 0 855200 -410.53708 -410.53708 -4.8857836e-10 2.2268686e-09 -6.1024338e-08 5.7331735e-08 -410.53708 0 855300 -410.53708 -410.53708 1.2622589e-08 2.3716378e-08 1.5549421e-08 -1.3980332e-09 -410.53708 0 855376 -410.53708 -410.53708 -3.693779e-09 -2.1117761e-09 -2.8358046e-09 -6.1337562e-09 -410.53708 0 Loop time of 0.560369 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536435276 -410.537078 -410.537078 Force two-norm initial, final = 0.499978 6.18071e-12 Force max component initial, final = 0.308288 5.24576e-12 Final line search alpha, max atom move = 1 5.24576e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46245 | 0.46245 | 0.46245 | 0.0 | 82.53 Neigh | 0.017739 | 0.017739 | 0.017739 | 0.0 | 3.17 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 3.50 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.15 Other | | 0.05959 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855376 -410.56178 -410.56178 -158.67068 332.24886 -375.59689 -432.66401 -410.56178 0 855400 -410.5625 -410.5625 20.879822 -23.814954 63.287831 23.166588 -410.5625 0 855500 -410.56259 -410.56259 3.7473854 3.6075447 4.0489292 3.5856822 -410.56259 0 855600 -410.5626 -410.5626 1.3678221 1.094559 2.7705658 0.23834138 -410.5626 0 855700 -410.5626 -410.5626 1.4376339 0.65784418 2.1744248 1.4806328 -410.5626 0 855800 -410.5626 -410.5626 -0.010551029 -0.025937207 -0.052937756 0.047221876 -410.5626 0 855900 -410.5626 -410.5626 0.0037060593 -0.00034407782 0.0067011817 0.0047610739 -410.5626 0 856000 -410.5626 -410.5626 -0.00024463174 1.0854322e-05 -0.00092052694 0.00017577739 -410.5626 0 856100 -410.5626 -410.5626 8.2872704e-09 -1.7787601e-06 -1.4609067e-06 3.2645287e-06 -410.5626 0 856200 -410.5626 -410.5626 1.7749797e-09 1.1514379e-08 -1.3926834e-09 -4.7967563e-09 -410.5626 0 856300 -410.5626 -410.5626 6.4672522e-09 3.6259014e-09 9.4198107e-09 6.3560444e-09 -410.5626 0 856323 -410.5626 -410.5626 8.4382238e-09 1.0700099e-08 5.5552243e-09 9.0593485e-09 -410.5626 0 Loop time of 0.567331 on 1 procs for 947 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.561776916 -410.562596519 -410.562596519 Force two-norm initial, final = 0.573558 1.29609e-11 Force max component initial, final = 0.369966 9.14535e-12 Final line search alpha, max atom move = 1 9.14535e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47315 | 0.47315 | 0.47315 | 0.0 | 83.40 Neigh | 0.014575 | 0.014575 | 0.014575 | 0.0 | 2.57 Comm | 0.01933 | 0.01933 | 0.01933 | 0.0 | 3.41 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.14 Other | | 0.0593 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856323 -410.57548 -410.57548 -125.37649 339.8317 -399.33887 -316.62229 -410.57548 0 856400 -410.57597 -410.57597 3.1479408 -2.4648808 0.99264079 10.916062 -410.57597 0 856500 -410.57599 -410.57599 0.85619499 9.1633156 -5.0519586 -1.542772 -410.57599 0 856600 -410.57599 -410.57599 -1.3251772 0.16099038 -1.9696024 -2.1669195 -410.57599 0 856700 -410.57599 -410.57599 0.16565556 0.1936689 0.2166768 0.086620979 -410.57599 0 856800 -410.57599 -410.57599 -0.0012433214 -0.0014080891 -0.00072342604 -0.001598449 -410.57599 0 856900 -410.57599 -410.57599 2.2114733e-06 -6.7233155e-06 1.0383408e-05 2.9743271e-06 -410.57599 0 856918 -410.57599 -410.57599 7.9762168e-05 7.2132983e-05 2.818081e-05 0.00013897271 -410.57599 0 Loop time of 0.362638 on 1 procs for 595 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.57547983 -410.575992945 -410.575992945 Force two-norm initial, final = 0.527284 1.36256e-07 Force max component initial, final = 0.34143 1.18828e-07 Final line search alpha, max atom move = 1 1.18828e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29432 | 0.29432 | 0.29432 | 0.0 | 81.16 Neigh | 0.019335 | 0.019335 | 0.019335 | 0.0 | 5.33 Comm | 0.012737 | 0.012737 | 0.012737 | 0.0 | 3.51 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.14 Other | | 0.03565 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856918 -410.56987 -410.56987 34.63598 390.07834 -382.86016 96.689763 -410.56987 0 857000 -410.57009 -410.57009 2.7874539 -2.2897807 -2.9530016 13.605144 -410.57009 0 857100 -410.5701 -410.5701 0.80610703 0.93228392 -0.041645801 1.527683 -410.5701 0 857200 -410.5701 -410.5701 -0.91486908 -1.1048538 -0.43809804 -1.2016554 -410.5701 0 857300 -410.5701 -410.5701 -1.8775279 -1.4082989 -2.5189856 -1.705299 -410.5701 0 857400 -410.5701 -410.5701 0.016515997 0.11569644 0.060801166 -0.12694962 -410.5701 0 857500 -410.5701 -410.5701 -0.0039138439 -0.0083677237 -0.0066262361 0.003252428 -410.5701 0 857600 -410.5701 -410.5701 0.0020185644 0.0021980862 0.0030404101 0.00081719682 -410.5701 0 857700 -410.5701 -410.5701 -9.8307101e-07 1.8936629e-05 -1.7720906e-05 -4.1649366e-06 -410.5701 0 857800 -410.5701 -410.5701 -1.4291403e-08 8.5517594e-09 -2.5244939e-08 -2.618103e-08 -410.5701 0 857875 -410.5701 -410.5701 -1.6111682e-08 -1.0293375e-09 -1.9039095e-08 -2.8266614e-08 -410.5701 0 Loop time of 0.582444 on 1 procs for 957 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569868653 -410.570099876 -410.570099876 Force two-norm initial, final = 0.475444 3.29041e-11 Force max component initial, final = 0.333482 2.41647e-11 Final line search alpha, max atom move = 1 2.41647e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48929 | 0.48929 | 0.48929 | 0.0 | 84.01 Neigh | 0.010044 | 0.010044 | 0.010044 | 0.0 | 1.72 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 3.41 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.15 Other | | 0.06225 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857875 -410.54067 -410.54067 131.36145 355.64461 -356.54396 394.98371 -410.54067 0 857900 -410.54143 -410.54143 -65.869895 -39.480747 -111.41302 -46.715915 -410.54143 0 858000 -410.54155 -410.54155 10.726582 6.3155053 16.874626 8.9896155 -410.54155 0 858100 -410.54155 -410.54155 1.6981423 6.2385166 4.0656387 -5.2097285 -410.54155 0 858200 -410.54155 -410.54155 -1.0384782 1.3154796 -1.4570252 -2.9738889 -410.54155 0 858300 -410.54155 -410.54155 0.023521418 0.020413552 0.021433503 0.028717199 -410.54155 0 858400 -410.54155 -410.54155 0.00026461379 0.00037426489 0.00022900331 0.00019057317 -410.54155 0 858500 -410.54155 -410.54155 2.6498597e-05 2.8875463e-05 3.6410688e-05 1.4209639e-05 -410.54155 0 858585 -410.54155 -410.54155 1.1539189e-08 2.9657814e-07 -2.4655076e-07 -1.5409806e-08 -410.54155 0 Loop time of 0.439758 on 1 procs for 710 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540674399 -410.541549945 -410.541549945 Force two-norm initial, final = 0.556183 3.3823e-10 Force max component initial, final = 0.337689 2.5353e-10 Final line search alpha, max atom move = 1 2.5353e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36285 | 0.36285 | 0.36285 | 0.0 | 82.51 Neigh | 0.013825 | 0.013825 | 0.013825 | 0.0 | 3.14 Comm | 0.015674 | 0.015674 | 0.015674 | 0.0 | 3.56 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.15 Other | | 0.04662 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858585 -410.48728 -410.48728 204.21921 274.29015 -315.1974 653.56488 -410.48728 0 858600 -410.48898 -410.48898 148.16197 243.82763 112.87199 87.786283 -410.48898 0 858700 -410.48927 -410.48927 -0.033559668 0.52250421 0.14149755 -0.76468077 -410.48927 0 858800 -410.48927 -410.48927 -1.8456752 -1.8192311 -1.3432295 -2.374565 -410.48927 0 858900 -410.48927 -410.48927 -0.33348794 -0.49573518 -0.18993899 -0.31478965 -410.48927 0 859000 -410.48927 -410.48927 -0.017885498 -0.015045261 -0.018910013 -0.019701221 -410.48927 0 859100 -410.48927 -410.48927 6.2885549e-06 -1.6137799e-05 -2.9061121e-05 6.4064585e-05 -410.48927 0 859200 -410.48927 -410.48927 3.4207454e-06 3.0292676e-06 3.7953439e-06 3.4376246e-06 -410.48927 0 859300 -410.48927 -410.48927 1.9089698e-08 6.0549416e-08 -5.5084316e-08 5.1803993e-08 -410.48927 0 859400 -410.48927 -410.48927 1.6635974e-10 -7.6218252e-10 -1.2321807e-09 2.4934424e-09 -410.48927 0 859478 -410.48927 -410.48927 -4.0938961e-09 -7.8649961e-09 -7.3740324e-09 2.95734e-09 -410.48927 0 Loop time of 0.656584 on 1 procs for 893 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487278432 -410.489267298 -410.489267298 Force two-norm initial, final = 0.685098 9.63355e-12 Force max component initial, final = 0.558832 6.72519e-12 Final line search alpha, max atom move = 1 6.72519e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54444 | 0.54444 | 0.54444 | 0.0 | 82.92 Neigh | 0.013552 | 0.013552 | 0.013552 | 0.0 | 2.06 Comm | 0.020608 | 0.020608 | 0.020608 | 0.0 | 3.14 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.13 Other | | 0.07697 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859478 -410.41005 -410.41005 227.2376 148.06226 -275.79722 809.44777 -410.41005 0 859500 -410.41345 -410.41345 20.733031 0.17134923 7.6337292 54.394013 -410.41345 0 859600 -410.41379 -410.41379 -49.140172 -33.124004 -72.698994 -41.597517 -410.41379 0 859700 -410.4138 -410.4138 -1.1058839 -3.2330666 -0.96271291 0.87812796 -410.4138 0 859800 -410.4138 -410.4138 0.12604121 -0.19951932 0.29952719 0.27811575 -410.4138 0 859900 -410.4138 -410.4138 -0.14084529 -0.11080046 -0.062303205 -0.2494322 -410.4138 0 860000 -410.4138 -410.4138 -0.00010105668 -0.00070867144 -0.00047348993 0.00087899132 -410.4138 0 860038 -410.4138 -410.4138 -0.0019576302 -0.0016414022 -0.0022141659 -0.0020173226 -410.4138 0 Loop time of 0.428687 on 1 procs for 560 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410045997 -410.413803283 -410.413803283 Force two-norm initial, final = 0.779056 2.92282e-06 Force max component initial, final = 0.692222 1.89427e-06 Final line search alpha, max atom move = 1 1.89427e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34605 | 0.34605 | 0.34605 | 0.0 | 80.72 Neigh | 0.026406 | 0.026406 | 0.026406 | 0.0 | 6.16 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 3.40 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.13 Other | | 0.04102 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860038 -410.31489 -410.31489 351.58709 53.500074 -168.25131 1169.5125 -410.31489 0 860100 -410.32107 -410.32107 -17.594122 -14.159049 -15.257312 -23.366005 -410.32107 0 860200 -410.32121 -410.32121 -2.1152909 4.3893294 -4.401636 -6.333566 -410.32121 0 860300 -410.32122 -410.32122 -0.46127078 -0.45781409 0.29143547 -1.2174337 -410.32122 0 860400 -410.32122 -410.32122 -0.12829497 -0.20953947 -0.095961708 -0.079383752 -410.32122 0 860500 -410.32122 -410.32122 0.021074906 0.083214677 -0.054580874 0.034590915 -410.32122 0 860600 -410.32122 -410.32122 0.012388362 0.0041176766 0.020892039 0.01215537 -410.32122 0 860700 -410.32122 -410.32122 0.00090516018 0.0023188842 -0.0012767053 0.0016733016 -410.32122 0 860800 -410.32122 -410.32122 6.7779317e-08 2.160101e-07 -9.5327539e-08 8.2655395e-08 -410.32122 0 860802 -410.32122 -410.32122 5.2296644e-07 -2.5710348e-06 -1.4626783e-06 5.6026124e-06 -410.32122 0 Loop time of 0.526068 on 1 procs for 764 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31489022 -410.321224855 -410.321224855 Force two-norm initial, final = 1.0568 5.46415e-09 Force max component initial, final = 1.00034 4.7908e-09 Final line search alpha, max atom move = 1 4.7908e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41801 | 0.41801 | 0.41801 | 0.0 | 79.46 Neigh | 0.032586 | 0.032586 | 0.032586 | 0.0 | 6.19 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 3.72 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.14 Other | | 0.05503 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860802 -410.21153 -410.21153 331.24434 -31.945807 -159.27727 1184.9561 -410.21153 0 860900 -410.21807 -410.21807 1.3889483 4.4333713 0.76690979 -1.0334361 -410.21807 0 861000 -410.21808 -410.21808 0.93452208 1.7736942 -0.088035881 1.1179079 -410.21808 0 861100 -410.21808 -410.21808 -0.6334059 0.12770829 -0.9973822 -1.0305438 -410.21808 0 861200 -410.21808 -410.21808 1.1003218 1.0971986 1.2273075 0.9764592 -410.21808 0 861300 -410.21808 -410.21808 -0.21456548 0.24806508 -0.72677354 -0.16498797 -410.21808 0 861400 -410.21808 -410.21808 -0.028989911 -0.05564067 0.022676449 -0.054005512 -410.21808 0 861435 -410.21808 -410.21808 0.0056904351 0.0022148174 -0.01209528 0.026951767 -410.21808 0 Loop time of 0.436668 on 1 procs for 633 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211526974 -410.218079833 -410.218079833 Force two-norm initial, final = 1.07569 3.34724e-05 Force max component initial, final = 1.01389 2.30548e-05 Final line search alpha, max atom move = 1 2.30548e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35097 | 0.35097 | 0.35097 | 0.0 | 80.38 Neigh | 0.024312 | 0.024312 | 0.024312 | 0.0 | 5.57 Comm | 0.015554 | 0.015554 | 0.015554 | 0.0 | 3.56 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.14 Other | | 0.04512 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861435 -410.10294 -410.10294 354.32281 -98.256503 -111.31637 1272.5413 -410.10294 0 861500 -410.11011 -410.11011 14.199619 15.410249 15.417031 11.771576 -410.11011 0 861600 -410.11021 -410.11021 -4.8133908 -0.68509057 -6.5827568 -7.1723251 -410.11021 0 861700 -410.11022 -410.11022 -0.29408594 0.15133631 -1.3838858 0.35029171 -410.11022 0 861800 -410.11022 -410.11022 0.0052614476 -0.030024104 -0.013921391 0.059729838 -410.11022 0 861900 -410.11022 -410.11022 6.433197e-06 -6.1265474e-05 -0.00015433377 0.00023489884 -410.11022 0 862000 -410.11022 -410.11022 8.6333344e-08 -4.0517293e-07 2.9222893e-07 3.7194404e-07 -410.11022 0 862008 -410.11022 -410.11022 5.9335098e-10 6.2632899e-09 -7.6542945e-09 3.1710575e-09 -410.11022 0 Loop time of 0.486008 on 1 procs for 573 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.102940958 -410.110216207 -410.110216207 Force two-norm initial, final = 1.15103 2.73931e-11 Force max component initial, final = 1.08912 6.55329e-12 Final line search alpha, max atom move = 1 6.55329e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39422 | 0.39422 | 0.39422 | 0.0 | 81.11 Neigh | 0.028904 | 0.028904 | 0.028904 | 0.0 | 5.95 Comm | 0.015942 | 0.015942 | 0.015942 | 0.0 | 3.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.04619 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862008 -409.99756 -409.99756 412.04474 -56.314026 -29.005265 1321.4535 -409.99756 0 862100 -410.00527 -410.00527 -2.6276148 -3.1720556 -5.4158447 0.70505585 -410.00527 0 862200 -410.00528 -410.00528 -0.38789114 -0.77627546 -0.53676336 0.1493654 -410.00528 0 862300 -410.00528 -410.00528 -0.022246005 0.0045283723 -0.045667874 -0.025598513 -410.00528 0 862400 -410.00528 -410.00528 -0.00067525965 -0.00042235812 -0.0015284217 -7.4999159e-05 -410.00528 0 862500 -410.00528 -410.00528 -2.3883183e-06 1.8913228e-06 2.5168574e-07 -9.3079635e-06 -410.00528 0 862600 -410.00528 -410.00528 -4.107575e-09 -2.900175e-09 -6.1432558e-09 -3.2792942e-09 -410.00528 0 862647 -410.00528 -410.00528 7.9629194e-09 5.0281065e-09 8.2328513e-09 1.0627801e-08 -410.00528 0 Loop time of 0.538618 on 1 procs for 639 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.997556569 -410.005284649 -410.005284649 Force two-norm initial, final = 1.18778 1.29906e-11 Force max component initial, final = 1.13133 9.09731e-12 Final line search alpha, max atom move = 1 9.09731e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4267 | 0.4267 | 0.4267 | 0.0 | 79.22 Neigh | 0.028447 | 0.028447 | 0.028447 | 0.0 | 5.28 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 3.32 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.13 Other | | 0.06478 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862647 -409.9007 -409.9007 333.31938 -182.09938 -50.687947 1232.7455 -409.9007 0 862700 -409.90707 -409.90707 -16.606793 8.3274785 -54.419225 -3.7286333 -409.90707 0 862800 -409.90723 -409.90723 0.091155389 0.42772497 0.55982319 -0.71408199 -409.90723 0 862900 -409.90723 -409.90723 0.002282118 -1.2383373 -0.42143679 1.6666204 -409.90723 0 863000 -409.90723 -409.90723 -0.053870702 0.11582742 0.53448747 -0.811927 -409.90723 0 863098 -409.90723 -409.90723 0.0011682126 0.0010236906 0.0028986648 -0.00041771745 -409.90723 0 Loop time of 0.335683 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900703527 -409.907227265 -409.907227265 Force two-norm initial, final = 1.11748 3.30254e-06 Force max component initial, final = 1.05579 2.48331e-06 Final line search alpha, max atom move = 1 2.48331e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2568 | 0.2568 | 0.2568 | 0.0 | 76.50 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 9.30 Comm | 0.0126 | 0.0126 | 0.0126 | 0.0 | 3.75 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.14 Other | | 0.03451 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863098 -409.9073 -409.9073 -0.24041582 -0.032071736 0.23375815 -0.92293387 -409.9073 0 863100 -409.9073 -409.9073 -0.068266032 -0.12823365 -0.12994615 0.053381699 -409.9073 0 863200 -409.9073 -409.9073 -0.00022068383 -0.00017242351 0.00028278736 -0.00077241534 -409.9073 0 863300 -409.9073 -409.9073 -2.7245748e-06 2.691037e-06 -1.7614369e-05 6.7496077e-06 -409.9073 0 863400 -409.9073 -409.9073 -1.0604086e-07 -1.2371746e-06 3.4293177e-07 5.7612027e-07 -409.9073 0 863467 -409.9073 -409.9073 -6.5045095e-08 -9.2494933e-09 -1.267688e-07 -5.9116994e-08 -409.9073 0 Loop time of 0.272909 on 1 procs for 369 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90730188 -409.907301884 -409.907301884 Force two-norm initial, final = 0.000851759 1.20879e-10 Force max component initial, final = 0.000790701 1.08606e-10 Final line search alpha, max atom move = 1 1.08606e-10 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21371 | 0.21371 | 0.21371 | 0.0 | 78.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0309 | 0.0309 | 0.0309 | 0.0 | 11.32 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.13 Other | | 0.02786 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863467 -409.81203 -409.81203 309.76075 -186.86559 -27.357684 1143.5055 -409.81203 0 863500 -409.81727 -409.81727 5.4093983 3.7664388 -7.5036761 19.965432 -409.81727 0 863600 -409.81756 -409.81756 0.77833465 2.1810435 0.19376449 -0.039804014 -409.81756 0 863700 -409.81756 -409.81756 1.17371 1.0512913 -0.61366851 3.0835073 -409.81756 0 863800 -409.81756 -409.81756 1.7601098 2.8313184 1.3936631 1.0553479 -409.81756 0 863900 -409.81757 -409.81757 0.28686568 0.056252913 0.40668238 0.39766174 -409.81757 0 864000 -409.81757 -409.81757 0.20401663 -0.055843546 0.55250377 0.11538966 -409.81757 0 864100 -409.81757 -409.81757 0.062369751 -0.014308367 0.11655205 0.084865566 -409.81757 0 864200 -409.81757 -409.81757 0.00436208 0.015962725 -0.0048446679 0.0019681834 -409.81757 0 864300 -409.81757 -409.81757 8.1513742e-06 -2.0217054e-05 -3.1568645e-05 7.6239821e-05 -409.81757 0 864400 -409.81757 -409.81757 9.5556788e-08 -1.2204054e-07 2.9563186e-07 1.1307905e-07 -409.81757 0 864500 -409.81757 -409.81757 -1.2317203e-08 -6.5471796e-08 -7.1693926e-09 3.5689579e-08 -409.81757 0 864600 -409.81757 -409.81757 1.3382121e-08 7.0798636e-09 1.1053017e-10 3.295597e-08 -409.81757 0 864625 -409.81757 -409.81757 -1.5361306e-09 -5.9370695e-10 -1.124556e-09 -2.8901288e-09 -409.81757 0 Loop time of 0.840895 on 1 procs for 1158 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.812034743 -409.817566051 -409.817566051 Force two-norm initial, final = 1.03746 3.61441e-12 Force max component initial, final = 0.97967 2.47564e-12 Final line search alpha, max atom move = 1 2.47564e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69464 | 0.69464 | 0.69464 | 0.0 | 82.61 Neigh | 0.020309 | 0.020309 | 0.020309 | 0.0 | 2.42 Comm | 0.029294 | 0.029294 | 0.029294 | 0.0 | 3.48 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.15 Other | | 0.09519 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864625 -409.73393 -409.73393 277.24074 -177.14626 -11.111299 1019.9798 -409.73393 0 864700 -409.73825 -409.73825 -0.64235453 -5.1828643 1.1274054 2.1283954 -409.73825 0 864800 -409.73829 -409.73829 0.54539579 0.67198368 0.29146693 0.67273676 -409.73829 0 864900 -409.73829 -409.73829 0.33378885 0.44491292 0.3856559 0.17079772 -409.73829 0 865000 -409.73829 -409.73829 0.97599612 1.1192072 0.6228039 1.1859772 -409.73829 0 865100 -409.73829 -409.73829 0.18878617 0.26336786 0.13813922 0.16485145 -409.73829 0 865200 -409.73829 -409.73829 0.012211985 0.0097168057 0.044648485 -0.017729336 -409.73829 0 865300 -409.73829 -409.73829 0.0017245282 0.0022058087 -0.0010570858 0.0040248618 -409.73829 0 865400 -409.73829 -409.73829 1.4706086e-06 1.5747856e-06 1.4756808e-06 1.3613593e-06 -409.73829 0 865500 -409.73829 -409.73829 1.8317519e-09 7.5587518e-09 9.9407847e-09 -1.2004281e-08 -409.73829 0 865512 -409.73829 -409.73829 -2.4515376e-10 -9.2145199e-09 8.8604028e-09 -3.8134419e-10 -409.73829 0 Loop time of 0.681629 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.733926201 -409.73828925 -409.73828925 Force two-norm initial, final = 0.925983 1.67729e-11 Force max component initial, final = 0.874109 7.90025e-12 Final line search alpha, max atom move = 1 7.90025e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55163 | 0.55163 | 0.55163 | 0.0 | 80.93 Neigh | 0.026717 | 0.026717 | 0.026717 | 0.0 | 3.92 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 3.62 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.15 Other | | 0.07737 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865512 -409.66757 -409.66757 238.63519 -156.71682 -0.46351441 873.0859 -409.66757 0 865600 -409.67074 -409.67074 12.98955 13.405672 13.111366 12.451611 -409.67074 0 865700 -409.67076 -409.67076 3.4746187 2.7194786 3.3056479 4.3987294 -409.67076 0 865800 -409.67076 -409.67076 0.83018955 0.85952956 -0.52137302 2.1524121 -409.67076 0 865900 -409.67076 -409.67076 0.30331249 0.70689453 -0.51608666 0.71912961 -409.67076 0 866000 -409.67076 -409.67076 0.047736986 0.12410157 0.08680389 -0.067694506 -409.67076 0 866055 -409.67076 -409.67076 -0.018235754 -0.026239794 -0.018729181 -0.0097382883 -409.67076 0 Loop time of 0.41694 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.667573668 -409.670760517 -409.670760517 Force two-norm initial, final = 0.792878 3.19365e-05 Force max component initial, final = 0.748434 2.25021e-05 Final line search alpha, max atom move = 1 2.25021e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32934 | 0.32934 | 0.32934 | 0.0 | 78.99 Neigh | 0.025074 | 0.025074 | 0.025074 | 0.0 | 6.01 Comm | 0.015575 | 0.015575 | 0.015575 | 0.0 | 3.74 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.14 Other | | 0.04626 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866055 -409.61355 -409.61355 196.16722 -128.87768 5.9134487 711.46589 -409.61355 0 866100 -409.61558 -409.61558 3.410928 -0.94727115 -3.7504992 14.930554 -409.61558 0 866200 -409.61567 -409.61567 2.9064751 3.6115142 2.4743264 2.6335846 -409.61567 0 866300 -409.61567 -409.61567 0.9256734 0.95001903 0.76279928 1.0642019 -409.61567 0 866400 -409.61567 -409.61567 -0.71298397 -0.22077432 -0.66242121 -1.2557564 -409.61567 0 866500 -409.61567 -409.61567 -0.11226898 -0.15144898 -0.086051258 -0.099306711 -409.61567 0 866600 -409.61567 -409.61567 0.0058684175 0.0088425226 0.0014397602 0.0073229696 -409.61567 0 866700 -409.61567 -409.61567 -1.743917e-05 -9.5728749e-06 -1.9117206e-05 -2.3627431e-05 -409.61567 0 866800 -409.61567 -409.61567 -2.8720955e-07 -1.92814e-06 -2.6522267e-06 3.7187381e-06 -409.61567 0 866862 -409.61567 -409.61567 5.0866971e-08 1.0341791e-07 -3.3071726e-08 8.2254728e-08 -409.61567 0 Loop time of 0.598108 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613552676 -409.615673052 -409.615673052 Force two-norm initial, final = 0.646047 1.21737e-10 Force max component initial, final = 0.610042 8.87028e-11 Final line search alpha, max atom move = 1 8.87028e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48094 | 0.48094 | 0.48094 | 0.0 | 80.41 Neigh | 0.027814 | 0.027814 | 0.027814 | 0.0 | 4.65 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 3.63 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.16 Other | | 0.06652 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866862 -409.5721 -409.5721 173.93116 -85.151705 50.014423 556.93077 -409.5721 0 866900 -409.57336 -409.57336 -1.5031306 2.5303607 3.2024746 -10.242227 -409.57336 0 867000 -409.57341 -409.57341 -0.20464522 0.80028694 -0.49068814 -0.92353447 -409.57341 0 867100 -409.57341 -409.57341 0.92270794 1.8301497 0.26026817 0.67770591 -409.57341 0 867200 -409.57341 -409.57341 -0.11292423 0.12229812 -0.048138764 -0.41293205 -409.57341 0 867300 -409.57341 -409.57341 0.074265666 0.10426731 0.070110301 0.048419391 -409.57341 0 867400 -409.57341 -409.57341 0.0001214597 8.3876135e-05 0.00019853164 8.1971321e-05 -409.57341 0 867469 -409.57341 -409.57341 -0.00037333444 -0.0004749098 -0.00026890744 -0.00037618609 -409.57341 0 Loop time of 0.424419 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.572102501 -409.57340794 -409.57340794 Force two-norm initial, final = 0.505228 5.70037e-07 Force max component initial, final = 0.477637 4.07401e-07 Final line search alpha, max atom move = 1 4.07401e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34388 | 0.34388 | 0.34388 | 0.0 | 81.02 Neigh | 0.018101 | 0.018101 | 0.018101 | 0.0 | 4.26 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 3.59 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.15 Other | | 0.04641 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867469 -409.54402 -409.54402 147.66724 -37.577714 84.408841 396.1706 -409.54402 0 867500 -409.54465 -409.54465 -52.610263 -19.460612 -122.11696 -16.25322 -409.54465 0 867600 -409.54469 -409.54469 0.17495959 -1.8449924 1.3606936 1.0091775 -409.54469 0 867700 -409.54469 -409.54469 -1.604805 -0.8760925 -2.7624353 -1.175887 -409.54469 0 867800 -409.54469 -409.54469 -0.02263982 -0.16596771 -0.17927349 0.27732174 -409.54469 0 867900 -409.54469 -409.54469 0.0062292317 0.006967215 0.0056092133 0.0061112668 -409.54469 0 868000 -409.54469 -409.54469 7.2151218e-06 -8.3199333e-05 6.0314854e-05 4.4529844e-05 -409.54469 0 868100 -409.54469 -409.54469 3.8153129e-07 3.892169e-07 3.3062129e-07 4.2475569e-07 -409.54469 0 868200 -409.54469 -409.54469 3.9317087e-09 -1.7780591e-09 1.2244275e-09 1.2348758e-08 -409.54469 0 868299 -409.54469 -409.54469 3.6750944e-09 3.8884184e-09 2.8696393e-09 4.2672253e-09 -409.54469 0 Loop time of 0.610462 on 1 procs for 830 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544019291 -409.54469462 -409.54469462 Force two-norm initial, final = 0.363167 6.56136e-12 Force max component initial, final = 0.339828 3.66038e-12 Final line search alpha, max atom move = 1 3.66038e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49806 | 0.49806 | 0.49806 | 0.0 | 81.59 Neigh | 0.020322 | 0.020322 | 0.020322 | 0.0 | 3.33 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 3.56 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.15 Other | | 0.06925 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868299 -409.53003 -409.53003 118.86418 85.842464 37.452014 233.29807 -409.53003 0 868300 -409.53004 -409.53004 -49.435028 -61.203367 -90.029389 2.9276712 -409.53004 0 868400 -409.53028 -409.53028 -7.0397516 -15.367617 -0.60465854 -5.1469797 -409.53028 0 868500 -409.53028 -409.53028 -0.050704173 0.26511486 -0.16339986 -0.25382752 -409.53028 0 868600 -409.53028 -409.53028 -0.00022188546 -0.14314608 -0.15011119 0.29259161 -409.53028 0 868700 -409.53028 -409.53028 -0.03412764 -0.0039248123 -0.098867987 0.0004098785 -409.53028 0 868733 -409.53028 -409.53028 -0.04181368 -0.048056581 -0.036611431 -0.040773026 -409.53028 0 Loop time of 0.318776 on 1 procs for 434 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.530028261 -409.530280382 -409.530280382 Force two-norm initial, final = 0.224119 6.27556e-05 Force max component initial, final = 0.200149 4.12313e-05 Final line search alpha, max atom move = 1 4.12313e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25456 | 0.25456 | 0.25456 | 0.0 | 79.86 Neigh | 0.016765 | 0.016765 | 0.016765 | 0.0 | 5.26 Comm | 0.011632 | 0.011632 | 0.011632 | 0.0 | 3.65 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.14 Other | | 0.03527 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868733 -409.52942 -409.52942 3.0156363 -0.40241699 -2.3563462 11.805672 -409.52942 0 868800 -409.52943 -409.52943 -0.45712341 -2.9359835 0.29128612 1.2733272 -409.52943 0 868900 -409.52943 -409.52943 0.035268157 0.10373761 0.034832215 -0.032765348 -409.52943 0 869000 -409.52943 -409.52943 -0.56312471 -0.86531476 -0.50306311 -0.32099626 -409.52943 0 869100 -409.52943 -409.52943 -0.099381031 -0.1811554 0.14429637 -0.26128406 -409.52943 0 869200 -409.52943 -409.52943 0.00041547067 0.0027371547 0.00014178954 -0.0016325322 -409.52943 0 869300 -409.52943 -409.52943 7.1344491e-06 9.2985366e-05 0.00027525924 -0.00034684126 -409.52943 0 869400 -409.52943 -409.52943 5.6494327e-07 8.7534067e-06 -4.2750959e-07 -6.6310673e-06 -409.52943 0 869492 -409.52943 -409.52943 1.8738921e-07 1.4372044e-07 1.8509621e-07 2.3335099e-07 -409.52943 0 Loop time of 0.551628 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.529423176 -409.52943335 -409.52943335 Force two-norm initial, final = 0.0159541 2.98228e-10 Force max component initial, final = 0.0101294 2.00217e-10 Final line search alpha, max atom move = 1 2.00217e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46371 | 0.46371 | 0.46371 | 0.0 | 84.06 Neigh | 0.0032361 | 0.0032361 | 0.0032361 | 0.0 | 0.59 Comm | 0.01907 | 0.01907 | 0.01907 | 0.0 | 3.46 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.15 Other | | 0.06464 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869492 -409.54158 -409.54158 -115.01463 -88.387643 -48.49625 -208.15998 -409.54158 0 869500 -409.54173 -409.54173 -57.256585 -49.663059 -26.294343 -95.812351 -409.54173 0 869600 -409.54178 -409.54178 -0.11619376 0.25273527 -2.8678554 2.2665389 -409.54178 0 869700 -409.54178 -409.54178 0.30627456 0.76506755 0.29253132 -0.13877518 -409.54178 0 869800 -409.54178 -409.54178 -0.089661166 -0.07987829 -0.288652 0.099546787 -409.54178 0 869900 -409.54178 -409.54178 0.0032676866 0.015823408 -0.0068677556 0.0008474078 -409.54178 0 870000 -409.54178 -409.54178 1.1282503e-05 -2.5882019e-05 -2.5174367e-05 8.4903896e-05 -409.54178 0 870100 -409.54178 -409.54178 -3.3033462e-07 3.1317381e-07 3.0672655e-07 -1.6109042e-06 -409.54178 0 870200 -409.54178 -409.54178 -3.6249782e-08 -3.8835876e-08 -2.9622172e-08 -4.0291297e-08 -409.54178 0 870277 -409.54178 -409.54178 -1.8261381e-09 -7.6297047e-09 2.878206e-10 1.8634698e-09 -409.54178 0 Loop time of 0.574148 on 1 procs for 785 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.541577488 -409.541784715 -409.541784715 Force two-norm initial, final = 0.205858 7.42226e-12 Force max component initial, final = 0.178604 6.54594e-12 Final line search alpha, max atom move = 1 6.54594e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47403 | 0.47403 | 0.47403 | 0.0 | 82.56 Neigh | 0.013318 | 0.013318 | 0.013318 | 0.0 | 2.32 Comm | 0.02037 | 0.02037 | 0.02037 | 0.0 | 3.55 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.15 Other | | 0.06542 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 31 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870277 -409.56797 -409.56797 -141.15093 32.491807 -94.101724 -361.84287 -409.56797 0 870300 -409.56849 -409.56849 21.284807 29.41746 8.4004301 26.036529 -409.56849 0 870400 -409.56856 -409.56856 0.75475906 -3.1162102 1.6890596 3.6914278 -409.56856 0 870500 -409.56856 -409.56856 0.048479806 0.15579646 0.34930353 -0.35966057 -409.56856 0 870600 -409.56856 -409.56856 -0.31277132 -0.26624721 -0.22556172 -0.44650504 -409.56856 0 870700 -409.56856 -409.56856 0.0089778815 0.1828985 0.055846264 -0.21181112 -409.56856 0 870781 -409.56856 -409.56856 0.0085964207 0.012279652 0.010216742 0.0032928686 -409.56856 0 Loop time of 0.373665 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.567967389 -409.568556468 -409.568556468 Force two-norm initial, final = 0.334773 1.40124e-05 Force max component initial, final = 0.310433 1.05329e-05 Final line search alpha, max atom move = 1 1.05329e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29657 | 0.29657 | 0.29657 | 0.0 | 79.37 Neigh | 0.022221 | 0.022221 | 0.022221 | 0.0 | 5.95 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 3.70 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.15 Other | | 0.04042 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870781 -409.60774 -409.60774 -159.98952 78.81332 -52.600888 -506.181 -409.60774 0 870800 -409.60875 -409.60875 48.668251 46.79988 48.492754 50.712118 -409.60875 0 870900 -409.60889 -409.60889 5.7410825 0.034680037 8.5699949 8.6185726 -409.60889 0 871000 -409.60889 -409.60889 -0.38552404 0.3750562 1.3364204 -2.8680488 -409.60889 0 871100 -409.60889 -409.60889 -0.18685448 0.80824582 -0.62721211 -0.74159715 -409.60889 0 871200 -409.60889 -409.60889 0.36561928 0.32256059 0.35414053 0.42015671 -409.60889 0 871300 -409.60889 -409.60889 -0.00019291376 0.0042284197 0.0019242967 -0.0067314577 -409.60889 0 871399 -409.60889 -409.60889 5.3118994e-06 -2.8513188e-06 -7.3790886e-06 2.6166106e-05 -409.60889 0 Loop time of 0.468362 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607739376 -409.608890908 -409.608890908 Force two-norm initial, final = 0.459839 2.43193e-08 Force max component initial, final = 0.434201 2.24459e-08 Final line search alpha, max atom move = 1 2.24459e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37394 | 0.37394 | 0.37394 | 0.0 | 79.84 Neigh | 0.025165 | 0.025165 | 0.025165 | 0.0 | 5.37 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 3.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.14 Other | | 0.05128 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871399 -409.66017 -409.66017 -179.29899 118.06212 -11.761019 -644.19806 -409.66017 0 871400 -409.66028 -409.66028 183.15381 264.46797 207.08075 77.912714 -409.66028 0 871500 -409.66205 -409.66205 -9.3240733 -1.0172171 -17.932248 -9.0227547 -409.66205 0 871600 -409.66207 -409.66207 1.0082017 -0.087276161 1.7788867 1.3329946 -409.66207 0 871700 -409.66207 -409.66207 0.3223954 0.83421403 -0.4196919 0.55266406 -409.66207 0 871800 -409.66207 -409.66207 0.0020512066 0.016784538 -0.006111083 -0.0045198357 -409.66207 0 871900 -409.66207 -409.66207 0.00085729783 -0.0016408882 0.0044216908 -0.00020890912 -409.66207 0 872000 -409.66207 -409.66207 5.1834106e-07 2.0249889e-06 3.0002665e-06 -3.4702322e-06 -409.66207 0 872100 -409.66207 -409.66207 1.5006949e-07 2.1337303e-06 5.6636092e-07 -2.2498827e-06 -409.66207 0 872124 -409.66207 -409.66207 -8.2410685e-07 -4.0307351e-07 -1.198913e-08 -2.0572579e-06 -409.66207 0 Loop time of 0.602115 on 1 procs for 725 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.66017385 -409.662067119 -409.662067119 Force two-norm initial, final = 0.585082 1.82095e-09 Force max component initial, final = 0.552494 1.76452e-09 Final line search alpha, max atom move = 1 1.76452e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48754 | 0.48754 | 0.48754 | 0.0 | 80.97 Neigh | 0.028808 | 0.028808 | 0.028808 | 0.0 | 4.78 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 3.56 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.13 Other | | 0.0634 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872124 -409.72479 -409.72479 -216.6888 141.59013 -6.5479736 -785.10855 -409.72479 0 872200 -409.72761 -409.72761 7.6112791 3.4349353 7.590083 11.808819 -409.72761 0 872300 -409.72765 -409.72765 -0.10373578 -0.072786619 0.17681557 -0.41523629 -409.72765 0 872400 -409.72765 -409.72765 -0.062386268 -0.31252444 0.20118607 -0.075820426 -409.72765 0 872500 -409.72765 -409.72765 -0.022271495 -0.042031702 -0.015287496 -0.0094952862 -409.72765 0 872600 -409.72765 -409.72765 -6.2449755e-06 4.2984315e-06 -4.7610309e-05 2.4576951e-05 -409.72765 0 872700 -409.72765 -409.72765 -1.4599357e-08 -6.9788235e-09 -3.8708198e-08 1.8889496e-09 -409.72765 0 872800 -409.72765 -409.72765 2.9271574e-09 2.7547928e-09 -3.1428964e-09 9.1695757e-09 -409.72765 0 872837 -409.72765 -409.72765 1.6850026e-09 -7.6479437e-10 -8.7736935e-10 6.6971715e-09 -409.72765 0 Loop time of 0.517616 on 1 procs for 713 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.7247945 -409.72765142 -409.72765142 Force two-norm initial, final = 0.712862 5.94975e-12 Force max component initial, final = 0.673208 5.74318e-12 Final line search alpha, max atom move = 1 5.74318e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43278 | 0.43278 | 0.43278 | 0.0 | 83.61 Neigh | 0.020566 | 0.020566 | 0.020566 | 0.0 | 3.97 Comm | 0.016843 | 0.016843 | 0.016843 | 0.0 | 3.25 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.13 Other | | 0.04661 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872837 -409.80107 -409.80107 -249.98863 158.28751 2.2601665 -910.51357 -409.80107 0 872900 -409.8049 -409.8049 -30.80224 32.170443 -44.734461 -79.842701 -409.8049 0 873000 -409.80498 -409.80498 0.23030005 -0.74262264 0.21441463 1.2191082 -409.80498 0 873100 -409.80498 -409.80498 0.00067695723 0.0081375873 0.0035650644 -0.00967178 -409.80498 0 873200 -409.80498 -409.80498 0.009679924 0.0087739558 0.0095420578 0.010723758 -409.80498 0 873300 -409.80498 -409.80498 -1.2246596e-06 -3.2107504e-06 1.6072599e-06 -2.0704882e-06 -409.80498 0 873393 -409.80498 -409.80498 6.9753733e-08 4.6264765e-08 6.0020147e-08 1.0297629e-07 -409.80498 0 Loop time of 0.44988 on 1 procs for 556 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.801068057 -409.804983783 -409.804983783 Force two-norm initial, final = 0.82625 1.10131e-10 Force max component initial, final = 0.780548 8.82885e-11 Final line search alpha, max atom move = 1 8.82885e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36734 | 0.36734 | 0.36734 | 0.0 | 81.65 Neigh | 0.022447 | 0.022447 | 0.022447 | 0.0 | 4.99 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 3.28 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.13 Other | | 0.04467 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873393 -409.88859 -409.88859 -324.32906 137.33039 16.269637 -1126.5872 -409.88859 0 873400 -409.89249 -409.89249 -38.399532 -65.275913 -62.755163 12.832481 -409.89249 0 873500 -409.89418 -409.89418 -14.581068 -20.407177 6.3823766 -29.718405 -409.89418 0 873600 -409.89419 -409.89419 0.62896155 0.63839638 0.40849623 0.83999202 -409.89419 0 873700 -409.89419 -409.89419 0.02522807 -0.035582358 0.12880063 -0.017534062 -409.89419 0 873800 -409.89419 -409.89419 -1.653479e-06 -0.00065503276 0.00065807334 -8.0010107e-06 -409.89419 0 873900 -409.89419 -409.89419 1.2024049e-07 7.8729051e-07 7.8314191e-07 -1.209711e-06 -409.89419 0 873951 -409.89419 -409.89419 -1.5390711e-09 -3.0394223e-09 -5.4866015e-09 3.9088105e-09 -409.89419 0 Loop time of 0.423209 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888591789 -409.89419028 -409.89419028 Force two-norm initial, final = 1.01022 1.68356e-11 Force max component initial, final = 0.965511 4.70064e-12 Final line search alpha, max atom move = 1 4.70064e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33445 | 0.33445 | 0.33445 | 0.0 | 79.03 Neigh | 0.026996 | 0.026996 | 0.026996 | 0.0 | 6.38 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 3.64 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.15 Other | | 0.04563 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873951 -409.98721 -409.98721 -350.13048 133.60336 37.038909 -1221.0337 -409.98721 0 874000 -409.9936 -409.9936 -153.8604 -163.78707 -87.499672 -210.29446 -409.9936 0 874100 -409.99386 -409.99386 -0.32506971 -0.047574048 -0.7241168 -0.20351827 -409.99386 0 874200 -409.99386 -409.99386 -0.13088608 1.5644374 -0.35895846 -1.5981372 -409.99386 0 874300 -409.99387 -409.99387 1.0432653 0.41222599 1.5872394 1.1303305 -409.99387 0 874400 -409.99387 -409.99387 0.10032202 0.12312214 -0.016512559 0.19435649 -409.99387 0 874500 -409.99387 -409.99387 0.16021589 0.029808276 0.17964412 0.27119527 -409.99387 0 874600 -409.99387 -409.99387 0.10353266 0.1136207 0.11208803 0.084889245 -409.99387 0 874700 -409.99387 -409.99387 -0.08451292 -0.052871066 -0.13872254 -0.061945151 -409.99387 0 874800 -409.99387 -409.99387 -2.4475273e-05 -9.5559139e-05 -4.9150679e-05 7.1284e-05 -409.99387 0 874900 -409.99387 -409.99387 9.7175071e-08 -6.4404349e-06 3.9282975e-06 2.8036626e-06 -409.99387 0 874958 -409.99387 -409.99387 5.1666469e-06 6.0732498e-06 5.1646463e-06 4.2620447e-06 -409.99387 0 Loop time of 0.747151 on 1 procs for 1007 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.987206965 -409.993865677 -409.993865677 Force two-norm initial, final = 1.09425 7.76289e-09 Force max component initial, final = 1.0461 5.20015e-09 Final line search alpha, max atom move = 1 5.20015e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61065 | 0.61065 | 0.61065 | 0.0 | 81.73 Neigh | 0.033245 | 0.033245 | 0.033245 | 0.0 | 4.45 Comm | 0.025237 | 0.025237 | 0.025237 | 0.0 | 3.38 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.14 Other | | 0.07679 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874958 -410.09379 -410.09379 -394.45896 27.62889 6.3777328 -1217.3835 -410.09379 0 875000 -410.10076 -410.10076 13.429647 24.682157 51.54415 -35.937367 -410.10076 0 875100 -410.10102 -410.10102 13.961569 24.381803 7.3398622 10.163041 -410.10102 0 875200 -410.10103 -410.10103 -0.39788968 -0.45997396 -0.2653296 -0.46836548 -410.10103 0 875300 -410.10103 -410.10103 -0.30732049 -0.83739901 -0.28548544 0.20092296 -410.10103 0 875400 -410.10103 -410.10103 -0.049458058 -0.068154192 -0.056450161 -0.023769821 -410.10103 0 875500 -410.10103 -410.10103 -0.0011220233 -0.00075576106 0.00062698901 -0.0032372979 -410.10103 0 875599 -410.10103 -410.10103 0.00058066373 0.00049362117 -0.00033038484 0.0015787549 -410.10103 0 Loop time of 0.416898 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.09379101 -410.101027578 -410.101027578 Force two-norm initial, final = 1.09104 1.46919e-06 Force max component initial, final = 1.0426 1.35232e-06 Final line search alpha, max atom move = 1 1.35232e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33027 | 0.33027 | 0.33027 | 0.0 | 79.22 Neigh | 0.030517 | 0.030517 | 0.030517 | 0.0 | 7.32 Comm | 0.014847 | 0.014847 | 0.014847 | 0.0 | 3.56 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.14 Other | | 0.0406 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875599 -410.20535 -410.20535 -308.99571 90.72554 72.357672 -1090.0703 -410.20535 0 875600 -410.20565 -410.20565 328.62081 426.29829 407.66274 151.90139 -410.20565 0 875700 -410.21233 -410.21233 21.568695 -8.7862278 55.075103 18.417208 -410.21233 0 875800 -410.21235 -410.21235 2.1250264 4.3532949 1.8119186 0.20986567 -410.21235 0 875900 -410.21235 -410.21235 -0.0022684068 0.18115946 -0.086773205 -0.10119147 -410.21235 0 876000 -410.21235 -410.21235 0.0016223102 0.002195799 -0.002752294 0.0054234256 -410.21235 0 876100 -410.21235 -410.21235 -4.1046836e-06 -4.7585771e-08 -3.502533e-05 2.2758865e-05 -410.21235 0 876200 -410.21235 -410.21235 5.1910027e-08 6.5501781e-08 3.1984847e-08 5.8243455e-08 -410.21235 0 876209 -410.21235 -410.21235 -8.6646849e-10 -1.8503558e-09 -3.6239134e-10 -3.8665833e-10 -410.21235 0 Loop time of 0.434644 on 1 procs for 610 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205353377 -410.212349448 -410.212349448 Force two-norm initial, final = 0.988981 5.95214e-12 Force max component initial, final = 0.933212 1.58323e-12 Final line search alpha, max atom move = 1 1.58323e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34381 | 0.34381 | 0.34381 | 0.0 | 79.10 Neigh | 0.029814 | 0.029814 | 0.029814 | 0.0 | 6.86 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 3.56 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.14 Other | | 0.04484 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876209 -410.31433 -410.31433 -275.72693 67.667937 134.23058 -1029.0793 -410.31433 0 876300 -410.32025 -410.32025 4.2843335 -23.723025 10.494594 26.081431 -410.32025 0 876400 -410.32028 -410.32028 -1.8955327 -6.1745745 -2.3759853 2.8639616 -410.32028 0 876500 -410.32028 -410.32028 -0.97786891 -2.1053309 -1.1209766 0.29270074 -410.32028 0 876600 -410.32028 -410.32028 0.10947646 -0.11340283 0.34189484 0.099937363 -410.32028 0 876700 -410.32028 -410.32028 -0.11858088 -0.15146254 0.07266561 -0.27694573 -410.32028 0 876800 -410.32028 -410.32028 -0.035960649 -0.11006973 -0.0018440599 0.0040318472 -410.32028 0 876900 -410.32028 -410.32028 -0.073829814 -0.080288887 -0.068233273 -0.072967283 -410.32028 0 877000 -410.32028 -410.32028 -0.034484574 -0.048083539 -0.021417586 -0.033952596 -410.32028 0 877100 -410.32028 -410.32028 -1.3114335e-05 -5.0400817e-05 -2.3435574e-06 1.3401368e-05 -410.32028 0 877200 -410.32028 -410.32028 -6.3306644e-07 -1.2300717e-06 1.9169783e-07 -8.6082541e-07 -410.32028 0 Loop time of 0.666483 on 1 procs for 991 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314325571 -410.32027856 -410.32027856 Force two-norm initial, final = 0.938623 1.58703e-09 Force max component initial, final = 0.880704 1.05224e-09 Final line search alpha, max atom move = 1 1.05224e-09 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55173 | 0.55173 | 0.55173 | 0.0 | 82.78 Neigh | 0.030421 | 0.030421 | 0.030421 | 0.0 | 4.56 Comm | 0.021211 | 0.021211 | 0.021211 | 0.0 | 3.18 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.12 Other | | 0.06216 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877200 -410.41332 -410.41332 -241.17953 -5.5989489 185.26764 -903.20728 -410.41332 0 877300 -410.41834 -410.41834 -46.661057 -7.9078501 -98.721366 -33.353954 -410.41834 0 877400 -410.41835 -410.41835 -4.150073 -4.7229142 -4.6918264 -3.0354785 -410.41835 0 877500 -410.41835 -410.41835 -0.098902937 0.081893272 -0.3798865 0.0012844147 -410.41835 0 877600 -410.41835 -410.41835 -0.026401839 -0.02550111 -0.025112739 -0.02859167 -410.41835 0 877700 -410.41835 -410.41835 -5.4045834e-07 -4.4597588e-07 5.0291328e-07 -1.6783124e-06 -410.41835 0 877800 -410.41835 -410.41835 1.9089533e-09 -1.1685835e-09 -1.6287989e-09 8.5242424e-09 -410.41835 0 877887 -410.41835 -410.41835 2.7119547e-08 2.3257974e-08 1.6170593e-08 4.1930074e-08 -410.41835 0 Loop time of 0.470606 on 1 procs for 687 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413318892 -410.418349386 -410.418349386 Force two-norm initial, final = 0.832941 4.45754e-11 Force max component initial, final = 0.772784 3.5885e-11 Final line search alpha, max atom move = 1 3.5885e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38367 | 0.38367 | 0.38367 | 0.0 | 81.53 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 4.06 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 3.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.14 Other | | 0.04944 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877887 -410.49644 -410.49644 -192.39196 -93.15222 242.14231 -726.16596 -410.49644 0 877900 -410.49916 -410.49916 24.174571 -151.6412 204.77739 19.387526 -410.49916 0 878000 -410.49962 -410.49962 0.79569972 1.1690912 -3.2209759 4.4389839 -410.49962 0 878100 -410.49963 -410.49963 0.51358949 0.408189 0.79509128 0.33748819 -410.49963 0 878200 -410.49963 -410.49963 0.48522587 0.5451072 0.37291589 0.53765452 -410.49963 0 878300 -410.49963 -410.49963 -0.026685703 -0.0036761464 -0.24910969 0.17272873 -410.49963 0 878319 -410.49963 -410.49963 0.011752734 -0.034898234 0.071507544 -0.001351108 -410.49963 0 Loop time of 0.295162 on 1 procs for 432 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496438981 -410.499626281 -410.499626281 Force two-norm initial, final = 0.695542 7.33207e-05 Force max component initial, final = 0.621156 6.11452e-05 Final line search alpha, max atom move = 1 6.11452e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23061 | 0.23061 | 0.23061 | 0.0 | 78.13 Neigh | 0.024246 | 0.024246 | 0.024246 | 0.0 | 8.21 Comm | 0.010646 | 0.010646 | 0.010646 | 0.0 | 3.61 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.13 Other | | 0.02919 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878319 -410.55667 -410.55667 -170.88202 -219.95061 296.89976 -589.5952 -410.55667 0 878400 -410.55856 -410.55856 -7.816616 -27.383852 12.786899 -8.8528945 -410.55856 0 878500 -410.55858 -410.55858 -0.2746971 -0.96035802 -1.1142184 1.2504851 -410.55858 0 878600 -410.55858 -410.55858 0.0062480677 0.3070062 0.22282476 -0.51108676 -410.55858 0 878700 -410.55858 -410.55858 0.00054421341 0.002374818 0.016194244 -0.016936422 -410.55858 0 878800 -410.55858 -410.55858 3.4410063e-09 -2.0864586e-07 2.1990898e-07 -9.4009609e-10 -410.55858 0 878900 -410.55858 -410.55858 8.5181492e-09 4.2693539e-08 -9.9422993e-09 -7.1967926e-09 -410.55858 0 878961 -410.55858 -410.55858 1.2685108e-10 -1.6385479e-09 2.2041724e-10 1.7986839e-09 -410.55858 0 Loop time of 0.417262 on 1 procs for 642 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.556667318 -410.558581712 -410.558581712 Force two-norm initial, final = 0.617609 2.55758e-12 Force max component initial, final = 0.504255 1.53861e-12 Final line search alpha, max atom move = 1 1.53861e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33217 | 0.33217 | 0.33217 | 0.0 | 79.61 Neigh | 0.02756 | 0.02756 | 0.02756 | 0.0 | 6.61 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 3.61 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.14 Other | | 0.04175 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878961 -410.59146 -410.59146 -97.843633 -302.87057 344.34725 -335.00758 -410.59146 0 879000 -410.59213 -410.59213 5.2932018 2.5978531 2.135165 11.146587 -410.59213 0 879100 -410.59216 -410.59216 1.1464565 2.8045701 0.52294046 0.11185898 -410.59216 0 879200 -410.59216 -410.59216 -0.64421134 -0.67315973 -0.60262642 -0.65684787 -410.59216 0 879229 -410.59216 -410.59216 -0.025724739 -0.01753284 -0.014200343 -0.045441033 -410.59216 0 Loop time of 0.183389 on 1 procs for 268 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.591464687 -410.592162796 -410.592162796 Force two-norm initial, final = 0.495072 5.8354e-05 Force max component initial, final = 0.294466 3.88626e-05 Final line search alpha, max atom move = 1 3.88626e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14405 | 0.14405 | 0.14405 | 0.0 | 78.55 Neigh | 0.013855 | 0.013855 | 0.013855 | 0.0 | 7.55 Comm | 0.0065715 | 0.0065715 | 0.0065715 | 0.0 | 3.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.14 Other | | 0.01861 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879229 -410.60097 -410.60097 -26.084702 -365.35702 376.04291 -88.93999 -410.60097 0 879300 -410.60113 -410.60113 2.502571 5.0705355 2.0902312 0.34694628 -410.60113 0 879400 -410.60114 -410.60114 1.319985 0.31321208 1.3631173 2.2836257 -410.60114 0 879500 -410.60114 -410.60114 0.039023564 0.017379756 -0.30405813 0.40374907 -410.60114 0 879600 -410.60114 -410.60114 0.084276144 0.6155099 -0.97496681 0.61228535 -410.60114 0 879700 -410.60114 -410.60114 -9.6801932e-05 -0.0039080262 0.015591764 -0.011974144 -410.60114 0 879800 -410.60114 -410.60114 6.07251e-05 6.5226866e-05 3.1014297e-05 8.5934138e-05 -410.60114 0 879900 -410.60114 -410.60114 6.7406298e-08 -1.6799731e-07 1.6804115e-07 2.0217505e-07 -410.60114 0 880000 -410.60114 -410.60114 7.1720341e-09 -5.6648186e-08 2.8931388e-08 4.9232901e-08 -410.60114 0 880100 -410.60114 -410.60114 -2.1027727e-09 5.7143684e-09 -4.5127222e-09 -7.5099643e-09 -410.60114 0 880132 -410.60114 -410.60114 4.2764602e-09 9.1307536e-09 1.0914437e-09 2.6071834e-09 -410.60114 0 Loop time of 0.534524 on 1 procs for 903 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.600970222 -410.601136038 -410.601136038 Force two-norm initial, final = 0.455795 8.36034e-12 Force max component initial, final = 0.321547 7.80975e-12 Final line search alpha, max atom move = 1 7.80975e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4561 | 0.4561 | 0.4561 | 0.0 | 85.33 Neigh | 0.0037568 | 0.0037568 | 0.0037568 | 0.0 | 0.70 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 3.32 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.14 Other | | 0.05602 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880132 -410.58927 -410.58927 35.540043 -399.19074 386.83281 118.97806 -410.58927 0 880200 -410.58946 -410.58946 6.0188949 6.0601014 7.8756099 4.1209734 -410.58946 0 880300 -410.58946 -410.58946 0.62583832 1.3384337 -0.10311507 0.6421963 -410.58946 0 880400 -410.58946 -410.58946 0.66985222 0.49169113 0.61188978 0.90597573 -410.58946 0 880500 -410.58946 -410.58946 0.28285511 0.046934723 0.57175984 0.22987077 -410.58946 0 880600 -410.58946 -410.58946 -0.0042141535 -0.0045364807 -0.0053031997 -0.00280278 -410.58946 0 880700 -410.58946 -410.58946 -0.00026053875 9.9238282e-05 0.001629773 -0.0025106275 -410.58946 0 880773 -410.58946 -410.58946 0.00031957685 -0.00033726629 0.00074839062 0.00054760622 -410.58946 0 Loop time of 0.38416 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58926615 -410.589464129 -410.589464129 Force two-norm initial, final = 0.487442 9.76763e-07 Force max component initial, final = 0.341333 6.39736e-07 Final line search alpha, max atom move = 1 6.39736e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3246 | 0.3246 | 0.3246 | 0.0 | 84.50 Neigh | 0.0060694 | 0.0060694 | 0.0060694 | 0.0 | 1.58 Comm | 0.012995 | 0.012995 | 0.012995 | 0.0 | 3.38 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.15 Other | | 0.03981 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880773 -410.56261 -410.56261 80.741402 -402.03329 375.49643 268.76107 -410.56261 0 880800 -410.56306 -410.56306 2.6948353 14.36324 -0.72883967 -5.5498945 -410.56306 0 880900 -410.56308 -410.56308 -1.1959313 -1.7320817 -0.82715339 -1.0285589 -410.56308 0 881000 -410.56308 -410.56308 0.45095941 0.085335055 1.143932 0.12361119 -410.56308 0 881100 -410.56308 -410.56308 0.090848648 0.13919071 0.11178762 0.021567615 -410.56308 0 881200 -410.56308 -410.56308 0.00040955174 0.0028440636 -0.0014490772 -0.00016633124 -410.56308 0 881300 -410.56308 -410.56308 4.1554672e-05 5.1850766e-05 4.0869291e-05 3.194396e-05 -410.56308 0 881400 -410.56308 -410.56308 5.0321776e-07 1.0796556e-06 -7.8976103e-07 1.2197587e-06 -410.56308 0 881442 -410.56308 -410.56308 -8.8605996e-10 -3.6466867e-10 -2.2933935e-09 -1.1765861e-13 -410.56308 0 Loop time of 0.446672 on 1 procs for 669 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.562606665 -410.563082088 -410.563082088 Force two-norm initial, final = 0.529019 5.26514e-12 Force max component initial, final = 0.343773 1.96062e-12 Final line search alpha, max atom move = 1 1.96062e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 83.88 Neigh | 0.01263 | 0.01263 | 0.01263 | 0.0 | 2.83 Comm | 0.014491 | 0.014491 | 0.014491 | 0.0 | 3.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.14 Other | | 0.04418 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881442 -410.52776 -410.52776 107.12821 -376.55773 344.43096 353.51141 -410.52776 0 881500 -410.52845 -410.52845 3.2838612 2.8936615 2.2225098 4.7354123 -410.52845 0 881600 -410.52846 -410.52846 -0.857554 -0.93853303 -0.19757241 -1.4365566 -410.52846 0 881700 -410.52846 -410.52846 0.070346978 0.58358608 0.022793967 -0.39533911 -410.52846 0 881800 -410.52846 -410.52846 0.0042334205 0.0092862861 0.021150857 -0.017736882 -410.52846 0 881900 -410.52846 -410.52846 -0.020779884 -0.019421216 -0.022572517 -0.020345919 -410.52846 0 882000 -410.52846 -410.52846 -2.3369353e-05 -0.00011487592 -3.7108642e-05 8.1876505e-05 -410.52846 0 882100 -410.52846 -410.52846 -7.6559454e-07 -1.0284838e-06 -1.0141551e-06 -2.5414472e-07 -410.52846 0 882190 -410.52846 -410.52846 2.0394424e-08 9.6971026e-09 3.7848667e-08 1.3637502e-08 -410.52846 0 Loop time of 0.471815 on 1 procs for 748 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.527756636 -410.528464157 -410.528464157 Force two-norm initial, final = 0.539968 3.62757e-11 Force max component initial, final = 0.322008 3.23609e-11 Final line search alpha, max atom move = 1 3.23609e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39159 | 0.39159 | 0.39159 | 0.0 | 83.00 Neigh | 0.011746 | 0.011746 | 0.011746 | 0.0 | 2.49 Comm | 0.016051 | 0.016051 | 0.016051 | 0.0 | 3.40 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.15 Other | | 0.05161 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882190 -410.49078 -410.49078 115.57 -328.38872 298.02992 377.06881 -410.49078 0 882200 -410.49139 -410.49139 42.635133 198.74631 90.580589 -161.4215 -410.49139 0 882300 -410.49154 -410.49154 0.97620559 -0.79619595 0.72729761 2.9975151 -410.49154 0 882400 -410.49154 -410.49154 0.91346926 1.9091578 0.64057366 0.19067638 -410.49154 0 882500 -410.49154 -410.49154 0.35581651 -0.19760873 0.84478875 0.42026952 -410.49154 0 882600 -410.49154 -410.49154 -0.0054770752 -0.023306332 0.01922128 -0.012346174 -410.49154 0 882700 -410.49154 -410.49154 0.0001998266 -0.00023633842 0.00075885885 7.6959369e-05 -410.49154 0 882800 -410.49154 -410.49154 2.270481e-06 1.0728308e-06 7.7405302e-07 4.9645592e-06 -410.49154 0 882900 -410.49154 -410.49154 -6.2595514e-09 6.497771e-09 -1.9099773e-08 -6.1766522e-09 -410.49154 0 882996 -410.49154 -410.49154 6.0788628e-09 7.0313424e-10 -2.5570081e-09 2.0090462e-08 -410.49154 0 Loop time of 0.509701 on 1 procs for 806 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49078054 -410.491536675 -410.491536675 Force two-norm initial, final = 0.508631 1.78289e-11 Force max component initial, final = 0.32247 1.71797e-11 Final line search alpha, max atom move = 1 1.71797e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42075 | 0.42075 | 0.42075 | 0.0 | 82.55 Neigh | 0.018201 | 0.018201 | 0.018201 | 0.0 | 3.57 Comm | 0.017454 | 0.017454 | 0.017454 | 0.0 | 3.42 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.14 Other | | 0.05246 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882996 -410.45648 -410.45648 108.95728 -263.88333 241.0648 349.69037 -410.45648 0 883000 -410.45663 -410.45663 -282.03197 -372.40251 -403.57298 -70.120441 -410.45663 0 883100 -410.45711 -410.45711 18.459594 9.7696145 23.64043 21.968737 -410.45711 0 883200 -410.45711 -410.45711 1.015124 1.16049 -0.37037937 2.2552615 -410.45711 0 883300 -410.45711 -410.45711 0.58399781 0.43516691 0.1008319 1.2159946 -410.45711 0 883400 -410.45711 -410.45711 -0.070537264 0.049030556 -0.15964685 -0.1009955 -410.45711 0 883500 -410.45711 -410.45711 0.0052103747 0.0076664107 0.0082017079 -0.0002369944 -410.45711 0 883600 -410.45711 -410.45711 3.1862539e-06 -5.6746426e-05 1.0118808e-05 5.6186379e-05 -410.45711 0 883700 -410.45711 -410.45711 5.5211282e-08 -1.873946e-06 7.1042546e-08 1.9685373e-06 -410.45711 0 883800 -410.45711 -410.45711 2.9708173e-08 1.0401333e-07 -5.3232073e-08 3.8343265e-08 -410.45711 0 883844 -410.45711 -410.45711 -9.9573632e-09 8.7445057e-09 -2.8285862e-08 -1.0330733e-08 -410.45711 0 Loop time of 0.555556 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456484227 -410.45711125 -410.45711125 Force two-norm initial, final = 0.438267 2.71873e-11 Force max component initial, final = 0.299081 2.41911e-11 Final line search alpha, max atom move = 1 2.41911e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46407 | 0.46407 | 0.46407 | 0.0 | 83.53 Neigh | 0.01212 | 0.01212 | 0.01212 | 0.0 | 2.18 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 3.42 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.14 Other | | 0.05942 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883844 -410.42833 -410.42833 90.552744 -189.70329 177.56688 283.79464 -410.42833 0 883900 -410.42872 -410.42872 1.6899392 -0.65177765 1.7218987 3.9996966 -410.42872 0 884000 -410.42873 -410.42873 0.80014517 0.27970574 0.8526146 1.2681152 -410.42873 0 884100 -410.42873 -410.42873 0.40013456 0.96613534 0.24353006 -0.0092617106 -410.42873 0 884200 -410.42873 -410.42873 0.48844595 0.33584961 0.39926892 0.73021932 -410.42873 0 884300 -410.42873 -410.42873 0.024369183 0.022911586 0.032140637 0.018055327 -410.42873 0 884400 -410.42873 -410.42873 0.0054182366 0.01248672 -0.011253511 0.0150215 -410.42873 0 884500 -410.42873 -410.42873 0.00027278968 -6.7295786e-05 0.0015400675 -0.0006544027 -410.42873 0 884558 -410.42873 -410.42873 -9.1874497e-07 -7.1711554e-05 3.7477898e-05 3.1477421e-05 -410.42873 0 Loop time of 0.443365 on 1 procs for 714 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428330573 -410.428732004 -410.428732004 Force two-norm initial, final = 0.337964 2.29403e-07 Force max component initial, final = 0.242742 6.13516e-08 Final line search alpha, max atom move = 1 6.13516e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37123 | 0.37123 | 0.37123 | 0.0 | 83.73 Neigh | 0.0094199 | 0.0094199 | 0.0094199 | 0.0 | 2.12 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.46 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.14 Other | | 0.0466 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884558 -410.4102 -410.4102 149.0633 79.806243 128.32421 239.05944 -410.4102 0 884600 -410.41047 -410.41047 -0.73627116 -0.68183997 -1.6074005 0.080426956 -410.41047 0 884700 -410.41048 -410.41048 -0.28020507 -0.2161343 -0.21706149 -0.40741942 -410.41048 0 884800 -410.41048 -410.41048 -0.37038847 -0.46418343 -0.31322368 -0.3337583 -410.41048 0 884900 -410.41048 -410.41048 0.0017284113 -0.022044196 -0.0010106009 0.028240031 -410.41048 0 885000 -410.41048 -410.41048 -0.00061682174 -0.0010132712 -0.0008568515 1.9657478e-05 -410.41048 0 885100 -410.41048 -410.41048 -1.0990944e-05 -1.1485075e-05 -1.1104009e-05 -1.0383746e-05 -410.41048 0 885200 -410.41048 -410.41048 -7.8510105e-10 -1.3438408e-08 1.1107761e-07 -9.9994506e-08 -410.41048 0 885300 -410.41048 -410.41048 1.0642671e-08 6.940332e-09 9.5820684e-09 1.5405611e-08 -410.41048 0 885391 -410.41048 -410.41048 1.3215806e-09 2.0795601e-10 1.9185177e-09 1.8382682e-09 -410.41048 0 Loop time of 0.589731 on 1 procs for 833 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410204345 -410.410477344 -410.410477344 Force two-norm initial, final = 0.250246 2.6261e-12 Force max component initial, final = 0.204492 1.6413e-12 Final line search alpha, max atom move = 1 1.6413e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49917 | 0.49917 | 0.49917 | 0.0 | 84.64 Neigh | 0.0095863 | 0.0095863 | 0.0095863 | 0.0 | 1.63 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 3.22 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.14 Other | | 0.06096 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885391 -410.40314 -410.40314 24.567249 -48.756754 41.795643 80.662857 -410.40314 0 885400 -410.40317 -410.40317 4.0582569 -15.482074 28.748682 -1.0918368 -410.40317 0 885500 -410.40317 -410.40317 -0.36433593 0.013119893 -0.2835068 -0.82262088 -410.40317 0 885600 -410.40317 -410.40317 0.10903269 0.06154747 -0.11004232 0.37559292 -410.40317 0 885700 -410.40317 -410.40317 0.00068426437 -0.0086353854 -0.00049747307 0.011185652 -410.40317 0 885704 -410.40317 -410.40317 -0.0166905 -0.015593031 -0.016044987 -0.018433483 -410.40317 0 Loop time of 0.195891 on 1 procs for 313 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403140722 -410.403171966 -410.403171966 Force two-norm initial, final = 0.0905237 3.00198e-05 Force max component initial, final = 0.069007 1.57695e-05 Final line search alpha, max atom move = 1 1.57695e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16458 | 0.16458 | 0.16458 | 0.0 | 84.01 Neigh | 0.0029149 | 0.0029149 | 0.0029149 | 0.0 | 1.49 Comm | 0.0068316 | 0.0068316 | 0.0068316 | 0.0 | 3.49 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.14 Other | | 0.02121 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885704 -410.40536 -410.40536 -4.5533107 38.68684 -25.249544 -27.097228 -410.40536 0 885800 -410.40538 -410.40538 -0.67554532 -0.82176306 -0.16446511 -1.0404078 -410.40538 0 885900 -410.40538 -410.40538 0.003120437 0.074428878 -0.15034351 0.085275942 -410.40538 0 886000 -410.40538 -410.40538 0.01219595 0.010329891 0.0039691243 0.022288837 -410.40538 0 886091 -410.40538 -410.40538 0.00030288601 0.00024883751 0.0004159169 0.00024390362 -410.40538 0 Loop time of 0.273788 on 1 procs for 387 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40536334 -410.40537572 -410.40537572 Force two-norm initial, final = 0.0480589 4.65622e-07 Force max component initial, final = 0.0330972 3.55828e-07 Final line search alpha, max atom move = 1 3.55828e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22929 | 0.22929 | 0.22929 | 0.0 | 83.75 Neigh | 0.0028169 | 0.0028169 | 0.0028169 | 0.0 | 1.03 Comm | 0.0096269 | 0.0096269 | 0.0096269 | 0.0 | 3.52 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.14 Other | | 0.03161 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886091 -410.41791 -410.41791 -103.04937 -35.50048 -104.41707 -169.23055 -410.41791 0 886100 -410.41805 -410.41805 -63.75679 -3.7148584 -96.682551 -90.872959 -410.41805 0 886200 -410.41817 -410.41817 -0.80123131 1.2824861 -1.0415182 -2.6446619 -410.41817 0 886300 -410.41817 -410.41817 -2.6870296 -4.0720847 -1.884733 -2.1042709 -410.41817 0 886400 -410.41818 -410.41818 -0.11280017 -0.2691415 -0.67890936 0.60965035 -410.41818 0 886500 -410.41818 -410.41818 -0.0092821717 -0.026286692 -0.03159516 0.030035337 -410.41818 0 886600 -410.41818 -410.41818 0.00035731885 0.00061203553 0.0026022287 -0.0021423077 -410.41818 0 886700 -410.41818 -410.41818 -0.00088917966 0.0014669146 -0.012216663 0.0080822092 -410.41818 0 886800 -410.41818 -410.41818 0.007753966 0.0088016738 -0.0036121766 0.018072401 -410.41818 0 886875 -410.41818 -410.41818 9.2275984e-07 4.8805837e-06 -3.2857824e-06 1.1734782e-06 -410.41818 0 Loop time of 0.510724 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417909029 -410.418175862 -410.418175862 Force two-norm initial, final = 0.180835 2.0157e-08 Force max component initial, final = 0.144779 5.75903e-09 Final line search alpha, max atom move = 1 5.75903e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41941 | 0.41941 | 0.41941 | 0.0 | 82.12 Neigh | 0.016767 | 0.016767 | 0.016767 | 0.0 | 3.28 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 3.53 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.15 Other | | 0.0556 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886875 -410.44152 -410.44152 -72.66692 153.1278 -153.6624 -217.46617 -410.44152 0 886900 -410.44188 -410.44188 -65.674549 -70.971553 -41.07936 -84.972735 -410.44188 0 887000 -410.44195 -410.44195 -0.37029686 -0.87221542 -0.63409766 0.39542251 -410.44195 0 887100 -410.44195 -410.44195 -1.2221474 -0.028518666 -3.0690831 -0.56884034 -410.44195 0 887200 -410.44195 -410.44195 0.011504737 0.13534931 -0.1171934 0.016358299 -410.44195 0 887300 -410.44195 -410.44195 -0.0056996913 -0.020876161 -0.016223349 0.020000436 -410.44195 0 887392 -410.44195 -410.44195 0.00025951924 0.00030176761 0.00030335412 0.00017343598 -410.44195 0 Loop time of 0.331791 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441520605 -410.441947987 -410.441947987 Force two-norm initial, final = 0.271793 4.05702e-07 Force max component initial, final = 0.186022 2.59486e-07 Final line search alpha, max atom move = 1 2.59486e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27227 | 0.27227 | 0.27227 | 0.0 | 82.06 Neigh | 0.01205 | 0.01205 | 0.01205 | 0.0 | 3.63 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 3.54 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.14 Other | | 0.03519 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887392 -410.47167 -410.47167 -80.967715 248.48326 -213.11504 -278.27137 -410.47167 0 887400 -410.47208 -410.47208 -64.656265 -48.314878 -41.419616 -104.2343 -410.47208 0 887500 -410.47233 -410.47233 -2.6110737 -4.6230285 -2.2239684 -0.98622415 -410.47233 0 887600 -410.47233 -410.47233 4.4137043 6.9422783 2.4113763 3.8874582 -410.47233 0 887700 -410.47234 -410.47234 -0.076582364 -0.27915222 0.069157896 -0.019752771 -410.47234 0 887800 -410.47234 -410.47234 0.0018812458 0.005550989 0.0099829703 -0.0098902219 -410.47234 0 887900 -410.47234 -410.47234 -0.00028034096 -0.00017319747 8.9735545e-05 -0.00075756094 -410.47234 0 888000 -410.47234 -410.47234 -1.7738187e-05 -5.144171e-05 4.5704214e-05 -4.7477066e-05 -410.47234 0 888100 -410.47234 -410.47234 2.3275021e-08 1.1635779e-07 -7.924524e-07 7.4591968e-07 -410.47234 0 888200 -410.47234 -410.47234 6.1273003e-08 8.3837427e-08 3.5832152e-08 6.4149429e-08 -410.47234 0 888263 -410.47234 -410.47234 1.0864395e-09 8.2693995e-09 -1.9192861e-08 1.418278e-08 -410.47234 0 Loop time of 0.57069 on 1 procs for 871 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471665516 -410.472337881 -410.472337881 Force two-norm initial, final = 0.377684 2.17684e-11 Force max component initial, final = 0.238012 1.64165e-11 Final line search alpha, max atom move = 1 1.64165e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46539 | 0.46539 | 0.46539 | 0.0 | 81.55 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 3.96 Comm | 0.020418 | 0.020418 | 0.020418 | 0.0 | 3.58 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.14 Other | | 0.0613 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888263 -410.50502 -410.50502 -123.61423 311.38967 -297.66891 -384.56346 -410.50502 0 888300 -410.50581 -410.50581 -6.5870503 74.285097 -27.410012 -66.636236 -410.50581 0 888400 -410.50588 -410.50588 10.305497 8.1857514 6.0404431 16.690295 -410.50588 0 888500 -410.50588 -410.50588 0.83736266 1.234723 1.4598551 -0.18249007 -410.50588 0 888600 -410.50588 -410.50588 0.11186789 -0.071134755 -0.041221947 0.44796039 -410.50588 0 888700 -410.50588 -410.50588 2.2036354e-05 -0.00012202607 0.00016792707 2.0208056e-05 -410.50588 0 888800 -410.50588 -410.50588 7.2610132e-09 -2.7688367e-07 -5.2251085e-07 8.2117757e-07 -410.50588 0 888900 -410.50588 -410.50588 4.7922558e-09 2.6166056e-08 5.9318078e-09 -1.7721097e-08 -410.50588 0 888973 -410.50588 -410.50588 -5.8864463e-09 -1.4900811e-08 -1.0221157e-08 7.4626299e-09 -410.50588 0 Loop time of 0.456859 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.505021416 -410.505884485 -410.505884485 Force two-norm initial, final = 0.504335 1.68623e-11 Force max component initial, final = 0.328893 1.27388e-11 Final line search alpha, max atom move = 1 1.27388e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36188 | 0.36188 | 0.36188 | 0.0 | 79.21 Neigh | 0.030737 | 0.030737 | 0.030737 | 0.0 | 6.73 Comm | 0.016905 | 0.016905 | 0.016905 | 0.0 | 3.70 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.15 Other | | 0.04656 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888973 -410.53692 -410.53692 -89.265953 361.40029 -322.46669 -306.73146 -410.53692 0 889000 -410.53749 -410.53749 -43.217672 -9.2782463 -73.338628 -47.036142 -410.53749 0 889100 -410.53756 -410.53756 -0.50204821 -1.9652514 -1.4671669 1.9262737 -410.53756 0 889200 -410.53756 -410.53756 0.025386834 0.007144125 0.079052364 -0.010035986 -410.53756 0 889300 -410.53756 -410.53756 0.0064200128 0.048927214 -0.13453563 0.10486845 -410.53756 0 889400 -410.53756 -410.53756 0.00071163509 0.0085927546 -0.0086919101 0.0022340608 -410.53756 0 889469 -410.53756 -410.53756 -4.1931071e-05 -0.00044408419 -0.00025079256 0.00056908354 -410.53756 0 Loop time of 0.353308 on 1 procs for 496 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536921585 -410.537559025 -410.537559025 Force two-norm initial, final = 0.499192 6.63224e-07 Force max component initial, final = 0.30905 4.86695e-07 Final line search alpha, max atom move = 1 4.86695e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28084 | 0.28084 | 0.28084 | 0.0 | 79.49 Neigh | 0.022956 | 0.022956 | 0.022956 | 0.0 | 6.50 Comm | 0.012647 | 0.012647 | 0.012647 | 0.0 | 3.58 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.14 Other | | 0.03626 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889469 -410.56208 -410.56208 -158.08801 332.59649 -376.10599 -430.75454 -410.56208 0 889500 -410.56281 -410.56281 -1.4887904 -9.1943705 3.1071797 1.6208197 -410.56281 0 889600 -410.56289 -410.56289 -1.113448 -0.26948272 -0.94685704 -2.1240042 -410.56289 0 889700 -410.56289 -410.56289 0.92019259 1.6847018 -0.79953665 1.8754126 -410.56289 0 889800 -410.56289 -410.56289 0.71388954 1.5618252 0.69481718 -0.11497378 -410.56289 0 889900 -410.56289 -410.56289 1.2079243 1.7565371 1.0444302 0.82280543 -410.56289 0 890000 -410.56289 -410.56289 0.11345118 0.2945856 -0.046205298 0.091973236 -410.56289 0 890100 -410.56289 -410.56289 0.0076674168 -0.0087484582 0.0074719472 0.024278761 -410.56289 0 890200 -410.56289 -410.56289 -0.0082651617 -0.0088266447 -0.010382385 -0.0055864556 -410.56289 0 890300 -410.56289 -410.56289 -7.412267e-06 -7.2789844e-06 -7.3254427e-06 -7.6323738e-06 -410.56289 0 890400 -410.56289 -410.56289 -6.541778e-09 1.2661771e-08 -1.9014471e-08 -1.3272633e-08 -410.56289 0 890468 -410.56289 -410.56289 1.6570639e-09 5.3657811e-09 -1.104923e-09 7.1033373e-10 -410.56289 0 Loop time of 0.654522 on 1 procs for 999 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.562079893 -410.562892896 -410.562892896 Force two-norm initial, final = 0.572806 4.95994e-12 Force max component initial, final = 0.368333 4.58612e-12 Final line search alpha, max atom move = 1 4.58612e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54196 | 0.54196 | 0.54196 | 0.0 | 82.80 Neigh | 0.016614 | 0.016614 | 0.016614 | 0.0 | 2.54 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.50 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.15 Other | | 0.0719 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890468 -410.57545 -410.57545 -124.04865 339.77095 -399.37089 -312.54601 -410.57545 0 890500 -410.57589 -410.57589 -19.880152 13.347081 -27.161702 -45.825835 -410.57589 0 890600 -410.57595 -410.57595 0.63857812 0.1112123 5.9939236 -4.1894015 -410.57595 0 890700 -410.57596 -410.57596 -0.17641699 -0.15994932 -0.15524005 -0.21406159 -410.57596 0 890800 -410.57596 -410.57596 -0.026739087 -0.019664079 -0.030604556 -0.029948625 -410.57596 0 890900 -410.57596 -410.57596 -2.9523716e-05 -1.8944068e-05 -1.7127637e-05 -5.2499444e-05 -410.57596 0 891000 -410.57596 -410.57596 2.0336775e-09 -1.0792611e-07 2.1026246e-09 1.1192451e-07 -410.57596 0 891100 -410.57596 -410.57596 -4.912409e-09 -1.5139563e-08 -2.477486e-10 6.5008441e-10 -410.57596 0 891200 -410.57596 -410.57596 3.3358836e-09 3.5301092e-09 5.1052413e-09 1.3723003e-09 -410.57596 0 891208 -410.57596 -410.57596 -1.2111577e-09 1.8261192e-09 -1.1308258e-09 -4.3287665e-09 -410.57596 0 Loop time of 0.472405 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575449563 -410.575955513 -410.575955513 Force two-norm initial, final = 0.52539 4.3801e-12 Force max component initial, final = 0.341457 3.70128e-12 Final line search alpha, max atom move = 1 3.70128e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38699 | 0.38699 | 0.38699 | 0.0 | 81.92 Neigh | 0.017753 | 0.017753 | 0.017753 | 0.0 | 3.76 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 3.57 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.04 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.14 Other | | 0.04997 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891208 -410.56935 -410.56935 63.025556 407.08331 -376.85392 158.84728 -410.56935 0 891300 -410.56959 -410.56959 -2.3804275 -4.2855709 0.43785197 -3.2935634 -410.56959 0 891400 -410.56959 -410.56959 -0.3908701 -0.29521673 -0.096866796 -0.78052677 -410.56959 0 891500 -410.56959 -410.56959 0.54839489 0.60988499 0.036520171 0.99877951 -410.56959 0 891600 -410.56959 -410.56959 0.0088104418 0.23997103 -0.30265613 0.089116424 -410.56959 0 891700 -410.56959 -410.56959 0.0027777449 0.0018547881 0.0044311332 0.0020473135 -410.56959 0 891800 -410.56959 -410.56959 1.0963301e-06 0.00014872565 1.2480716e-05 -0.00015791738 -410.56959 0 891900 -410.56959 -410.56959 -4.950908e-08 -7.4958156e-07 9.6134377e-07 -3.6028945e-07 -410.56959 0 892000 -410.56959 -410.56959 6.835718e-10 -5.4157678e-09 -2.5296563e-10 7.7194488e-09 -410.56959 0 892100 -410.56959 -410.56959 1.4168972e-09 6.2836814e-09 -2.7291524e-10 -1.7600744e-09 -410.56959 0 892195 -410.56959 -410.56959 -2.3505318e-10 2.7010703e-10 7.4831335e-12 -9.827497e-10 -410.56959 0 Loop time of 0.655595 on 1 procs for 987 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569347513 -410.569590448 -410.569590448 Force two-norm initial, final = 0.494734 1.46203e-12 Force max component initial, final = 0.34802 8.40138e-13 Final line search alpha, max atom move = 1 8.40138e-13 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5483 | 0.5483 | 0.5483 | 0.0 | 83.63 Neigh | 0.0094228 | 0.0094228 | 0.0094228 | 0.0 | 1.44 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 3.46 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.16 Other | | 0.07402 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892195 -410.53958 -410.53958 138.45717 357.61658 -354.65162 412.40656 -410.53958 0 892200 -410.54016 -410.54016 -189.84865 -236.79974 -149.83233 -182.91389 -410.54016 0 892300 -410.54052 -410.54052 -0.23023755 0.3869898 -0.32068742 -0.75701504 -410.54052 0 892400 -410.54052 -410.54052 -0.63608867 -2.1604313 0.34443414 -0.09226888 -410.54052 0 892500 -410.54052 -410.54052 -0.039165776 -0.42399626 -0.33217928 0.63867821 -410.54052 0 892597 -410.54052 -410.54052 -0.0024804143 -0.0028189241 -0.0033409918 -0.001281327 -410.54052 0 Loop time of 0.265053 on 1 procs for 402 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539580909 -410.540520443 -410.540520443 Force two-norm initial, final = 0.565788 5.75749e-06 Force max component initial, final = 0.352585 2.85771e-06 Final line search alpha, max atom move = 1 2.85771e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20801 | 0.20801 | 0.20801 | 0.0 | 78.48 Neigh | 0.019204 | 0.019204 | 0.019204 | 0.0 | 7.25 Comm | 0.010006 | 0.010006 | 0.010006 | 0.0 | 3.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.14 Other | | 0.0274 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892597 -410.48566 -410.48566 207.17184 273.02985 -313.8639 662.34958 -410.48566 0 892600 -410.48593 -410.48593 208.04886 12.756958 134.58847 476.80115 -410.48593 0 892700 -410.48769 -410.48769 2.9281915 -4.2114783 9.0329932 3.9630597 -410.48769 0 892800 -410.48769 -410.48769 -0.71452499 -0.21899568 -1.1944652 -0.73011412 -410.48769 0 892900 -410.48769 -410.48769 -0.12236013 -0.15690597 0.10454134 -0.31471576 -410.48769 0 893000 -410.48769 -410.48769 -0.052002008 -0.045528296 -0.05581972 -0.054658007 -410.48769 0 893100 -410.48769 -410.48769 -0.00011053611 -0.00010320829 -0.00016267246 -6.5727577e-05 -410.48769 0 893200 -410.48769 -410.48769 -8.3993654e-08 -6.0589544e-07 3.4114241e-07 1.2772074e-08 -410.48769 0 893300 -410.48769 -410.48769 2.9958409e-09 4.3675784e-09 2.5041142e-09 2.11583e-09 -410.48769 0 893329 -410.48769 -410.48769 9.5332771e-09 8.2554047e-09 1.2904799e-08 7.4396273e-09 -410.48769 0 Loop time of 0.46371 on 1 procs for 732 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48565779 -410.487690079 -410.487690079 Force two-norm initial, final = 0.69091 1.46762e-11 Force max component initial, final = 0.566344 1.10391e-11 Final line search alpha, max atom move = 1 1.10391e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38125 | 0.38125 | 0.38125 | 0.0 | 82.22 Neigh | 0.016236 | 0.016236 | 0.016236 | 0.0 | 3.50 Comm | 0.016301 | 0.016301 | 0.016301 | 0.0 | 3.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.15 Other | | 0.04908 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893329 -410.40794 -410.40794 235.08967 145.86144 -269.36247 828.77005 -410.40794 0 893400 -410.41173 -410.41173 37.331041 43.778092 63.413504 4.8015267 -410.41173 0 893500 -410.41179 -410.41179 -6.6586008 -5.7925591 -5.6176657 -8.5655775 -410.41179 0 893600 -410.41179 -410.41179 0.882505 -2.2683526 2.7122223 2.2036454 -410.41179 0 893700 -410.41179 -410.41179 0.88033673 0.63923208 1.1674335 0.83434462 -410.41179 0 893800 -410.41179 -410.41179 0.021149179 -0.022494875 0.074102129 0.011840282 -410.41179 0 893900 -410.41179 -410.41179 0.0054446718 0.021153213 0.0012420486 -0.0060612461 -410.41179 0 894000 -410.41179 -410.41179 0.014645832 -0.019487107 0.0069706672 0.056453934 -410.41179 0 894100 -410.41179 -410.41179 -0.00021869731 0.00021801911 0.00070720234 -0.0015813134 -410.41179 0 894200 -410.41179 -410.41179 2.7463745e-08 -9.5118953e-08 -3.1855249e-07 4.9606268e-07 -410.41179 0 894229 -410.41179 -410.41179 2.0291122e-07 -6.8733849e-08 1.0554079e-07 5.7192673e-07 -410.41179 0 Loop time of 0.568592 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407935058 -410.411790859 -410.411790859 Force two-norm initial, final = 0.792639 5.01534e-10 Force max component initial, final = 0.708747 4.88984e-10 Final line search alpha, max atom move = 1 4.88984e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46809 | 0.46809 | 0.46809 | 0.0 | 82.32 Neigh | 0.018221 | 0.018221 | 0.018221 | 0.0 | 3.20 Comm | 0.020115 | 0.020115 | 0.020115 | 0.0 | 3.54 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.04 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.15 Other | | 0.06113 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894229 -410.31264 -410.31264 343.51594 51.128907 -173.94139 1153.3603 -410.31264 0 894300 -410.3188 -410.3188 -2.8820027 -6.1748363 -4.8690638 2.3978921 -410.3188 0 894400 -410.3189 -410.3189 -0.094292542 -1.0670971 -0.36724604 1.1514655 -410.3189 0 894500 -410.3189 -410.3189 -0.2195793 -0.44834025 -0.43939215 0.2289945 -410.3189 0 894600 -410.3189 -410.3189 -0.29673713 0.28515125 -0.56872351 -0.60663915 -410.3189 0 894700 -410.3189 -410.3189 -0.019466721 0.32954511 -0.14020705 -0.24773822 -410.3189 0 894800 -410.3189 -410.3189 -0.0073294456 0.08553483 -0.044184498 -0.063338669 -410.3189 0 894900 -410.3189 -410.3189 -0.0019925578 -0.03453311 0.010456583 0.018098854 -410.3189 0 895000 -410.3189 -410.3189 -0.021036302 -0.018920988 -0.028291978 -0.015895938 -410.3189 0 895100 -410.3189 -410.3189 -9.1667295e-06 1.8353664e-05 7.3960448e-06 -5.3249897e-05 -410.3189 0 895200 -410.3189 -410.3189 -2.5475255e-06 -3.1426644e-06 -2.2465297e-06 -2.2533824e-06 -410.3189 0 895300 -410.3189 -410.3189 1.3465007e-07 2.1028857e-07 8.4542358e-08 1.0911928e-07 -410.3189 0 895390 -410.3189 -410.3189 2.4226177e-09 3.2241742e-09 4.5726513e-09 -5.2897224e-10 -410.3189 0 Loop time of 0.742581 on 1 procs for 1161 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31263969 -410.318902908 -410.318902908 Force two-norm initial, final = 1.04417 4.97122e-12 Force max component initial, final = 0.986536 3.9129e-12 Final line search alpha, max atom move = 1 3.9129e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60762 | 0.60762 | 0.60762 | 0.0 | 81.83 Neigh | 0.027088 | 0.027088 | 0.027088 | 0.0 | 3.65 Comm | 0.026476 | 0.026476 | 0.026476 | 0.0 | 3.57 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.15 Other | | 0.08011 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895390 -410.20864 -410.20864 361.35235 -33.322082 -136.34479 1253.7239 -410.20864 0 895400 -410.21439 -410.21439 -77.170056 19.487671 -134.81686 -116.18098 -410.21439 0 895500 -410.21559 -410.21559 5.5744871 0.75624062 9.6607223 6.3064982 -410.21559 0 895600 -410.2156 -410.2156 3.6159584 1.1467533 4.8445241 4.8565979 -410.2156 0 895700 -410.2156 -410.2156 0.087102851 -1.1101779 -0.72647647 2.097963 -410.2156 0 895800 -410.2156 -410.2156 0.11118102 0.37323819 0.063208242 -0.10290337 -410.2156 0 895900 -410.2156 -410.2156 -0.013892446 -0.024119075 -0.064860768 0.047302505 -410.2156 0 896000 -410.2156 -410.2156 0.0012205664 0.085471563 0.0039842787 -0.085794142 -410.2156 0 896100 -410.2156 -410.2156 -0.034493769 0.26127919 -0.39457405 0.029813559 -410.2156 0 896123 -410.2156 -410.2156 -0.044784449 -0.056194785 -0.021312405 -0.056846157 -410.2156 0 Loop time of 0.502046 on 1 procs for 733 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208641777 -410.21559786 -410.21559786 Force two-norm initial, final = 1.13094 8.59877e-05 Force max component initial, final = 1.07271 4.86256e-05 Final line search alpha, max atom move = 1 4.86256e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39473 | 0.39473 | 0.39473 | 0.0 | 78.62 Neigh | 0.035537 | 0.035537 | 0.035537 | 0.0 | 7.08 Comm | 0.018489 | 0.018489 | 0.018489 | 0.0 | 3.68 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.15 Other | | 0.05241 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 93 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896123 -410.10043 -410.10043 353.61272 -101.08063 -110.97104 1272.8898 -410.10043 0 896200 -410.10764 -410.10764 -14.031275 -12.931356 24.178894 -53.341363 -410.10764 0 896300 -410.10773 -410.10773 0.16255086 0.12106687 -0.50830778 0.8748935 -410.10773 0 896400 -410.10773 -410.10773 -1.7955896 -3.9305443 -2.8098657 1.3536413 -410.10773 0 896500 -410.10773 -410.10773 0.03167902 0.02106659 -0.013042667 0.087013136 -410.10773 0 896600 -410.10773 -410.10773 0.033392513 0.030955631 0.037819654 0.031402253 -410.10773 0 896700 -410.10773 -410.10773 0.0023463269 0.0011452709 0.015449255 -0.009555545 -410.10773 0 896800 -410.10773 -410.10773 -0.0058869115 -0.0051617268 -0.0057832292 -0.0067157785 -410.10773 0 896900 -410.10773 -410.10773 1.4252652e-07 1.4384948e-07 1.4174969e-07 1.4198039e-07 -410.10773 0 897000 -410.10773 -410.10773 1.2997356e-08 -1.4241115e-08 2.4285974e-08 2.8947208e-08 -410.10773 0 897003 -410.10773 -410.10773 -8.7054011e-09 -3.8585789e-09 -8.358401e-09 -1.3899223e-08 -410.10773 0 Loop time of 0.558738 on 1 procs for 880 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.100433533 -410.107730064 -410.107730064 Force two-norm initial, final = 1.15147 1.54376e-11 Force max component initial, final = 1.08943 1.18932e-11 Final line search alpha, max atom move = 1 1.18932e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44984 | 0.44984 | 0.44984 | 0.0 | 80.51 Neigh | 0.029415 | 0.029415 | 0.029415 | 0.0 | 5.26 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 3.65 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.13 Other | | 0.05822 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897003 -409.99537 -409.99537 392.33464 -87.216594 -43.680337 1307.9009 -409.99537 0 897100 -410.00294 -410.00294 -2.9267548 -17.554238 -5.5347327 14.308707 -410.00294 0 897200 -410.00296 -410.00296 -0.90537815 -0.91818168 -1.6008918 -0.197061 -410.00296 0 897300 -410.00296 -410.00296 -0.027551768 0.002046801 -0.052147227 -0.032554878 -410.00296 0 897400 -410.00296 -410.00296 0.10614901 0.087434007 0.16216205 0.068850983 -410.00296 0 897500 -410.00296 -410.00296 3.2032664e-05 0.0001283223 0.00028111554 -0.00031333985 -410.00296 0 897593 -410.00296 -410.00296 8.0660773e-07 2.9773578e-07 1.0602961e-06 1.0617913e-06 -410.00296 0 Loop time of 0.398555 on 1 procs for 590 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.995372034 -410.002958396 -410.002958396 Force two-norm initial, final = 1.17731 2.47602e-09 Force max component initial, final = 1.11976 9.08891e-10 Final line search alpha, max atom move = 1 9.08891e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31662 | 0.31662 | 0.31662 | 0.0 | 79.44 Neigh | 0.024002 | 0.024002 | 0.024002 | 0.0 | 6.02 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 3.70 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.14 Other | | 0.04255 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897593 -409.89857 -409.89857 332.86031 -182.4275 -50.003883 1231.0123 -409.89857 0 897600 -409.90324 -409.90324 -34.116472 -101.93395 -67.874351 67.458886 -409.90324 0 897700 -409.90505 -409.90505 -7.7674903 -26.829975 -23.018454 26.545958 -409.90505 0 897800 -409.90507 -409.90507 -1.8517011 -2.2812235 3.3531693 -6.627049 -409.90507 0 897900 -409.90507 -409.90507 -0.85774605 -0.0091024238 -1.9245835 -0.6395522 -409.90507 0 898000 -409.90507 -409.90507 -0.42333915 -0.56539711 0.044189303 -0.74880965 -409.90507 0 898100 -409.90507 -409.90507 -0.042363408 -0.049896974 -0.04035104 -0.036842211 -409.90507 0 898200 -409.90507 -409.90507 -4.8709208e-05 -8.4860713e-05 -0.00042647348 0.00036520657 -409.90507 0 898300 -409.90507 -409.90507 -4.0841077e-07 -5.9458369e-07 -3.6225182e-07 -2.6839681e-07 -409.90507 0 898383 -409.90507 -409.90507 1.5360721e-08 1.7890302e-09 1.9460182e-09 4.2347116e-08 -409.90507 0 Loop time of 0.550164 on 1 procs for 790 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.898569493 -409.905072305 -409.905072305 Force two-norm initial, final = 1.11593 5.92661e-11 Force max component initial, final = 1.05431 3.62614e-11 Final line search alpha, max atom move = 1 3.62614e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44519 | 0.44519 | 0.44519 | 0.0 | 80.92 Neigh | 0.025525 | 0.025525 | 0.025525 | 0.0 | 4.64 Comm | 0.019724 | 0.019724 | 0.019724 | 0.0 | 3.59 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05884 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898383 -409.90892 -409.90892 -12.470977 -1.6964663 11.886792 -47.603255 -409.90892 0 898400 -409.90893 -409.90893 0.86191308 -0.3284568 2.5324574 0.38173864 -409.90893 0 898500 -409.90893 -409.90893 -0.17893911 -0.21275003 -0.16551657 -0.15855074 -409.90893 0 898600 -409.90893 -409.90893 -0.0020436948 0.0067613546 0.0044827839 -0.017375223 -409.90893 0 898700 -409.90893 -409.90893 0.0078289779 0.0071694617 0.0049084301 0.011409042 -409.90893 0 898800 -409.90893 -409.90893 7.5247919e-05 -7.823638e-05 0.00025020535 5.3774786e-05 -409.90893 0 898900 -409.90893 -409.90893 -3.1624241e-09 -3.5730277e-08 -1.8877334e-08 4.5120338e-08 -409.90893 0 898955 -409.90893 -409.90893 2.0665995e-08 -2.5219087e-08 8.6143247e-08 1.0738251e-09 -409.90893 0 Loop time of 0.377257 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.908920935 -409.90893137 -409.90893137 Force two-norm initial, final = 0.0439068 7.74005e-11 Force max component initial, final = 0.0407832 7.38001e-11 Final line search alpha, max atom move = 1 7.38001e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31918 | 0.31918 | 0.31918 | 0.0 | 84.60 Neigh | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.43 Comm | 0.013033 | 0.013033 | 0.013033 | 0.0 | 3.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.15 Other | | 0.04276 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898955 -409.81419 -409.81419 307.93697 -187.7721 -25.098347 1136.6814 -409.81419 0 899000 -409.81945 -409.81945 93.610777 29.862549 127.83337 123.13641 -409.81945 0 899100 -409.81965 -409.81965 -5.3536291 -5.3293767 -6.1147506 -4.61676 -409.81965 0 899200 -409.81966 -409.81966 -1.7150289 -0.81273403 -1.145936 -3.1864167 -409.81966 0 899300 -409.81966 -409.81966 0.043344008 0.3593702 0.6048562 -0.83419438 -409.81966 0 899400 -409.81966 -409.81966 -0.011165284 0.0079498651 -0.016959153 -0.024486564 -409.81966 0 899500 -409.81966 -409.81966 -1.6365976e-06 -1.5776541e-06 -1.8114119e-05 1.478198e-05 -409.81966 0 899600 -409.81966 -409.81966 5.7322497e-06 -9.5889306e-07 2.1968278e-05 -3.812636e-06 -409.81966 0 899700 -409.81966 -409.81966 -3.2578685e-08 -1.1263068e-08 -2.1855775e-08 -6.4617212e-08 -409.81966 0 899711 -409.81966 -409.81966 5.4928033e-09 -3.1187747e-09 5.6091863e-09 1.3987998e-08 -409.81966 0 Loop time of 0.51657 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.814188548 -409.819659213 -409.819659213 Force two-norm initial, final = 1.03151 3.56517e-11 Force max component initial, final = 0.973818 1.19818e-11 Final line search alpha, max atom move = 1 1.19818e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41443 | 0.41443 | 0.41443 | 0.0 | 80.23 Neigh | 0.026319 | 0.026319 | 0.026319 | 0.0 | 5.10 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 3.66 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.15 Other | | 0.056 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899711 -409.73647 -409.73647 275.61472 -177.69144 -9.289678 1013.8253 -409.73647 0 899800 -409.74078 -409.74078 4.631023 7.9768779 2.9837187 2.9324724 -409.74078 0 899900 -409.74078 -409.74078 -0.35066969 -0.18777394 -0.088007996 -0.77622713 -409.74078 0 900000 -409.74078 -409.74078 -0.08204223 -0.044586642 -0.15961679 -0.041923261 -409.74078 0 900029 -409.74078 -409.74078 0.067630193 0.055999914 0.0265779 0.12031276 -409.74078 0 Loop time of 0.220036 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.736470136 -409.740784792 -409.740784792 Force two-norm initial, final = 0.920631 0.00015274 Force max component initial, final = 0.868828 0.000103092 Final line search alpha, max atom move = 1 0.000103092 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16738 | 0.16738 | 0.16738 | 0.0 | 76.07 Neigh | 0.022169 | 0.022169 | 0.022169 | 0.0 | 10.08 Comm | 0.0081999 | 0.0081999 | 0.0081999 | 0.0 | 3.73 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.13 Other | | 0.02195 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 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 = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900029 -409.67047 -409.67047 237.23207 -156.88884 0.99948727 867.58557 -409.67047 0 900100 -409.67358 -409.67358 -0.21314355 -9.938623 -0.075287553 9.3744799 -409.67358 0 900200 -409.67361 -409.67361 -0.13032245 0.82623525 0.8503633 -2.0675659 -409.67361 0 900300 -409.67361 -409.67361 -0.014006946 0.1251311 0.139372 -0.30652394 -409.67361 0 900400 -409.67361 -409.67361 0.0065925172 0.02333984 0.0077309335 -0.011293222 -409.67361 0 900500 -409.67361 -409.67361 0.004395783 0.003322514 0.0085469276 0.0013179074 -409.67361 0 900600 -409.67361 -409.67361 6.3266298e-05 -0.00025820523 5.3384121e-05 0.00039462 -409.67361 0 900700 -409.67361 -409.67361 -1.9081348e-07 -2.9440121e-07 -3.4122807e-07 6.3188837e-08 -409.67361 0 900800 -409.67361 -409.67361 -6.8625481e-08 -3.2077691e-07 -1.0623906e-07 2.2113953e-07 -409.67361 0 900809 -409.67361 -409.67361 6.471973e-09 5.6116875e-09 7.4620831e-09 6.3421484e-09 -409.67361 0 Loop time of 0.541602 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.670465138 -409.673614442 -409.673614442 Force two-norm initial, final = 0.788071 1.68084e-11 Force max component initial, final = 0.743712 6.39803e-12 Final line search alpha, max atom move = 1 6.39803e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44096 | 0.44096 | 0.44096 | 0.0 | 81.42 Neigh | 0.022205 | 0.022205 | 0.022205 | 0.0 | 4.10 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 3.53 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.14 Other | | 0.05844 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900809 -409.61676 -409.61676 200.19884 -126.38709 17.072773 709.91083 -409.61676 0 900900 -409.61892 -409.61892 -1.9484794 -0.076726002 -0.87365857 -4.8950537 -409.61892 0 901000 -409.61892 -409.61892 0.16916257 0.019723717 0.0095041803 0.47825983 -409.61892 0 901100 -409.61892 -409.61892 -0.34033386 -0.29256661 -0.42246013 -0.30597484 -409.61892 0 901200 -409.61892 -409.61892 0.0010634679 -0.00033975322 -0.0068083391 0.010338496 -409.61892 0 901300 -409.61892 -409.61892 2.5250743e-05 3.0590411e-05 3.3265227e-05 1.1896592e-05 -409.61892 0 901400 -409.61892 -409.61892 2.3689685e-10 9.963236e-10 -3.0779775e-10 2.2164707e-11 -409.61892 0 901500 -409.61892 -409.61892 -7.4913931e-10 -9.1416167e-10 5.2905808e-09 -6.6238371e-09 -409.61892 0 901600 -409.61892 -409.61892 -6.0166182e-10 -3.6163384e-10 -1.0104582e-09 -4.3289343e-10 -409.61892 0 901605 -409.61892 -409.61892 1.4621465e-09 1.5348867e-09 3.4597332e-09 -6.081803e-10 -409.61892 0 Loop time of 0.531103 on 1 procs for 796 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.616756618 -409.618924734 -409.618924734 Force two-norm initial, final = 0.644465 3.53892e-12 Force max component initial, final = 0.608702 2.96701e-12 Final line search alpha, max atom move = 1 2.96701e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43545 | 0.43545 | 0.43545 | 0.0 | 81.99 Neigh | 0.017316 | 0.017316 | 0.017316 | 0.0 | 3.26 Comm | 0.018832 | 0.018832 | 0.018832 | 0.0 | 3.55 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.14 Other | | 0.05859 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901605 -409.57634 -409.57634 169.80227 -85.522798 45.728543 549.20105 -409.57634 0 901700 -409.57762 -409.57762 -0.3214355 5.6588689 -1.210438 -5.4127374 -409.57762 0 901800 -409.57762 -409.57762 -0.40470245 1.5752803 -0.75000312 -2.0393845 -409.57762 0 901900 -409.57762 -409.57762 -0.041161738 -0.36176018 0.86628353 -0.62800856 -409.57762 0 902000 -409.57762 -409.57762 -0.34692769 -0.28088436 -0.14424371 -0.61565498 -409.57762 0 902100 -409.57762 -409.57762 -0.00038728679 -0.00036380334 -0.00085095179 5.2894752e-05 -409.57762 0 902200 -409.57762 -409.57762 -0.0001465246 0.00021757339 -0.00043846562 -0.00021868158 -409.57762 0 902300 -409.57762 -409.57762 -4.5064478e-06 1.1077463e-06 -8.6307489e-06 -5.9963409e-06 -409.57762 0 902400 -409.57762 -409.57762 1.7001666e-09 -1.0705418e-10 1.2843185e-09 3.9232354e-09 -409.57762 0 902440 -409.57762 -409.57762 2.8090598e-09 3.4609627e-09 5.2150365e-09 -2.4881966e-10 -409.57762 0 Loop time of 0.513025 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576335995 -409.577619215 -409.577619215 Force two-norm initial, final = 0.498362 8.30516e-12 Force max component initial, final = 0.471011 4.47319e-12 Final line search alpha, max atom move = 1 4.47319e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42485 | 0.42485 | 0.42485 | 0.0 | 82.81 Neigh | 0.014988 | 0.014988 | 0.014988 | 0.0 | 2.92 Comm | 0.017961 | 0.017961 | 0.017961 | 0.0 | 3.50 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.15 Other | | 0.05431 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902440 -409.54869 -409.54869 101.6879 -59.540825 4.4469557 360.15756 -409.54869 0 902500 -409.54923 -409.54923 2.3212922 4.3162272 -1.7565528 4.4042022 -409.54923 0 902600 -409.54925 -409.54925 0.38250702 1.0711294 3.0980293 -3.0216377 -409.54925 0 902700 -409.54925 -409.54925 3.0526023 1.9237087 2.4305869 4.8035112 -409.54925 0 902800 -409.54925 -409.54925 -0.49398024 0.10820307 -1.1342072 -0.45593662 -409.54925 0 902900 -409.54925 -409.54925 -0.026965769 -0.021518039 -0.030517216 -0.028862051 -409.54925 0 902969 -409.54925 -409.54925 0.0035594314 0.0062239455 0.00071569631 0.0037386524 -409.54925 0 Loop time of 0.359631 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.548688882 -409.549247146 -409.549247146 Force two-norm initial, final = 0.326258 6.27382e-06 Force max component initial, final = 0.308937 5.33963e-06 Final line search alpha, max atom move = 1 5.33963e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29131 | 0.29131 | 0.29131 | 0.0 | 81.00 Neigh | 0.015845 | 0.015845 | 0.015845 | 0.0 | 4.41 Comm | 0.012879 | 0.012879 | 0.012879 | 0.0 | 3.58 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.14 Other | | 0.03899 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902969 -409.53421 -409.53421 120.98 87.542065 43.712437 231.68549 -409.53421 0 903000 -409.53443 -409.53443 -14.386091 -51.280855 25.935152 -17.812569 -409.53443 0 903100 -409.53444 -409.53444 8.6132445 10.942561 7.8798306 7.0173421 -409.53444 0 903200 -409.53444 -409.53444 -0.98672997 -1.190642 -1.4691202 -0.30042771 -409.53444 0 903300 -409.53444 -409.53444 -0.27438934 -0.29788814 -0.018719719 -0.50656015 -409.53444 0 903400 -409.53444 -409.53444 0.00048461031 -0.0021540157 -0.0020071177 0.0056149643 -409.53444 0 903500 -409.53444 -409.53444 -0.00094861223 -0.0010191789 -0.0011317697 -0.00069488809 -409.53444 0 903600 -409.53444 -409.53444 -1.0397311e-06 3.1877936e-06 2.5004809e-06 -8.8074679e-06 -409.53444 0 903700 -409.53444 -409.53444 -5.0249918e-09 -5.3700966e-08 -1.6546364e-08 5.5172355e-08 -409.53444 0 903703 -409.53444 -409.53444 -4.4350262e-08 -1.3045113e-07 1.0321502e-07 -1.0581467e-07 -409.53444 0 Loop time of 0.528956 on 1 procs for 734 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534206433 -409.534442922 -409.534442922 Force two-norm initial, final = 0.223679 1.72215e-10 Force max component initial, final = 0.198759 1.1192e-10 Final line search alpha, max atom move = 1 1.1192e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44063 | 0.44063 | 0.44063 | 0.0 | 83.30 Neigh | 0.021444 | 0.021444 | 0.021444 | 0.0 | 4.05 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 3.05 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.13 Other | | 0.04991 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903703 -409.53381 -409.53381 0.6770483 -0.3256828 -4.5642026 6.9210303 -409.53381 0 903800 -409.53384 -409.53384 1.6801589 2.9760743 -2.2441379 4.3085402 -409.53384 0 903900 -409.53384 -409.53384 -1.004606 -1.8978677 -0.96731427 -0.14863598 -409.53384 0 904000 -409.53384 -409.53384 0.0081579199 0.012435501 0.0025025396 0.0095357188 -409.53384 0 904100 -409.53384 -409.53384 6.5539688e-06 0.00013517311 -0.00010463015 -1.0881047e-05 -409.53384 0 904200 -409.53384 -409.53384 -2.8802153e-08 -2.1550097e-08 -2.7846946e-08 -3.7009417e-08 -409.53384 0 904300 -409.53384 -409.53384 -2.0455387e-09 -7.3310509e-10 4.143212e-10 -5.8178323e-09 -409.53384 0 904400 -409.53384 -409.53384 2.0100199e-09 2.8036193e-09 -5.3458838e-09 8.5723242e-09 -409.53384 0 904426 -409.53384 -409.53384 1.7680737e-09 9.5273657e-10 1.8853596e-09 2.466125e-09 -409.53384 0 Loop time of 0.413796 on 1 procs for 723 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.533814847 -409.533842678 -409.533842678 Force two-norm initial, final = 0.0214244 2.97012e-12 Force max component initial, final = 0.00773217 2.11588e-12 Final line search alpha, max atom move = 1 2.11588e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35243 | 0.35243 | 0.35243 | 0.0 | 85.17 Neigh | 0.0032248 | 0.0032248 | 0.0032248 | 0.0 | 0.78 Comm | 0.013949 | 0.013949 | 0.013949 | 0.0 | 3.37 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.15 Other | | 0.04348 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904426 -409.54708 -409.54708 -114.04237 -84.507152 -46.550356 -211.06961 -409.54708 0 904500 -409.54728 -409.54728 -1.6528174 -2.915917 2.5460885 -4.5886237 -409.54728 0 904600 -409.54728 -409.54728 -0.21164631 -1.5637906 0.1074506 0.82140103 -409.54728 0 904700 -409.54728 -409.54728 -0.2182705 -1.5859743 -0.17939709 1.1105599 -409.54728 0 904800 -409.54728 -409.54728 0.28592084 -0.03440837 0.83448537 0.057685521 -409.54728 0 904900 -409.54728 -409.54728 0.0085714538 0.0077489178 0.010703602 0.0072618419 -409.54728 0 905000 -409.54728 -409.54728 0.0003351128 -0.00051821592 0.00031665178 0.0012069025 -409.54728 0 905100 -409.54728 -409.54728 0.00075511342 0.00021570384 0.0011270492 0.00092258723 -409.54728 0 905200 -409.54728 -409.54728 3.6086239e-08 -8.4548903e-07 5.0621045e-07 4.475373e-07 -409.54728 0 905300 -409.54728 -409.54728 5.8245118e-09 -8.1317312e-09 1.2928112e-08 1.2677155e-08 -409.54728 0 905317 -409.54728 -409.54728 -5.4656913e-09 -1.111718e-08 1.5277267e-09 -6.8076205e-09 -409.54728 0 Loop time of 0.532301 on 1 procs for 891 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.547080098 -409.547281066 -409.547281066 Force two-norm initial, final = 0.20622 1.19405e-11 Force max component initial, final = 0.181094 9.53765e-12 Final line search alpha, max atom move = 1 9.53765e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44784 | 0.44784 | 0.44784 | 0.0 | 84.13 Neigh | 0.010361 | 0.010361 | 0.010361 | 0.0 | 1.95 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 3.39 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.15 Other | | 0.05511 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905317 -409.57395 -409.57395 -95.245277 56.61365 -9.218525 -333.13096 -409.57395 0 905400 -409.57445 -409.57445 1.8072911 2.3668743 2.2557917 0.79920732 -409.57445 0 905500 -409.57445 -409.57445 0.13882188 0.12613372 0.10679705 0.18353487 -409.57445 0 905600 -409.57445 -409.57445 -0.00086340518 -0.010670266 0.010852689 -0.0027726388 -409.57445 0 905700 -409.57445 -409.57445 -0.00039838682 -0.00040686723 -0.00039441142 -0.0003938818 -409.57445 0 905800 -409.57445 -409.57445 1.2554691e-07 8.7221148e-08 2.2161505e-07 6.7804535e-08 -409.57445 0 905900 -409.57445 -409.57445 1.1095643e-09 2.4831501e-10 3.006693e-09 7.3684772e-11 -409.57445 0 905923 -409.57445 -409.57445 -3.8027054e-10 8.9868081e-10 -1.5051221e-09 -5.3437032e-10 -409.57445 0 Loop time of 0.404368 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.573953816 -409.574453898 -409.574453898 Force two-norm initial, final = 0.302033 2.7749e-12 Force max component initial, final = 0.285789 1.29111e-12 Final line search alpha, max atom move = 1 1.29111e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33605 | 0.33605 | 0.33605 | 0.0 | 83.11 Neigh | 0.014645 | 0.014645 | 0.014645 | 0.0 | 3.62 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 3.32 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.13 Other | | 0.03962 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905923 -409.61329 -409.61329 -163.19448 78.466062 -57.96652 -510.08299 -409.61329 0 906000 -409.61445 -409.61445 25.573084 26.217124 4.7522567 45.749871 -409.61445 0 906100 -409.61447 -409.61447 0.26097933 0.77174313 0.27894168 -0.26774682 -409.61447 0 906200 -409.61447 -409.61447 -0.051613447 -0.031779178 0.0050132659 -0.12807443 -409.61447 0 906300 -409.61447 -409.61447 3.256361e-05 -0.0069540323 0.0066612664 0.00039045672 -409.61447 0 906400 -409.61447 -409.61447 6.3447443e-05 5.9444549e-05 6.1916721e-05 6.8981059e-05 -409.61447 0 906486 -409.61447 -409.61447 -7.3934493e-08 -8.9067214e-07 -7.1738346e-07 1.3862521e-06 -409.61447 0 Loop time of 0.352259 on 1 procs for 563 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61329479 -409.614472687 -409.614472687 Force two-norm initial, final = 0.463909 1.54726e-09 Force max component initial, final = 0.437546 1.18916e-09 Final line search alpha, max atom move = 1 1.18916e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28134 | 0.28134 | 0.28134 | 0.0 | 79.87 Neigh | 0.023466 | 0.023466 | 0.023466 | 0.0 | 6.66 Comm | 0.01268 | 0.01268 | 0.01268 | 0.0 | 3.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.13 Other | | 0.03421 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906486 -409.66582 -409.66582 -201.91035 109.07318 -53.766892 -661.03733 -409.66582 0 906500 -409.66749 -409.66749 -42.172348 9.848925 -143.39871 7.0327402 -409.66749 0 906600 -409.66781 -409.66781 -2.5588322 -3.9583802 -3.3241982 -0.39391822 -409.66781 0 906700 -409.66781 -409.66781 0.49123677 0.40967711 -0.39622561 1.4602588 -409.66781 0 906800 -409.66781 -409.66781 0.22417313 0.73698119 -0.52603632 0.46157452 -409.66781 0 906900 -409.66781 -409.66781 0.025008124 0.028616924 0.016575899 0.02983155 -409.66781 0 906972 -409.66781 -409.66781 0.0028336949 0.024536805 0.0038522548 -0.019887975 -409.66781 0 Loop time of 0.305298 on 1 procs for 486 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665822126 -409.667814916 -409.667814916 Force two-norm initial, final = 0.600329 2.73681e-05 Force max component initial, final = 0.566934 2.10369e-05 Final line search alpha, max atom move = 1 2.10369e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24364 | 0.24364 | 0.24364 | 0.0 | 79.80 Neigh | 0.020354 | 0.020354 | 0.020354 | 0.0 | 6.67 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 3.58 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.14 Other | | 0.02987 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906972 -409.73076 -409.73076 -217.12261 142.89711 -7.4647858 -786.80015 -409.73076 0 907000 -409.73344 -409.73344 4.3363644 7.9478704 2.7514218 2.3098011 -409.73344 0 907100 -409.73363 -409.73363 -0.22790677 -0.95988174 3.5160399 -3.2398784 -409.73363 0 907200 -409.73363 -409.73363 0.079596979 0.55835503 0.16721687 -0.48678096 -409.73363 0 907300 -409.73363 -409.73363 0.0039121034 0.4188761 0.25297722 -0.66011701 -409.73363 0 907400 -409.73363 -409.73363 0.21634454 0.31880116 0.14147238 0.18876007 -409.73363 0 907500 -409.73363 -409.73363 0.00045252804 -0.0099862202 0.013178527 -0.0018347223 -409.73363 0 907600 -409.73363 -409.73363 0.00016305164 -0.00010308911 0.00048571215 0.00010653187 -409.73363 0 907700 -409.73363 -409.73363 1.4770634e-06 -3.3412803e-06 3.2687299e-06 4.5037406e-06 -409.73363 0 907729 -409.73363 -409.73363 -1.085774e-07 1.1221532e-07 -5.2178567e-08 -3.8576895e-07 -409.73363 0 Loop time of 0.492459 on 1 procs for 757 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730756715 -409.733628846 -409.733628846 Force two-norm initial, final = 0.71458 4.16078e-10 Force max component initial, final = 0.674644 3.3081e-10 Final line search alpha, max atom move = 1 3.3081e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38946 | 0.38946 | 0.38946 | 0.0 | 79.09 Neigh | 0.019997 | 0.019997 | 0.019997 | 0.0 | 4.06 Comm | 0.016473 | 0.016473 | 0.016473 | 0.0 | 3.35 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.13 Other | | 0.06574 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907729 -409.80718 -409.80718 -250.09798 159.49193 1.2203729 -911.00626 -409.80718 0 907800 -409.81104 -409.81104 -3.572724 -4.4646618 -0.7190646 -5.5344456 -409.81104 0 907900 -409.8111 -409.8111 -5.5112575 -17.146232 -6.6880255 7.3004856 -409.8111 0 908000 -409.81111 -409.81111 -0.048365576 0.16570014 -0.5673652 0.25656834 -409.81111 0 908100 -409.81111 -409.81111 -0.1970546 -0.54825792 0.73053593 -0.77344181 -409.81111 0 908192 -409.81111 -409.81111 0.0024096519 -0.0036032354 0.0068388975 0.0039932936 -409.81111 0 Loop time of 0.303624 on 1 procs for 463 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.807181526 -409.811105984 -409.811105984 Force two-norm initial, final = 0.826894 1.06571e-05 Force max component initial, final = 0.780953 5.8612e-06 Final line search alpha, max atom move = 1 5.8612e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24354 | 0.24354 | 0.24354 | 0.0 | 80.21 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 5.94 Comm | 0.010765 | 0.010765 | 0.010765 | 0.0 | 3.55 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.14 Other | | 0.03078 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908192 -409.89478 -409.89478 -324.16146 138.29677 15.136164 -1125.9173 -409.89478 0 908200 -409.89869 -409.89869 56.203884 165.39997 -54.659361 57.87104 -409.89869 0 908300 -409.90037 -409.90037 3.9588048 3.1465558 17.187752 -8.4578931 -409.90037 0 908400 -409.90037 -409.90037 0.11249438 3.260957 -0.7132122 -2.2102617 -409.90037 0 908500 -409.90037 -409.90037 -0.018658797 -0.44183118 0.1311961 0.25465869 -409.90037 0 908600 -409.90037 -409.90037 -0.50115868 -0.57439401 -0.36740973 -0.5616723 -409.90037 0 908700 -409.90037 -409.90037 0.0028489105 0.0021402859 0.0044423892 0.0019640564 -409.90037 0 908800 -409.90037 -409.90037 8.0720797e-06 2.6203538e-05 7.5160957e-05 -7.7148256e-05 -409.90037 0 908866 -409.90037 -409.90037 -4.7285282e-08 -5.1035293e-06 3.6460325e-06 1.315641e-06 -409.90037 0 Loop time of 0.457756 on 1 procs for 674 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894779068 -409.900374879 -409.900374879 Force two-norm initial, final = 1.00973 5.5434e-09 Force max component initial, final = 0.964916 4.37143e-09 Final line search alpha, max atom move = 1 4.37143e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3624 | 0.3624 | 0.3624 | 0.0 | 79.17 Neigh | 0.029865 | 0.029865 | 0.029865 | 0.0 | 6.52 Comm | 0.016411 | 0.016411 | 0.016411 | 0.0 | 3.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.14 Other | | 0.04833 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908866 -409.99329 -409.99329 -363.9911 110.63475 24.863014 -1227.4711 -409.99329 0 908900 -409.9996 -409.9996 69.008194 17.734868 123.67137 65.618347 -409.9996 0 909000 -410.00004 -410.00004 -36.175875 -62.315846 -46.789941 0.57816279 -410.00004 0 909100 -410.00008 -410.00008 -0.59727292 1.5687427 -2.3181811 -1.0423804 -410.00008 0 909200 -410.00008 -410.00008 -0.30947783 -0.64300897 -1.4972084 1.2117838 -410.00008 0 909300 -410.00008 -410.00008 -0.10197562 -0.10055143 -0.044315341 -0.16106008 -410.00008 0 909400 -410.00008 -410.00008 -0.026648421 -0.014366554 -0.023760705 -0.041818005 -410.00008 0 909500 -410.00008 -410.00008 -0.0023725939 0.00077451661 -0.0040742539 -0.0038180445 -410.00008 0 909600 -410.00008 -410.00008 -2.8448435e-06 2.3813029e-05 -2.6758146e-05 -5.5894136e-06 -410.00008 0 909700 -410.00008 -410.00008 -3.6204078e-09 1.7563225e-09 -4.1081275e-09 -8.5094183e-09 -410.00008 0 909740 -410.00008 -410.00008 -1.3409351e-08 -1.9911125e-08 -1.24472e-08 -7.8697288e-09 -410.00008 0 Loop time of 0.565025 on 1 procs for 874 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993290835 -410.000079986 -410.000079986 Force two-norm initial, final = 1.0979 2.224e-11 Force max component initial, final = 1.05159 1.70483e-11 Final line search alpha, max atom move = 1 1.70483e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44558 | 0.44558 | 0.44558 | 0.0 | 78.86 Neigh | 0.043029 | 0.043029 | 0.043029 | 0.0 | 7.62 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 3.60 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.13 Other | | 0.05518 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 127 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909740 -410.10007 -410.10007 -346.07624 101.69633 43.055256 -1182.9803 -410.10007 0 909800 -410.10681 -410.10681 -28.929469 -4.3848941 -43.349378 -39.054134 -410.10681 0 909900 -410.10707 -410.10707 2.6777356 7.8044718 -10.495552 10.724286 -410.10707 0 910000 -410.10707 -410.10707 -0.073483574 -0.55772383 0.3453632 -0.0080900823 -410.10707 0 910100 -410.10707 -410.10707 -0.00043537968 0.01327919 0.040768668 -0.055353997 -410.10707 0 910200 -410.10707 -410.10707 -0.0042368944 -0.0046119033 -0.0030611585 -0.0050376214 -410.10707 0 910300 -410.10707 -410.10707 -5.5352823e-05 -5.0897683e-05 -5.585803e-05 -5.9302755e-05 -410.10707 0 910400 -410.10707 -410.10707 -1.3016702e-06 -1.6151336e-06 -1.6480567e-06 -6.4182032e-07 -410.10707 0 910500 -410.10707 -410.10707 1.0152443e-08 -2.4913061e-09 -2.4744275e-08 5.7692911e-08 -410.10707 0 910589 -410.10707 -410.10707 2.4619552e-09 3.8232853e-09 1.4872213e-09 2.0753589e-09 -410.10707 0 Loop time of 0.557837 on 1 procs for 849 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.100070111 -410.107071543 -410.107071543 Force two-norm initial, final = 1.06422 4.17563e-12 Force max component initial, final = 1.0131 3.2724e-12 Final line search alpha, max atom move = 1 3.2724e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44283 | 0.44283 | 0.44283 | 0.0 | 79.38 Neigh | 0.039556 | 0.039556 | 0.039556 | 0.0 | 7.09 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 3.53 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.14 Other | | 0.05485 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910589 -410.21044 -410.21044 -304.21991 94.533379 72.293619 -1079.4867 -410.21044 0 910600 -410.21608 -410.21608 307.42547 351.57351 256.2602 314.4427 -410.21608 0 910700 -410.21728 -410.21728 5.4514167 21.527314 -9.9011096 4.7280455 -410.21728 0 910800 -410.21731 -410.21731 4.9030425 3.5464887 4.127502 7.0351367 -410.21731 0 910900 -410.21731 -410.21731 0.21315118 -0.0283929 0.41885202 0.24899443 -410.21731 0 911000 -410.21731 -410.21731 -0.00082066446 0.11196041 0.044122784 -0.15854519 -410.21731 0 911100 -410.21731 -410.21731 -0.0025410647 0.086041115 0.032819759 -0.12648407 -410.21731 0 911200 -410.21731 -410.21731 -0.0011525781 0.00046571295 -2.6001488e-06 -0.0039208472 -410.21731 0 911300 -410.21731 -410.21731 6.986293e-05 7.3131286e-05 7.1125367e-05 6.5332138e-05 -410.21731 0 911400 -410.21731 -410.21731 1.6864332e-09 -2.9518708e-09 1.3913363e-10 7.8720367e-09 -410.21731 0 911425 -410.21731 -410.21731 -4.4234131e-09 -2.735608e-08 9.0422592e-09 5.0435821e-09 -410.21731 0 Loop time of 0.550441 on 1 procs for 836 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.210440718 -410.217308499 -410.217308499 Force two-norm initial, final = 0.979843 2.52389e-11 Force max component initial, final = 0.924134 2.34065e-11 Final line search alpha, max atom move = 1 2.34065e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4373 | 0.4373 | 0.4373 | 0.0 | 79.45 Neigh | 0.036894 | 0.036894 | 0.036894 | 0.0 | 6.70 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 3.63 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.14 Other | | 0.05538 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911425 -410.31818 -410.31818 -272.77698 66.390088 132.68245 -1017.4035 -410.31818 0 911500 -410.32393 -410.32393 -12.008677 -24.047132 -10.341779 -1.6371209 -410.32393 0 911600 -410.32399 -410.32399 -1.819738 -0.45258779 -0.09397357 -4.9126526 -410.32399 0 911700 -410.32399 -410.32399 0.26760287 0.19762708 0.26335747 0.34182408 -410.32399 0 911800 -410.32399 -410.32399 -0.30197328 -0.28473746 -0.31376077 -0.30742162 -410.32399 0 911900 -410.32399 -410.32399 9.4212014e-06 0.0003649852 -0.00037056875 3.3847156e-05 -410.32399 0 912000 -410.32399 -410.32399 3.1658504e-06 2.1320372e-06 5.2137779e-06 2.151736e-06 -410.32399 0 912100 -410.32399 -410.32399 -8.145947e-09 -6.589867e-09 -1.3080191e-08 -4.7677828e-09 -410.32399 0 912168 -410.32399 -410.32399 1.7829187e-08 3.5510244e-08 1.2651275e-08 5.3260419e-09 -410.32399 0 Loop time of 0.479084 on 1 procs for 743 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318176595 -410.323989868 -410.323989868 Force two-norm initial, final = 0.927952 3.33059e-11 Force max component initial, final = 0.8707 3.03763e-11 Final line search alpha, max atom move = 1 3.03763e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3716 | 0.3716 | 0.3716 | 0.0 | 77.56 Neigh | 0.043943 | 0.043943 | 0.043943 | 0.0 | 9.17 Comm | 0.017354 | 0.017354 | 0.017354 | 0.0 | 3.62 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.13 Other | | 0.04545 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912168 -410.41548 -410.41548 -236.26356 -6.6482041 183.46525 -885.60772 -410.41548 0 912200 -410.42 -410.42 -18.330628 2.7107704 -18.646196 -39.056458 -410.42 0 912300 -410.4203 -410.4203 -0.56427231 -0.85915466 2.163824 -2.9974863 -410.4203 0 912400 -410.42031 -410.42031 -0.54644177 -1.0533834 -0.26747596 -0.31846595 -410.42031 0 912500 -410.42031 -410.42031 -0.23083699 -0.039105561 -0.12493926 -0.52846615 -410.42031 0 912600 -410.42031 -410.42031 0.0090654408 0.022992386 0.15831645 -0.15411252 -410.42031 0 912700 -410.42031 -410.42031 -0.0062229405 -0.016477565 -0.004870964 0.0026797078 -410.42031 0 912800 -410.42031 -410.42031 -7.6726663e-05 -2.8638615e-05 -2.4527071e-05 -0.0001770143 -410.42031 0 912900 -410.42031 -410.42031 -4.0231044e-07 -8.5340641e-07 -1.1160889e-06 7.6256393e-07 -410.42031 0 912966 -410.42031 -410.42031 -4.2418001e-08 -1.2100802e-07 7.0124087e-08 -7.6370069e-08 -410.42031 0 Loop time of 0.478552 on 1 procs for 798 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415476102 -410.420306945 -410.420306945 Force two-norm initial, final = 0.817163 1.37453e-10 Force max component initial, final = 0.757719 1.03496e-10 Final line search alpha, max atom move = 1 1.03496e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3927 | 0.3927 | 0.3927 | 0.0 | 82.06 Neigh | 0.020704 | 0.020704 | 0.020704 | 0.0 | 4.33 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 3.48 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.14 Other | | 0.04773 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912966 -410.49641 -410.49641 -185.59729 -93.633134 239.86111 -703.01986 -410.49641 0 913000 -410.49929 -410.49929 -40.262176 6.3946631 -78.953172 -48.22802 -410.49929 0 913100 -410.49942 -410.49942 0.57086922 0.88115171 0.54306747 0.28838847 -410.49942 0 913200 -410.49942 -410.49942 -2.5177858 -2.402506 -4.3206124 -0.83023911 -410.49942 0 913300 -410.49942 -410.49942 -0.45169728 -0.64966654 -0.16642942 -0.53899589 -410.49942 0 913400 -410.49942 -410.49942 0.12703441 0.22693116 0.07049336 0.083678707 -410.49942 0 913500 -410.49942 -410.49942 0.32278985 0.39125917 -0.18246374 0.75957412 -410.49942 0 913600 -410.49942 -410.49942 0.39608897 0.1829385 0.45706093 0.54826746 -410.49942 0 913700 -410.49942 -410.49942 0.12431588 0.11292789 0.08505482 0.17496492 -410.49942 0 913800 -410.49942 -410.49942 2.2474622e-05 2.0173286e-05 2.2714315e-05 2.4536265e-05 -410.49942 0 913900 -410.49942 -410.49942 4.7543953e-09 8.3044379e-09 -1.7450113e-08 2.3408861e-08 -410.49942 0 913919 -410.49942 -410.49942 7.809056e-09 1.4379286e-08 6.2895083e-09 2.7583736e-09 -410.49942 0 Loop time of 0.569986 on 1 procs for 953 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496412744 -410.499416965 -410.499416965 Force two-norm initial, final = 0.675431 1.40692e-11 Force max component initial, final = 0.601354 1.22977e-11 Final line search alpha, max atom move = 1 1.22977e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46627 | 0.46627 | 0.46627 | 0.0 | 81.80 Neigh | 0.026414 | 0.026414 | 0.026414 | 0.0 | 4.63 Comm | 0.019732 | 0.019732 | 0.019732 | 0.0 | 3.46 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.14 Other | | 0.0566 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913919 -410.55412 -410.55412 -164.00324 -220.53359 293.69368 -565.16982 -410.55412 0 914000 -410.55587 -410.55587 -3.900522 -2.6626413 -7.2287077 -1.8102171 -410.55587 0 914100 -410.55588 -410.55588 -4.8716459 -11.295158 3.8723166 -7.1920961 -410.55588 0 914200 -410.55589 -410.55589 -0.84405167 -0.98732973 -1.2049845 -0.33984073 -410.55589 0 914300 -410.55589 -410.55589 -0.040833855 -0.0043869371 -0.018992418 -0.099122211 -410.55589 0 914323 -410.55589 -410.55589 0.11254874 0.076314624 0.16126722 0.10006438 -410.55589 0 Loop time of 0.261984 on 1 procs for 404 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.554124485 -410.555885694 -410.555885694 Force two-norm initial, final = 0.597847 0.000195437 Force max component initial, final = 0.483365 0.00013787 Final line search alpha, max atom move = 1 0.00013787 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19869 | 0.19869 | 0.19869 | 0.0 | 75.84 Neigh | 0.028424 | 0.028424 | 0.028424 | 0.0 | 10.85 Comm | 0.0097311 | 0.0097311 | 0.0097311 | 0.0 | 3.71 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.12 Other | | 0.02475 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914323 -410.58631 -410.58631 -90.595493 -302.45975 340.298 -309.62473 -410.58631 0 914400 -410.58691 -410.58691 -4.2823838 -7.2479983 4.3765864 -9.9757394 -410.58691 0 914500 -410.58692 -410.58692 0.92680046 1.8565525 0.39746199 0.52638685 -410.58692 0 914600 -410.58692 -410.58692 2.1716305 0.93774157 4.3738542 1.2032956 -410.58692 0 914700 -410.58692 -410.58692 0.2502705 -0.12536073 0.29151814 0.58465409 -410.58692 0 914800 -410.58692 -410.58692 -0.0012517832 0.056836898 -0.016029538 -0.04456271 -410.58692 0 914900 -410.58692 -410.58692 0.00052563918 -0.00090852372 0.0036904489 -0.0012050076 -410.58692 0 915000 -410.58692 -410.58692 5.3572228e-07 2.8506331e-05 -4.6756188e-05 1.9857024e-05 -410.58692 0 915100 -410.58692 -410.58692 -8.8473523e-09 -1.0586515e-07 1.0563946e-07 -2.6316359e-08 -410.58692 0 915200 -410.58692 -410.58692 6.7829299e-10 5.3101723e-10 9.6513545e-10 5.387263e-10 -410.58692 0 915238 -410.58692 -410.58692 4.7022712e-09 2.8645782e-09 1.0965573e-08 2.7666243e-10 -410.58692 0 Loop time of 0.532117 on 1 procs for 915 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.586312021 -410.586920655 -410.586920655 Force two-norm initial, final = 0.479197 9.79808e-12 Force max component initial, final = 0.291005 9.37361e-12 Final line search alpha, max atom move = 1 9.37361e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44552 | 0.44552 | 0.44552 | 0.0 | 83.73 Neigh | 0.014262 | 0.014262 | 0.014262 | 0.0 | 2.68 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 3.38 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.13 Other | | 0.05351 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915238 -410.5934 -410.5934 -19.32908 -363.71548 370.64356 -64.915321 -410.5934 0 915300 -410.59354 -410.59354 0.30152199 -0.37070288 -3.0454318 4.3207006 -410.59354 0 915400 -410.59354 -410.59354 1.1062039 1.9070672 0.067927754 1.3436168 -410.59354 0 915500 -410.59354 -410.59354 -0.67753419 -0.21335669 -0.90994319 -0.9093027 -410.59354 0 915600 -410.59354 -410.59354 -0.010155033 -0.0077374435 -0.10543702 0.082709361 -410.59354 0 915700 -410.59354 -410.59354 0.011981171 0.020293045 -0.00017041962 0.015820889 -410.59354 0 915800 -410.59354 -410.59354 0.0020995749 0.00093472049 0.0040630491 0.0013009551 -410.59354 0 915870 -410.59354 -410.59354 1.9753687e-05 0.00015524731 -0.0002014767 0.00010549045 -410.59354 0 Loop time of 0.369287 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.593395517 -410.593539126 -410.593539126 Force two-norm initial, final = 0.448249 4.36573e-07 Force max component initial, final = 0.316933 1.72222e-07 Final line search alpha, max atom move = 1 1.72222e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31395 | 0.31395 | 0.31395 | 0.0 | 85.01 Neigh | 0.0037801 | 0.0037801 | 0.0037801 | 0.0 | 1.02 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 3.33 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.14 Other | | 0.03866 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915870 -410.57967 -410.57967 41.321004 -396.25521 380.37105 139.84717 -410.57967 0 915900 -410.57989 -410.57989 3.6867988 3.6788067 4.4671153 2.9144746 -410.57989 0 916000 -410.57989 -410.57989 -0.93874072 -3.12855 0.40864503 -0.096317172 -410.57989 0 916100 -410.57989 -410.57989 -0.30643422 -0.15164202 -0.11724004 -0.65042059 -410.57989 0 916200 -410.57989 -410.57989 -0.38387894 -0.2957942 -0.95981363 0.10397102 -410.57989 0 916300 -410.57989 -410.57989 -0.06001624 -0.14222518 0.018344487 -0.056168023 -410.57989 0 916400 -410.57989 -410.57989 0.16535834 0.12361678 0.033818352 0.33863987 -410.57989 0 916500 -410.57989 -410.57989 -0.038148343 0.007772025 -0.077836412 -0.044380641 -410.57989 0 916600 -410.57989 -410.57989 0.00030304149 0.0034520916 -0.00013622789 -0.0024067393 -410.57989 0 916700 -410.57989 -410.57989 -4.3613174e-07 -6.0766722e-07 -5.3889164e-07 -1.6183635e-07 -410.57989 0 916800 -410.57989 -410.57989 3.8292292e-09 7.1798053e-09 7.1946795e-09 -2.8867972e-09 -410.57989 0 916833 -410.57989 -410.57989 -2.3342503e-09 -1.943793e-09 -4.3436885e-09 -7.1526941e-10 -410.57989 0 Loop time of 0.654095 on 1 procs for 963 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.579671009 -410.579893135 -410.579893135 Force two-norm initial, final = 0.486461 5.80108e-12 Force max component initial, final = 0.338829 3.71316e-12 Final line search alpha, max atom move = 1 3.71316e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55947 | 0.55947 | 0.55947 | 0.0 | 85.53 Neigh | 0.0060112 | 0.0060112 | 0.0060112 | 0.0 | 0.92 Comm | 0.020748 | 0.020748 | 0.020748 | 0.0 | 3.17 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.14 Other | | 0.06679 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916833 -410.55149 -410.55149 85.266741 -398.04554 368.37216 285.4736 -410.55149 0 916900 -410.552 -410.552 -16.015352 -21.897814 -26.35285 0.20460828 -410.552 0 917000 -410.55201 -410.55201 0.20472262 -0.38392984 -0.22125607 1.2193538 -410.55201 0 917100 -410.55201 -410.55201 0.075138233 0.1151644 0.079182936 0.031067365 -410.55201 0 917200 -410.55201 -410.55201 0.00037134818 0.0048189788 0.0025311158 -0.0062360501 -410.55201 0 917300 -410.55201 -410.55201 3.7862429e-06 -0.00013138585 6.328868e-05 7.9455894e-05 -410.55201 0 917400 -410.55201 -410.55201 5.0640623e-07 2.2540375e-07 1.8961678e-06 -6.0235285e-07 -410.55201 0 917500 -410.55201 -410.55201 -1.3710298e-08 -8.9992239e-08 7.7373148e-08 -2.8511802e-08 -410.55201 0 917595 -410.55201 -410.55201 7.677768e-09 6.3644702e-09 1.0536324e-08 6.1325098e-09 -410.55201 0 Loop time of 0.480361 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.551488339 -410.552005864 -410.552005864 Force two-norm initial, final = 0.530236 1.25345e-11 Force max component initial, final = 0.34037 9.00778e-12 Final line search alpha, max atom move = 1 9.00778e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40156 | 0.40156 | 0.40156 | 0.0 | 83.60 Neigh | 0.010637 | 0.010637 | 0.010637 | 0.0 | 2.21 Comm | 0.01631 | 0.01631 | 0.01631 | 0.0 | 3.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.14 Other | | 0.05107 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917595 -410.5156 -410.5156 110.3411 -371.95374 337.1596 365.81742 -410.5156 0 917600 -410.51613 -410.51613 -158.5716 -309.77415 51.116108 -217.05678 -410.51613 0 917700 -410.51634 -410.51634 -0.31299727 -0.90132776 -0.53815091 0.50048685 -410.51634 0 917800 -410.51635 -410.51635 0.93631145 1.7109421 -0.064259378 1.1622517 -410.51635 0 917900 -410.51635 -410.51635 0.0034563549 -0.21882233 0.42820859 -0.1990172 -410.51635 0 918000 -410.51635 -410.51635 0.0038334797 0.064699427 0.014055233 -0.06725422 -410.51635 0 918100 -410.51635 -410.51635 -0.0085338135 0.0015161546 -0.015915395 -0.0112022 -410.51635 0 918145 -410.51635 -410.51635 0.00037254962 -0.00077274453 0.0068405922 -0.0049501988 -410.51635 0 Loop time of 0.340642 on 1 procs for 550 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515600744 -410.516347011 -410.516347011 Force two-norm initial, final = 0.5409 8.12618e-06 Force max component initial, final = 0.318078 5.84896e-06 Final line search alpha, max atom move = 1 5.84896e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27427 | 0.27427 | 0.27427 | 0.0 | 80.51 Neigh | 0.019962 | 0.019962 | 0.019962 | 0.0 | 5.86 Comm | 0.012095 | 0.012095 | 0.012095 | 0.0 | 3.55 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.15 Other | | 0.03371 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918145 -410.478 -410.478 117.59896 -323.6305 291.1279 385.29947 -410.478 0 918200 -410.47876 -410.47876 -1.4247702 4.2466434 -21.336 12.815047 -410.47876 0 918300 -410.47878 -410.47878 0.42656802 1.3295304 -0.24841063 0.19858426 -410.47878 0 918400 -410.47878 -410.47878 0.66796827 0.38945346 0.15713657 1.4573148 -410.47878 0 918500 -410.47878 -410.47878 0.0037765023 0.024983586 0.0019642945 -0.015618374 -410.47878 0 918600 -410.47878 -410.47878 -0.00033227587 -0.0010077809 -0.0012462723 0.0012572256 -410.47878 0 918700 -410.47878 -410.47878 -1.0202949e-05 -2.7552612e-05 5.4654961e-06 -8.5217307e-06 -410.47878 0 918800 -410.47878 -410.47878 -1.3752492e-07 -2.0448909e-06 2.8026932e-06 -1.1703771e-06 -410.47878 0 918900 -410.47878 -410.47878 -1.4097908e-07 -1.3048087e-07 -1.1281662e-07 -1.7963975e-07 -410.47878 0 919000 -410.47878 -410.47878 -1.0639681e-08 -1.0978721e-08 -9.7304256e-09 -1.1209895e-08 -410.47878 0 919025 -410.47878 -410.47878 1.1500939e-08 1.0519089e-08 1.4108565e-08 9.8751623e-09 -410.47878 0 Loop time of 0.548097 on 1 procs for 880 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.477998602 -410.478780693 -410.478780693 Force two-norm initial, final = 0.508447 2.11735e-11 Force max component initial, final = 0.329518 1.2065e-11 Final line search alpha, max atom move = 1 1.2065e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45581 | 0.45581 | 0.45581 | 0.0 | 83.16 Neigh | 0.015346 | 0.015346 | 0.015346 | 0.0 | 2.80 Comm | 0.019155 | 0.019155 | 0.019155 | 0.0 | 3.49 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.14 Other | | 0.05684 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919025 -410.44339 -410.44339 110.01061 -259.367 234.93358 354.46525 -410.44339 0 919100 -410.44403 -410.44403 8.3946596 10.222016 9.0392605 5.9227019 -410.44403 0 919200 -410.44403 -410.44403 -0.29069383 -0.24345835 -0.37773263 -0.25089052 -410.44403 0 919300 -410.44403 -410.44403 -0.007179731 -0.019439572 0.0033154592 -0.0054150807 -410.44403 0 919400 -410.44403 -410.44403 -0.0002476599 -0.0033193432 -0.0032355944 0.005811958 -410.44403 0 919500 -410.44403 -410.44403 -3.7339977e-08 2.5178927e-07 -1.1434187e-06 7.796095e-07 -410.44403 0 919600 -410.44403 -410.44403 3.4620291e-08 1.6969761e-08 2.8321484e-08 5.8569626e-08 -410.44403 0 919650 -410.44403 -410.44403 -2.5163182e-09 3.3227244e-09 -5.385601e-09 -5.486078e-09 -410.44403 0 Loop time of 0.376363 on 1 procs for 625 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443394814 -410.444034514 -410.444034514 Force two-norm initial, final = 0.436937 7.73951e-12 Force max component initial, final = 0.303174 4.69183e-12 Final line search alpha, max atom move = 1 4.69183e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31394 | 0.31394 | 0.31394 | 0.0 | 83.41 Neigh | 0.0099337 | 0.0099337 | 0.0099337 | 0.0 | 2.64 Comm | 0.012762 | 0.012762 | 0.012762 | 0.0 | 3.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.14 Other | | 0.0391 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919650 -410.41522 -410.41522 113.04675 -136.50762 177.54004 298.10783 -410.41522 0 919700 -410.41565 -410.41565 19.511865 22.117464 13.943025 22.475105 -410.41565 0 919800 -410.41566 -410.41566 -0.6330829 -0.33793943 -0.71575985 -0.84554941 -410.41566 0 919900 -410.41566 -410.41566 -0.13714964 0.52398464 -0.88087699 -0.054556569 -410.41566 0 920000 -410.41566 -410.41566 -0.0044855659 0.013695936 -0.018948608 -0.0082040258 -410.41566 0 920100 -410.41566 -410.41566 -0.0039678952 -0.0042273283 -0.0034099162 -0.0042664412 -410.41566 0 920173 -410.41566 -410.41566 5.186066e-05 4.7829142e-05 4.957521e-05 5.8177629e-05 -410.41566 0 Loop time of 0.325124 on 1 procs for 523 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415223565 -410.415656923 -410.415656923 Force two-norm initial, final = 0.328936 1.09341e-07 Force max component initial, final = 0.254993 4.9761e-08 Final line search alpha, max atom move = 1 4.9761e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26174 | 0.26174 | 0.26174 | 0.0 | 80.51 Neigh | 0.019103 | 0.019103 | 0.019103 | 0.0 | 5.88 Comm | 0.011482 | 0.011482 | 0.011482 | 0.0 | 3.53 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.13 Other | | 0.03228 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920173 -410.39731 -410.39731 110.2398 -3.1257044 116.46578 217.37933 -410.39731 0 920200 -410.39753 -410.39753 2.8765035 7.0401626 -3.9252417 5.5145897 -410.39753 0 920300 -410.39755 -410.39755 1.7079847 -0.98551662 3.0354389 3.0740318 -410.39755 0 920400 -410.39755 -410.39755 0.30343831 -0.41622051 0.90095781 0.42557762 -410.39755 0 920500 -410.39755 -410.39755 0.021835398 -0.031846909 0.065573857 0.031779248 -410.39755 0 920600 -410.39755 -410.39755 2.4406282e-06 4.8816705e-07 -6.9111024e-06 1.374482e-05 -410.39755 0 920700 -410.39755 -410.39755 3.1655539e-08 4.0952691e-08 4.7321726e-08 6.692201e-09 -410.39755 0 920730 -410.39755 -410.39755 3.382406e-08 2.8301048e-08 2.5884157e-09 7.0582717e-08 -410.39755 0 Loop time of 0.33618 on 1 procs for 557 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397307484 -410.397547097 -410.397547097 Force two-norm initial, final = 0.218823 8.11111e-11 Force max component initial, final = 0.185956 6.03801e-11 Final line search alpha, max atom move = 1 6.03801e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28207 | 0.28207 | 0.28207 | 0.0 | 83.90 Neigh | 0.0071082 | 0.0071082 | 0.0071082 | 0.0 | 2.11 Comm | 0.01139 | 0.01139 | 0.01139 | 0.0 | 3.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.14 Other | | 0.03502 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920730 -410.39039 -410.39039 23.99897 -46.207147 39.401037 78.803021 -410.39039 0 920800 -410.39042 -410.39042 0.98636871 1.0741443 1.3590363 0.52592557 -410.39042 0 920900 -410.39042 -410.39042 -0.056475938 -0.087470185 -0.098355351 0.016397723 -410.39042 0 921000 -410.39042 -410.39042 -0.022995524 -0.054181153 0.00033703204 -0.015142452 -410.39042 0 921100 -410.39042 -410.39042 -9.1418361e-06 -0.010041442 -0.012428719 0.022442735 -410.39042 0 921127 -410.39042 -410.39042 -0.018806408 -0.020117661 -0.018178244 -0.01812332 -410.39042 0 Loop time of 0.226028 on 1 procs for 397 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39039404 -410.390423907 -410.390423907 Force two-norm initial, final = 0.0874106 2.79536e-05 Force max component initial, final = 0.0674181 1.72121e-05 Final line search alpha, max atom move = 1 1.72121e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19036 | 0.19036 | 0.19036 | 0.0 | 84.22 Neigh | 0.0044796 | 0.0044796 | 0.0044796 | 0.0 | 1.98 Comm | 0.0076904 | 0.0076904 | 0.0076904 | 0.0 | 3.40 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.04 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.15 Other | | 0.02307 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921127 -410.39314 -410.39314 -52.920435 38.345083 -62.11065 -134.99574 -410.39314 0 921200 -410.39322 -410.39322 -1.1487775 -4.5185085 -2.5668782 3.6390542 -410.39322 0 921300 -410.39322 -410.39322 -2.3051307 -0.57229395 -3.635883 -2.7072151 -410.39322 0 921400 -410.39322 -410.39322 0.45195375 0.794521 -1.0844127 1.645753 -410.39322 0 921500 -410.39322 -410.39322 1.4034999 -0.71823639 2.3382017 2.5905344 -410.39322 0 921600 -410.39322 -410.39322 -0.09590458 -0.10841687 0.0403932 -0.21969007 -410.39322 0 921700 -410.39322 -410.39322 -0.0028720222 -0.0050501734 -0.0040216649 0.00045577173 -410.39322 0 921800 -410.39322 -410.39322 3.2613333e-07 -5.1772964e-07 -3.4301674e-07 1.8391464e-06 -410.39322 0 921900 -410.39322 -410.39322 -1.4495626e-09 -4.4669315e-09 -2.4739152e-09 2.5921589e-09 -410.39322 0 921910 -410.39322 -410.39322 3.4004174e-09 -4.1551627e-08 9.0965985e-09 4.2656281e-08 -410.39322 0 Loop time of 0.496816 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393137357 -410.393223004 -410.393223004 Force two-norm initial, final = 0.134127 5.26585e-11 Force max component initial, final = 0.115495 3.6495e-11 Final line search alpha, max atom move = 1 3.6495e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4099 | 0.4099 | 0.4099 | 0.0 | 82.50 Neigh | 0.016352 | 0.016352 | 0.016352 | 0.0 | 3.29 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 3.46 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.15 Other | | 0.05251 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921910 -410.40684 -410.40684 -155.75534 -36.925516 -142.79653 -287.54397 -410.40684 0 922000 -410.40714 -410.40714 -0.39442349 0.20873582 -0.46342804 -0.92857825 -410.40714 0 922100 -410.40715 -410.40715 -0.028927708 -0.63347459 1.232175 -0.68548351 -410.40715 0 922200 -410.40715 -410.40715 -0.33009749 -0.11475426 -0.80642393 -0.06911427 -410.40715 0 922300 -410.40715 -410.40715 0.009299974 0.02571766 0.023797707 -0.021615445 -410.40715 0 922400 -410.40715 -410.40715 0.0017427653 -0.00011670416 -0.0099914195 0.01533642 -410.40715 0 922500 -410.40715 -410.40715 0.0025692112 0.0037841106 0.0051290978 -0.0012055748 -410.40715 0 922565 -410.40715 -410.40715 -0.0025418652 -0.0032023286 -0.0022396792 -0.0021835878 -410.40715 0 Loop time of 0.416326 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406844089 -410.407145392 -410.407145392 Force two-norm initial, final = 0.283449 3.85754e-06 Force max component initial, final = 0.245997 2.73929e-06 Final line search alpha, max atom move = 1 2.73929e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34245 | 0.34245 | 0.34245 | 0.0 | 82.26 Neigh | 0.014732 | 0.014732 | 0.014732 | 0.0 | 3.54 Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 3.45 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.04 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.15 Other | | 0.04399 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922565 -410.43111 -410.43111 -95.827927 128.53949 -163.19002 -252.83325 -410.43111 0 922600 -410.43144 -410.43144 -56.630893 -51.720242 -51.470992 -66.701444 -410.43144 0 922700 -410.43147 -410.43147 0.98145723 1.183952 2.0298323 -0.26941257 -410.43147 0 922800 -410.43147 -410.43147 0.087819152 0.07898351 -0.06615402 0.25062796 -410.43147 0 922838 -410.43147 -410.43147 0.042612092 0.065480121 0.05739035 0.0049658051 -410.43147 0 Loop time of 0.182255 on 1 procs for 273 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431111466 -410.431473616 -410.431473616 Force two-norm initial, final = 0.289663 0.000138815 Force max component initial, final = 0.216277 5.60021e-05 Final line search alpha, max atom move = 1 5.60021e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13651 | 0.13651 | 0.13651 | 0.0 | 74.90 Neigh | 0.02122 | 0.02122 | 0.02122 | 0.0 | 11.64 Comm | 0.0069389 | 0.0069389 | 0.0069389 | 0.0 | 3.81 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.13 Other | | 0.0173 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922838 -410.46173 -410.46173 -91.200355 247.00482 -216.69079 -303.91509 -410.46173 0 922900 -410.46227 -410.46227 -2.3464308 -32.804233 3.8537986 21.911142 -410.46227 0 923000 -410.46228 -410.46228 0.20105447 0.53224217 0.21347795 -0.14255671 -410.46228 0 923100 -410.46228 -410.46228 -0.0035139341 -0.0046648984 -0.0041941454 -0.0016827584 -410.46228 0 923200 -410.46228 -410.46228 -1.4422237e-07 -1.1602541e-05 -9.6968451e-06 2.0866719e-05 -410.46228 0 923269 -410.46228 -410.46228 -9.4481788e-09 -2.2928797e-08 8.7238415e-09 -1.4139581e-08 -410.46228 0 Loop time of 0.275185 on 1 procs for 431 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461729467 -410.462277758 -410.462277758 Force two-norm initial, final = 0.393316 2.80968e-11 Force max component initial, final = 0.259953 1.96067e-11 Final line search alpha, max atom move = 1 1.96067e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22489 | 0.22489 | 0.22489 | 0.0 | 81.72 Neigh | 0.011847 | 0.011847 | 0.011847 | 0.0 | 4.31 Comm | 0.0095887 | 0.0095887 | 0.0095887 | 0.0 | 3.48 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.14 Other | | 0.0284 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923269 -410.49531 -410.49531 -98.687718 307.56934 -270.12416 -333.50833 -410.49531 0 923300 -410.49595 -410.49595 4.7587447 -6.8631601 10.865349 10.274045 -410.49595 0 923400 -410.49599 -410.49599 -0.099299711 0.23776729 -0.30549951 -0.23016691 -410.49599 0 923500 -410.49599 -410.49599 0.061971088 -0.014125139 0.12095789 0.07908051 -410.49599 0 923600 -410.49599 -410.49599 0.0083098788 0.0087476966 0.012382811 0.0037991288 -410.49599 0 923700 -410.49599 -410.49599 2.4175805e-05 3.041483e-05 1.355514e-05 2.8557444e-05 -410.49599 0 923800 -410.49599 -410.49599 -7.8098474e-08 -7.8785931e-08 -7.218384e-08 -8.3325651e-08 -410.49599 0 923900 -410.49599 -410.49599 -1.1992057e-08 -1.043533e-08 -1.3889178e-08 -1.1651663e-08 -410.49599 0 923980 -410.49599 -410.49599 -1.0529261e-09 2.226363e-10 -1.1611246e-09 -2.22029e-09 -410.49599 0 Loop time of 0.485665 on 1 procs for 711 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495309438 -410.495991987 -410.495991987 Force two-norm initial, final = 0.46241 2.60923e-12 Force max component initial, final = 0.285245 1.89916e-12 Final line search alpha, max atom move = 1 1.89916e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38475 | 0.38475 | 0.38475 | 0.0 | 79.22 Neigh | 0.013421 | 0.013421 | 0.013421 | 0.0 | 2.76 Comm | 0.027056 | 0.027056 | 0.027056 | 0.0 | 5.57 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.14 Other | | 0.05965 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923980 -410.5273 -410.5273 -92.38696 354.19261 -315.07619 -316.2773 -410.5273 0 924000 -410.52787 -410.52787 -7.4230021 -52.267106 6.6183122 23.379788 -410.52787 0 924100 -410.52796 -410.52796 4.5050996 9.2606409 5.2787706 -1.0241126 -410.52796 0 924200 -410.52796 -410.52796 0.87239109 1.8100063 0.049914812 0.75725213 -410.52796 0 924300 -410.52796 -410.52796 -0.0096596808 -0.0068996554 -0.011001638 -0.011077749 -410.52796 0 924400 -410.52796 -410.52796 0.040053647 0.054228932 0.011718925 0.054213085 -410.52796 0 924500 -410.52796 -410.52796 0.0022787011 0.0069166947 -0.0046900896 0.0046094982 -410.52796 0 924600 -410.52796 -410.52796 -0.00052843562 -7.248054e-05 8.2729253e-05 -0.0015955556 -410.52796 0 924700 -410.52796 -410.52796 -8.8886033e-05 -8.245349e-05 -8.6866714e-05 -9.7337895e-05 -410.52796 0 924717 -410.52796 -410.52796 1.0319361e-06 8.7244185e-07 1.2140512e-06 1.0093154e-06 -410.52796 0 Loop time of 0.422446 on 1 procs for 737 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.527298759 -410.527956671 -410.527956671 Force two-norm initial, final = 0.496693 1.07748e-08 Force max component initial, final = 0.302913 2.28222e-09 Final line search alpha, max atom move = 1 2.28222e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34958 | 0.34958 | 0.34958 | 0.0 | 82.75 Neigh | 0.014665 | 0.014665 | 0.014665 | 0.0 | 3.47 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 3.46 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.14 Other | | 0.04284 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924717 -410.5529 -410.5529 -149.8332 351.93798 -384.45775 -416.97985 -410.5529 0 924800 -410.55406 -410.55406 -19.77924 -10.130302 -5.4909639 -43.716454 -410.55406 0 924900 -410.55409 -410.55409 -0.65544885 0.012635856 3.0143873 -4.9933697 -410.55409 0 925000 -410.5541 -410.5541 -0.19415053 -0.47753952 -0.26885325 0.16394119 -410.5541 0 925100 -410.5541 -410.5541 0.042336099 0.037744372 0.055866289 0.033397636 -410.5541 0 925200 -410.5541 -410.5541 -8.4887341e-05 -1.3952578e-05 -7.6441505e-05 -0.00016426794 -410.5541 0 925300 -410.5541 -410.5541 -4.0672039e-06 -1.9844719e-05 -3.3985027e-06 1.104161e-05 -410.5541 0 925326 -410.5541 -410.5541 -4.3563139e-08 -2.397448e-07 4.7063706e-08 6.1991676e-08 -410.5541 0 Loop time of 0.373999 on 1 procs for 609 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552902521 -410.554097115 -410.554097115 Force two-norm initial, final = 0.577889 6.24656e-10 Force max component initial, final = 0.356585 2.04905e-10 Final line search alpha, max atom move = 1 2.04905e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29631 | 0.29631 | 0.29631 | 0.0 | 79.23 Neigh | 0.026966 | 0.026966 | 0.026966 | 0.0 | 7.21 Comm | 0.013526 | 0.013526 | 0.013526 | 0.0 | 3.62 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.14 Other | | 0.03659 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925326 -410.5678 -410.5678 -83.34246 364.21734 -383.1762 -231.06852 -410.5678 0 925400 -410.56825 -410.56825 1.6523645 -14.010839 12.070204 6.8977289 -410.56825 0 925500 -410.56827 -410.56827 1.113585 1.164956 0.76831715 1.4074819 -410.56827 0 925600 -410.56827 -410.56827 0.12386542 0.23130034 0.090913732 0.049382189 -410.56827 0 925700 -410.56827 -410.56827 0.098495355 -0.013838864 0.084828974 0.22449596 -410.56827 0 925800 -410.56827 -410.56827 0.00036107752 0.0010043959 -0.0029542789 0.0030331156 -410.56827 0 925900 -410.56827 -410.56827 -1.8344028e-07 4.0048942e-07 -1.3546721e-06 4.0386183e-07 -410.56827 0 926000 -410.56827 -410.56827 -2.2919217e-09 1.5048728e-09 -1.5064223e-08 6.6835847e-09 -410.56827 0 926062 -410.56827 -410.56827 -8.3751946e-10 3.1471485e-09 -2.4603211e-09 -3.1993858e-09 -410.56827 0 Loop time of 0.411849 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567796866 -410.568271591 -410.568271591 Force two-norm initial, final = 0.496075 5.96619e-12 Force max component initial, final = 0.327616 2.73566e-12 Final line search alpha, max atom move = 1 2.73566e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34079 | 0.34079 | 0.34079 | 0.0 | 82.75 Neigh | 0.014663 | 0.014663 | 0.014663 | 0.0 | 3.56 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 3.48 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.14 Other | | 0.04139 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926062 -410.56334 -410.56334 65.067622 406.0298 -367.56102 156.73409 -410.56334 0 926100 -410.56355 -410.56355 26.45741 46.847231 15.007023 17.517977 -410.56355 0 926200 -410.56357 -410.56357 -10.119239 -6.9889129 -12.388537 -10.980267 -410.56357 0 926300 -410.56357 -410.56357 -0.67850562 -1.1314787 -0.83899922 -0.065038909 -410.56357 0 926400 -410.56357 -410.56357 -0.036509 -0.092562381 -0.0048871901 -0.01207743 -410.56357 0 926500 -410.56357 -410.56357 -0.0020073527 -0.0011796748 0.0010513445 -0.0058937278 -410.56357 0 926600 -410.56357 -410.56357 -2.1239528e-06 -1.0206447e-06 -7.3148401e-06 1.9636263e-06 -410.56357 0 926623 -410.56357 -410.56357 4.4014276e-07 1.6381651e-06 -2.7625637e-07 -4.1480392e-08 -410.56357 0 Loop time of 0.318785 on 1 procs for 561 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.563338688 -410.563571064 -410.563571064 Force two-norm initial, final = 0.488246 2.84626e-09 Force max component initial, final = 0.347123 1.40012e-09 Final line search alpha, max atom move = 1 1.40012e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2645 | 0.2645 | 0.2645 | 0.0 | 82.97 Neigh | 0.010444 | 0.010444 | 0.010444 | 0.0 | 3.28 Comm | 0.011046 | 0.011046 | 0.011046 | 0.0 | 3.47 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.14 Other | | 0.03227 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926623 -410.53504 -410.53504 165.72841 375.77896 -342.91319 464.31944 -410.53504 0 926700 -410.53596 -410.53596 -2.8478153 -17.869098 7.0818398 2.243812 -410.53596 0 926800 -410.53598 -410.53598 0.61376637 1.9498767 -1.4354384 1.3268608 -410.53598 0 926900 -410.53598 -410.53598 0.012851403 0.0064046261 0.051372553 -0.01922297 -410.53598 0 927000 -410.53598 -410.53598 0.00022175159 0.0010583077 -0.00038021054 -1.2842416e-05 -410.53598 0 927100 -410.53598 -410.53598 -3.1720204e-06 -1.6907169e-06 -2.001534e-06 -5.8238104e-06 -410.53598 0 927154 -410.53598 -410.53598 4.2405353e-09 7.7446973e-09 2.404606e-09 2.5723027e-09 -410.53598 0 Loop time of 0.312757 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535042687 -410.535984947 -410.535984947 Force two-norm initial, final = 0.59742 8.65982e-12 Force max component initial, final = 0.396975 6.62104e-12 Final line search alpha, max atom move = 1 6.62104e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2511 | 0.2511 | 0.2511 | 0.0 | 80.29 Neigh | 0.018877 | 0.018877 | 0.018877 | 0.0 | 6.04 Comm | 0.011231 | 0.011231 | 0.011231 | 0.0 | 3.59 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.13 Other | | 0.03105 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927154 -410.48267 -410.48267 193.88079 265.80371 -311.75217 627.59084 -410.48267 0 927200 -410.48466 -410.48466 -21.193309 -65.898312 39.896795 -37.578409 -410.48466 0 927300 -410.48474 -410.48474 -0.48466161 -3.0139149 -0.40246275 1.9623928 -410.48474 0 927400 -410.48474 -410.48474 -0.2471316 -1.1635927 -0.45733812 0.879536 -410.48474 0 927500 -410.48474 -410.48474 1.5043241 1.3074078 1.1154972 2.0900675 -410.48474 0 927600 -410.48474 -410.48474 0.15736287 0.13827014 0.14586445 0.18795402 -410.48474 0 927700 -410.48474 -410.48474 -0.0019798467 -0.0012455254 -0.0025935356 -0.0021004792 -410.48474 0 927800 -410.48474 -410.48474 -0.00019174802 -0.00016447852 -0.00025110449 -0.00015966103 -410.48474 0 927900 -410.48474 -410.48474 -1.4219642e-06 -2.6933355e-06 -1.3846656e-06 -1.8789139e-07 -410.48474 0 928000 -410.48474 -410.48474 6.4117601e-09 3.922115e-08 -2.3065898e-09 -1.767928e-08 -410.48474 0 928038 -410.48474 -410.48474 5.2694371e-09 9.4546005e-09 3.0779764e-09 3.2757343e-09 -410.48474 0 Loop time of 0.498748 on 1 procs for 884 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482674785 -410.484743309 -410.484743309 Force two-norm initial, final = 0.662303 9.34194e-12 Force max component initial, final = 0.536646 8.08528e-12 Final line search alpha, max atom move = 1 8.08528e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41465 | 0.41465 | 0.41465 | 0.0 | 83.14 Neigh | 0.014697 | 0.014697 | 0.014697 | 0.0 | 2.95 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 3.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.14 Other | | 0.0512 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928038 -410.40737 -410.40737 227.15056 141.24207 -262.69753 802.90714 -410.40737 0 928100 -410.4106 -410.4106 -30.182081 -41.015694 -28.288828 -21.241721 -410.4106 0 928200 -410.41068 -410.41068 1.8944531 1.4412074 -1.1014388 5.3435906 -410.41068 0 928300 -410.41068 -410.41068 3.3950549 4.3344228 4.465257 1.3854848 -410.41068 0 928400 -410.41068 -410.41068 -0.29778854 -0.62551537 0.052184221 -0.32003448 -410.41068 0 928500 -410.41068 -410.41068 0.012543041 0.013520476 0.01974294 0.0043657055 -410.41068 0 928600 -410.41068 -410.41068 0.00046414003 0.00048249687 0.00049458564 0.00041533758 -410.41068 0 928700 -410.41068 -410.41068 2.1706872e-07 6.1554872e-07 -1.5650526e-06 1.6007101e-06 -410.41068 0 928800 -410.41068 -410.41068 1.2503769e-07 8.738101e-08 7.5131089e-08 2.1260098e-07 -410.41068 0 928900 -410.41068 -410.41068 -1.6357039e-09 -2.9427966e-09 -3.846715e-09 1.8823998e-09 -410.41068 0 929000 -410.41068 -410.41068 3.49508e-09 -1.3709969e-09 4.7772559e-09 7.078981e-09 -410.41068 0 929030 -410.41068 -410.41068 -7.8241744e-10 -1.1436263e-10 -5.4661736e-10 -1.6862723e-09 -410.41068 0 Loop time of 0.590894 on 1 procs for 992 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4073725 -410.410678205 -410.410678205 Force two-norm initial, final = 0.768651 1.99737e-12 Force max component initial, final = 0.68668 1.44185e-12 Final line search alpha, max atom move = 1 1.44185e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.488 | 0.488 | 0.488 | 0.0 | 82.59 Neigh | 0.019516 | 0.019516 | 0.019516 | 0.0 | 3.30 Comm | 0.020757 | 0.020757 | 0.020757 | 0.0 | 3.51 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.14 Other | | 0.06162 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929030 -410.31322 -410.31322 289.63122 46.830049 -207.6988 1029.7624 -410.31322 0 929100 -410.31824 -410.31824 -32.680535 -35.278318 -48.552403 -14.210883 -410.31824 0 929200 -410.31835 -410.31835 -0.9023499 0.34692532 -0.10319734 -2.9507777 -410.31835 0 929300 -410.31835 -410.31835 -0.95332541 -0.056063156 -0.3796211 -2.424292 -410.31835 0 929400 -410.31835 -410.31835 0.089053205 0.20478149 -0.029990002 0.092368133 -410.31835 0 929500 -410.31835 -410.31835 0.075454249 0.12497404 -0.11310532 0.21449403 -410.31835 0 929600 -410.31835 -410.31835 0.019955429 0.0024792038 0.046085062 0.011302021 -410.31835 0 929700 -410.31835 -410.31835 0.041806021 0.025287819 0.089810458 0.010319786 -410.31835 0 929800 -410.31835 -410.31835 0.0061115058 -0.051710228 0.052113566 0.01793118 -410.31835 0 929900 -410.31835 -410.31835 8.808591e-07 -2.559668e-07 1.6294089e-06 1.2691352e-06 -410.31835 0 930000 -410.31835 -410.31835 1.7543983e-07 2.0599148e-07 1.3661287e-07 1.8371516e-07 -410.31835 0 930009 -410.31835 -410.31835 4.6002829e-08 2.5715407e-08 8.709103e-08 2.5202049e-08 -410.31835 0 Loop time of 0.589532 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313223221 -410.318349378 -410.318349378 Force two-norm initial, final = 0.945862 9.09461e-11 Force max component initial, final = 0.880847 7.4524e-11 Final line search alpha, max atom move = 1 7.4524e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47616 | 0.47616 | 0.47616 | 0.0 | 80.77 Neigh | 0.031216 | 0.031216 | 0.031216 | 0.0 | 5.30 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 3.57 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.14 Other | | 0.06011 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930009 -410.20788 -410.20788 384.52622 -36.119683 -115.91982 1305.6182 -410.20788 0 930100 -410.2152 -410.2152 -28.954131 -41.440971 -40.044638 -5.3767825 -410.2152 0 930200 -410.21525 -410.21525 -0.69074562 -0.72245786 0.15071037 -1.5004894 -410.21525 0 930300 -410.21525 -410.21525 -0.0049407444 -0.0059108441 -0.017689245 0.008777856 -410.21525 0 930400 -410.21525 -410.21525 0.00039075068 0.00031311487 0.00053780107 0.0003213361 -410.21525 0 930500 -410.21525 -410.21525 -1.1058245e-08 -4.538428e-08 4.4917971e-08 -3.2708426e-08 -410.21525 0 930563 -410.21525 -410.21525 7.2210279e-09 2.5942499e-08 2.6105065e-08 -3.038448e-08 -410.21525 0 Loop time of 0.334119 on 1 procs for 554 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207882787 -410.215253508 -410.215253508 Force two-norm initial, final = 1.1727 4.47726e-11 Force max component initial, final = 1.11706 2.59889e-11 Final line search alpha, max atom move = 1 2.59889e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26955 | 0.26955 | 0.26955 | 0.0 | 80.67 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 5.54 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 3.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.14 Other | | 0.03355 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930563 -410.10116 -410.10116 372.72707 -69.050274 -88.70505 1275.9365 -410.10116 0 930600 -410.10813 -410.10813 -3.8000693 11.236916 -3.1356686 -19.501455 -410.10813 0 930700 -410.10848 -410.10848 -23.725498 -10.823363 -33.542277 -26.810853 -410.10848 0 930800 -410.10849 -410.10849 -0.79931555 -0.8259336 -0.18715325 -1.3848598 -410.10849 0 930900 -410.10849 -410.10849 -0.24605869 0.19613948 -0.23566113 -0.69865442 -410.10849 0 931000 -410.10849 -410.10849 -0.014545307 -0.038305218 0.0072092447 -0.012539948 -410.10849 0 931100 -410.10849 -410.10849 -0.00031143535 -0.00026147789 -0.00033828706 -0.0003345411 -410.10849 0 931200 -410.10849 -410.10849 -2.3393935e-07 -3.0616926e-07 -2.30175e-07 -1.6547378e-07 -410.10849 0 931300 -410.10849 -410.10849 -3.2251012e-07 -3.7517708e-07 -3.2192396e-07 -2.7042933e-07 -410.10849 0 931400 -410.10849 -410.10849 7.487143e-09 8.3929445e-10 2.2106497e-08 -4.8436234e-10 -410.10849 0 931481 -410.10849 -410.10849 6.1433325e-10 1.0870554e-09 8.8488298e-11 6.6745604e-10 -410.10849 0 Loop time of 0.563678 on 1 procs for 918 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.101162299 -410.108488192 -410.108488192 Force two-norm initial, final = 1.15106 1.74051e-12 Force max component initial, final = 1.09204 9.30865e-13 Final line search alpha, max atom move = 1 9.30865e-13 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45794 | 0.45794 | 0.45794 | 0.0 | 81.24 Neigh | 0.027803 | 0.027803 | 0.027803 | 0.0 | 4.93 Comm | 0.019888 | 0.019888 | 0.019888 | 0.0 | 3.53 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.13 Other | | 0.05717 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931481 -409.99686 -409.99686 393.03944 -83.849369 -38.204732 1301.1724 -409.99686 0 931500 -410.00348 -410.00348 258.41879 41.57097 354.72554 378.95987 -410.00348 0 931600 -410.00425 -410.00425 3.588273 3.7926232 3.6523389 3.3198571 -410.00425 0 931700 -410.00426 -410.00426 -2.0630072 1.42072 -3.1490271 -4.4607145 -410.00426 0 931800 -410.00426 -410.00426 -2.1006048 -2.4736237 1.510799 -5.3389897 -410.00426 0 931900 -410.00426 -410.00426 0.023501074 -0.081675259 0.15353099 -0.0013525134 -410.00426 0 932000 -410.00426 -410.00426 0.0035163832 -0.0099917982 0.011429773 0.0091111747 -410.00426 0 932100 -410.00426 -410.00426 4.2485312e-05 6.8369269e-05 -1.3734811e-05 7.2821479e-05 -410.00426 0 932200 -410.00426 -410.00426 -5.1233833e-08 -6.0500945e-08 -1.3384741e-07 4.0646856e-08 -410.00426 0 932300 -410.00426 -410.00426 -4.8158547e-09 3.2703871e-09 -6.4463436e-09 -1.1271608e-08 -410.00426 0 932358 -410.00426 -410.00426 -1.3088418e-10 -4.0622589e-09 -9.3575485e-10 4.6053612e-09 -410.00426 0 Loop time of 0.516381 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.996855363 -410.0042591 -410.0042591 Force two-norm initial, final = 1.17098 6.1223e-12 Force max component initial, final = 1.11399 3.94211e-12 Final line search alpha, max atom move = 1 3.94211e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 80.96 Neigh | 0.026907 | 0.026907 | 0.026907 | 0.0 | 5.21 Comm | 0.018517 | 0.018517 | 0.018517 | 0.0 | 3.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.14 Other | | 0.05201 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932358 -409.90012 -409.90012 353.60648 -147.47477 -30.488014 1238.7822 -409.90012 0 932400 -409.90649 -409.90649 -169.04576 -133.14912 -268.19682 -105.79135 -409.90649 0 932500 -409.9067 -409.9067 2.0687483 4.6403561 -2.3068048 3.8726936 -409.9067 0 932600 -409.90671 -409.90671 0.6784223 1.797536 1.4468452 -1.2091143 -409.90671 0 932700 -409.90671 -409.90671 0.48658437 0.45402758 -0.45435294 1.4600785 -409.90671 0 932800 -409.90671 -409.90671 0.019914449 -0.5988586 0.048787045 0.6098149 -409.90671 0 932900 -409.90671 -409.90671 0.0049778544 0.0025999812 -0.0012520768 0.013585659 -409.90671 0 932946 -409.90671 -409.90671 0.0078605744 0.0026278262 0.012184323 0.0087695739 -409.90671 0 Loop time of 0.355872 on 1 procs for 588 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900120599 -409.906706334 -409.906706334 Force two-norm initial, final = 1.11861 1.39239e-05 Force max component initial, final = 1.06095 1.04384e-05 Final line search alpha, max atom move = 1 1.04384e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28358 | 0.28358 | 0.28358 | 0.0 | 79.69 Neigh | 0.023933 | 0.023933 | 0.023933 | 0.0 | 6.73 Comm | 0.01284 | 0.01284 | 0.01284 | 0.0 | 3.61 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.14 Other | | 0.03492 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932946 -409.9143 -409.9143 -24.61499 -3.308963 23.394013 -93.930019 -409.9143 0 933000 -409.91434 -409.91434 -1.0274942 -3.4055647 -1.9976037 2.3206859 -409.91434 0 933100 -409.91434 -409.91434 -1.1484577 -0.91170092 -0.67916171 -1.8545106 -409.91434 0 933200 -409.91435 -409.91435 -0.032664746 0.37532338 0.1278451 -0.60116271 -409.91435 0 933300 -409.91435 -409.91435 -0.14164092 0.007650613 -0.25553598 -0.17703738 -409.91435 0 933400 -409.91435 -409.91435 0.016810157 -0.00021810151 0.042400288 0.0082482861 -409.91435 0 933439 -409.91435 -409.91435 -0.0033458183 -0.0035987515 -0.0040185866 -0.002420117 -409.91435 0 Loop time of 0.2725 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914304266 -409.914345059 -409.914345059 Force two-norm initial, final = 0.0866249 5.77397e-06 Force max component initial, final = 0.0804724 3.44269e-06 Final line search alpha, max atom move = 1 3.44269e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23053 | 0.23053 | 0.23053 | 0.0 | 84.60 Neigh | 0.0040784 | 0.0040784 | 0.0040784 | 0.0 | 1.50 Comm | 0.0093427 | 0.0093427 | 0.0093427 | 0.0 | 3.43 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.16 Other | | 0.02805 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933439 -409.82039 -409.82039 305.00093 -189.64145 -21.084396 1125.7286 -409.82039 0 933500 -409.82568 -409.82568 56.318536 5.0923134 84.128762 79.734532 -409.82568 0 933600 -409.82577 -409.82577 -0.12833961 -3.8161376 5.46 -2.0288813 -409.82577 0 933700 -409.82577 -409.82577 -0.21543278 0.2173988 -0.055949702 -0.80774743 -409.82577 0 933800 -409.82577 -409.82577 0.0053518293 0.08462991 -0.057275851 -0.011298571 -409.82577 0 933900 -409.82577 -409.82577 -0.00041601943 0.0015810839 0.0029103371 -0.0057394793 -409.82577 0 934000 -409.82577 -409.82577 -7.8755815e-05 -6.5311154e-05 -7.443341e-05 -9.6522881e-05 -409.82577 0 934100 -409.82577 -409.82577 -6.9369559e-07 -1.5311308e-06 -1.4486725e-06 8.9871649e-07 -409.82577 0 934200 -409.82577 -409.82577 1.490055e-08 1.3375713e-08 9.5740052e-09 2.1751931e-08 -409.82577 0 934274 -409.82577 -409.82577 -1.270321e-09 5.9358741e-10 -8.9994277e-10 -3.5046075e-09 -409.82577 0 Loop time of 0.493257 on 1 procs for 835 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820390351 -409.82576773 -409.82576773 Force two-norm initial, final = 1.02207 5.9587e-12 Force max component initial, final = 0.964417 3.00192e-12 Final line search alpha, max atom move = 1 3.00192e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40215 | 0.40215 | 0.40215 | 0.0 | 81.53 Neigh | 0.022928 | 0.022928 | 0.022928 | 0.0 | 4.65 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 3.54 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.14 Other | | 0.04993 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934274 -409.74318 -409.74318 273.23869 -179.13016 -5.9903566 1004.8366 -409.74318 0 934300 -409.74708 -409.74708 41.534861 21.408615 60.163495 43.032474 -409.74708 0 934400 -409.74742 -409.74742 1.029024 18.333354 10.969355 -26.215636 -409.74742 0 934500 -409.74743 -409.74743 0.080949901 -0.10324399 0.84739822 -0.50130452 -409.74743 0 934600 -409.74743 -409.74743 0.00041398986 0.0027327703 -0.00068552581 -0.00080527492 -409.74743 0 934700 -409.74743 -409.74743 -8.6866376e-07 2.2934706e-06 1.4743377e-05 -1.9642839e-05 -409.74743 0 934800 -409.74743 -409.74743 -2.9402188e-08 -3.0814898e-08 3.748259e-09 -6.1139926e-08 -409.74743 0 934818 -409.74743 -409.74743 8.4634754e-09 1.0872341e-08 5.5358263e-09 8.9822585e-09 -409.74743 0 Loop time of 0.329691 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743182447 -409.74742959 -409.74742959 Force two-norm initial, final = 0.912935 1.39634e-11 Force max component initial, final = 0.861106 9.32131e-12 Final line search alpha, max atom move = 1 9.32131e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26157 | 0.26157 | 0.26157 | 0.0 | 79.34 Neigh | 0.023111 | 0.023111 | 0.023111 | 0.0 | 7.01 Comm | 0.011927 | 0.011927 | 0.011927 | 0.0 | 3.62 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.14 Other | | 0.0325 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934818 -409.67758 -409.67758 235.45446 -157.85874 4.114235 860.10789 -409.67758 0 934900 -409.6807 -409.6807 -8.5528823 -18.778554 -9.3227379 2.4426447 -409.6807 0 935000 -409.68075 -409.68075 0.70342218 -0.32012147 1.3327282 1.0976597 -409.68075 0 935100 -409.68075 -409.68075 0.47908175 0.87231302 -0.074936328 0.63986856 -409.68075 0 935200 -409.68075 -409.68075 -0.33849447 -0.37717709 -0.24672482 -0.3915815 -409.68075 0 935300 -409.68075 -409.68075 0.0058074808 0.038060385 -0.052415627 0.031777684 -409.68075 0 935397 -409.68075 -409.68075 -1.0133079e-05 -8.6325136e-05 -4.0523671e-05 9.6449572e-05 -409.68075 0 Loop time of 0.347641 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.67757715 -409.680753255 -409.680753255 Force two-norm initial, final = 0.78168 1.45556e-07 Force max component initial, final = 0.737284 8.26698e-08 Final line search alpha, max atom move = 1 8.26698e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27276 | 0.27276 | 0.27276 | 0.0 | 78.46 Neigh | 0.027893 | 0.027893 | 0.027893 | 0.0 | 8.02 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 3.64 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.14 Other | | 0.03376 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935397 -409.62493 -409.62493 212.78856 -119.74946 46.088196 712.02695 -409.62493 0 935400 -409.62525 -409.62525 374.06621 285.13418 99.122474 737.94197 -409.62525 0 935500 -409.62706 -409.62706 6.4726433 -12.576508 58.750898 -26.75646 -409.62706 0 935600 -409.62707 -409.62707 -2.5265801 -2.7930557 -2.6095631 -2.1771216 -409.62707 0 935700 -409.62707 -409.62707 -0.07980699 -0.048162984 -0.1289307 -0.062327285 -409.62707 0 935800 -409.62707 -409.62707 0.004100152 0.014622221 -0.0047759025 0.0024541379 -409.62707 0 935841 -409.62707 -409.62707 0.0015025765 0.0012985001 0.0011422659 0.0020669635 -409.62707 0 Loop time of 0.257096 on 1 procs for 444 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624932355 -409.627071982 -409.627071982 Force two-norm initial, final = 0.646589 2.77669e-06 Force max component initial, final = 0.610511 1.77217e-06 Final line search alpha, max atom move = 1 1.77217e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20725 | 0.20725 | 0.20725 | 0.0 | 80.61 Neigh | 0.014969 | 0.014969 | 0.014969 | 0.0 | 5.82 Comm | 0.0090683 | 0.0090683 | 0.0090683 | 0.0 | 3.53 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.14 Other | | 0.02538 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935841 -409.58501 -409.58501 145.87533 -95.201578 5.1741272 527.65343 -409.58501 0 935900 -409.58618 -409.58618 -19.332068 -5.2575695 -25.931306 -26.807329 -409.58618 0 936000 -409.58619 -409.58619 0.49978307 1.8328975 0.089101986 -0.42265028 -409.58619 0 936100 -409.58619 -409.58619 -0.41616098 -0.14782617 -0.42190638 -0.67875037 -409.58619 0 936200 -409.58619 -409.58619 0.058652348 -0.043277965 0.10720712 0.11202789 -409.58619 0 936300 -409.58619 -409.58619 -2.9337701e-05 0.00029271222 -0.0020137718 0.0016330465 -409.58619 0 936400 -409.58619 -409.58619 -2.9641014e-05 -3.7221155e-05 -4.1759478e-05 -9.9424091e-06 -409.58619 0 936500 -409.58619 -409.58619 -5.8481003e-09 -1.5355338e-07 9.2761625e-08 4.3247451e-08 -409.58619 0 936506 -409.58619 -409.58619 -2.5395407e-07 -1.2114233e-07 -3.3326361e-07 -3.0745628e-07 -409.58619 0 Loop time of 0.384862 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585013087 -409.586193284 -409.586193284 Force two-norm initial, final = 0.47903 4.03751e-10 Force max component initial, final = 0.452525 2.85853e-10 Final line search alpha, max atom move = 1 2.85853e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31815 | 0.31815 | 0.31815 | 0.0 | 82.67 Neigh | 0.013397 | 0.013397 | 0.013397 | 0.0 | 3.48 Comm | 0.013342 | 0.013342 | 0.013342 | 0.0 | 3.47 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.15 Other | | 0.03927 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936506 -409.55748 -409.55748 100.68548 -59.408393 5.996823 355.46802 -409.55748 0 936600 -409.55803 -409.55803 1.1939592 0.3810717 1.4172507 1.7835551 -409.55803 0 936700 -409.55803 -409.55803 1.2905608 1.1011012 0.98778681 1.7827944 -409.55803 0 936800 -409.55803 -409.55803 0.00061641674 -0.0076593556 0.0039593023 0.0055493035 -409.55803 0 936900 -409.55803 -409.55803 7.4885357e-07 0.00069321827 0.00089974113 -0.0015907128 -409.55803 0 937000 -409.55803 -409.55803 -3.2586955e-08 -6.4424072e-08 -1.5951609e-08 -1.7385185e-08 -409.55803 0 937100 -409.55803 -409.55803 -1.8818635e-08 -2.8583187e-08 -7.7802682e-09 -2.0092448e-08 -409.55803 0 937122 -409.55803 -409.55803 1.3203263e-09 1.7702359e-09 2.1115466e-09 7.9196446e-11 -409.55803 0 Loop time of 0.354201 on 1 procs for 616 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.557482806 -409.558027862 -409.558027862 Force two-norm initial, final = 0.32215 3.08851e-12 Force max component initial, final = 0.304904 1.81137e-12 Final line search alpha, max atom move = 1 1.81137e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29311 | 0.29311 | 0.29311 | 0.0 | 82.75 Neigh | 0.011784 | 0.011784 | 0.011784 | 0.0 | 3.33 Comm | 0.012488 | 0.012488 | 0.012488 | 0.0 | 3.53 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.14 Other | | 0.03621 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937122 -409.54336 -409.54336 74.81207 60.717212 -32.016048 195.73505 -409.54336 0 937200 -409.54354 -409.54354 0.60276572 1.275308 -8.5415092 9.0744983 -409.54354 0 937300 -409.54354 -409.54354 2.6487318 3.4163765 1.4733312 3.0564877 -409.54354 0 937400 -409.54354 -409.54354 -0.036829159 -0.039179553 -0.22832174 0.15701382 -409.54354 0 937500 -409.54354 -409.54354 -0.004850291 -0.010207151 -0.010650106 0.0063063836 -409.54354 0 937600 -409.54354 -409.54354 -0.0042427904 -0.0045801013 -0.0036514284 -0.0044968414 -409.54354 0 937700 -409.54354 -409.54354 -3.4055452e-05 -0.00032737124 0.00024927234 -2.4067453e-05 -409.54354 0 937702 -409.54354 -409.54354 -3.6353986e-05 -3.3270818e-05 -3.9905414e-05 -3.5885727e-05 -409.54354 0 Loop time of 0.329721 on 1 procs for 580 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.543356554 -409.543540126 -409.543540126 Force two-norm initial, final = 0.185389 7.00462e-08 Force max component initial, final = 0.167911 3.42368e-08 Final line search alpha, max atom move = 1 3.42368e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27752 | 0.27752 | 0.27752 | 0.0 | 84.17 Neigh | 0.0064294 | 0.0064294 | 0.0064294 | 0.0 | 1.95 Comm | 0.011258 | 0.011258 | 0.011258 | 0.0 | 3.41 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.15 Other | | 0.03394 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937702 -409.54325 -409.54325 1.4571612 1.7592065 -1.4100831 4.0223601 -409.54325 0 937800 -409.54325 -409.54325 0.014123299 -0.047936631 -0.17839111 0.26869763 -409.54325 0 937900 -409.54325 -409.54325 -0.005368983 -0.00049458925 -0.0054852169 -0.010127143 -409.54325 0 938000 -409.54325 -409.54325 1.0928631e-05 -0.0001009874 0.00010610919 2.7664095e-05 -409.54325 0 938019 -409.54325 -409.54325 -6.8042019e-06 -1.1987246e-05 -6.4627123e-06 -1.9626477e-06 -409.54325 0 Loop time of 0.180305 on 1 procs for 317 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.543253439 -409.543254721 -409.543254721 Force two-norm initial, final = 0.00585501 1.25455e-08 Force max component initial, final = 0.00345085 1.0284e-08 Final line search alpha, max atom move = 1 1.0284e-08 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1549 | 0.1549 | 0.1549 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060115 | 0.0060115 | 0.0060115 | 0.0 | 3.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.14 Other | | 0.01908 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938019 -409.55693 -409.55693 -70.962576 -55.953965 27.310021 -184.24379 -409.55693 0 938100 -409.55709 -409.55709 -10.427077 -12.779086 -5.5808315 -12.921312 -409.55709 0 938200 -409.55709 -409.55709 -0.036407651 1.8080468 -2.1179755 0.2007057 -409.55709 0 938300 -409.55709 -409.55709 0.10720485 0.23893242 0.038814025 0.043868098 -409.55709 0 938400 -409.55709 -409.55709 0.33003601 -0.26685408 0.66180806 0.59515405 -409.55709 0 938500 -409.55709 -409.55709 0.0019785528 -0.0019614352 0.011470532 -0.0035734385 -409.55709 0 938600 -409.55709 -409.55709 0.0057243988 0.0074248313 -0.026873368 0.036621733 -409.55709 0 938700 -409.55709 -409.55709 0.0065298632 0.010125476 0.0023381857 0.007125928 -409.55709 0 938762 -409.55709 -409.55709 -3.5031162e-06 0.00014209342 -0.00091108715 0.00075848438 -409.55709 0 Loop time of 0.426629 on 1 procs for 743 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.556925191 -409.557093269 -409.557093269 Force two-norm initial, final = 0.173903 1.02883e-06 Force max component initial, final = 0.158066 7.81554e-07 Final line search alpha, max atom move = 1 7.81554e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35898 | 0.35898 | 0.35898 | 0.0 | 84.14 Neigh | 0.0088034 | 0.0088034 | 0.0088034 | 0.0 | 2.06 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 3.38 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.15 Other | | 0.0437 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938762 -409.58417 -409.58417 -96.336156 58.259116 -10.646955 -336.62063 -409.58417 0 938800 -409.58465 -409.58465 -7.3305913 3.9508252 -17.115595 -8.8270041 -409.58465 0 938900 -409.58468 -409.58468 -0.28173571 -1.2605382 0.44351996 -0.028188879 -409.58468 0 939000 -409.58468 -409.58468 0.32923777 -0.29564259 0.74911057 0.53424534 -409.58468 0 939100 -409.58468 -409.58468 0.0024773295 -0.0076074503 -0.0087171204 0.023756559 -409.58468 0 939200 -409.58468 -409.58468 4.2219725e-06 3.1767982e-06 4.7752693e-06 4.7138501e-06 -409.58468 0 939294 -409.58468 -409.58468 -3.3236647e-09 -2.9047e-09 -2.3153517e-09 -4.7509424e-09 -409.58468 0 Loop time of 0.316029 on 1 procs for 532 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584166428 -409.584677525 -409.584677525 Force two-norm initial, final = 0.305391 2.4255e-11 Force max component initial, final = 0.288771 5.72157e-12 Final line search alpha, max atom move = 1 5.72157e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25414 | 0.25414 | 0.25414 | 0.0 | 80.42 Neigh | 0.019799 | 0.019799 | 0.019799 | 0.0 | 6.26 Comm | 0.011314 | 0.011314 | 0.011314 | 0.0 | 3.58 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.13 Other | | 0.03027 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939294 -409.62382 -409.62382 -137.64121 91.692597 -10.017867 -494.59836 -409.62382 0 939300 -409.62461 -409.62461 93.921318 49.104034 137.4555 95.204418 -409.62461 0 939400 -409.62492 -409.62492 -2.1374644 -5.3791913 -2.9848378 1.9516359 -409.62492 0 939500 -409.62493 -409.62493 0.34056931 0.040967536 0.54823609 0.43250431 -409.62493 0 939600 -409.62493 -409.62493 0.1294123 0.16068624 0.10466368 0.12288699 -409.62493 0 939700 -409.62493 -409.62493 -0.090310408 -0.1420368 -0.0029499664 -0.12594446 -409.62493 0 939740 -409.62493 -409.62493 0.0040493688 0.022745628 -0.023092001 0.01249448 -409.62493 0 Loop time of 0.271268 on 1 procs for 446 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.623824135 -409.624930967 -409.624930967 Force two-norm initial, final = 0.449353 6.67593e-05 Force max component initial, final = 0.424247 1.98047e-05 Final line search alpha, max atom move = 1 1.98047e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21117 | 0.21117 | 0.21117 | 0.0 | 77.85 Neigh | 0.024333 | 0.024333 | 0.024333 | 0.0 | 8.97 Comm | 0.0098951 | 0.0098951 | 0.0098951 | 0.0 | 3.65 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.13 Other | | 0.02543 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939740 -409.6759 -409.6759 -203.80188 109.9019 -58.749998 -662.55754 -409.6759 0 939800 -409.67782 -409.67782 -49.704995 -38.30835 -60.670994 -50.135639 -409.67782 0 939900 -409.67791 -409.67791 0.31043226 -6.278196 2.9013172 4.3081756 -409.67791 0 940000 -409.67791 -409.67791 -0.020309527 0.0036742798 -0.082104514 0.017501654 -409.67791 0 940100 -409.67791 -409.67791 -0.0030790331 -0.004643032 -0.0012920701 -0.0033019972 -409.67791 0 940200 -409.67791 -409.67791 -1.7161086e-06 4.6751209e-05 -5.4445938e-05 2.5464041e-06 -409.67791 0 940300 -409.67791 -409.67791 -4.3315217e-08 5.9557507e-08 4.1549341e-07 -6.0499656e-07 -409.67791 0 940400 -409.67791 -409.67791 2.7034519e-09 4.9079778e-09 5.6280831e-09 -2.4257052e-09 -409.67791 0 940500 -409.67791 -409.67791 -1.3094542e-09 -6.0516587e-11 2.0177645e-09 -5.8856104e-09 -409.67791 0 940600 -409.67791 -409.67791 -7.2904724e-09 -8.2137308e-09 -4.4588699e-10 -1.32118e-08 -409.67791 0 940605 -409.67791 -409.67791 -6.9117501e-09 -6.543884e-09 -5.5975173e-09 -8.593849e-09 -409.67791 0 Loop time of 0.537365 on 1 procs for 865 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.675899704 -409.677906644 -409.677906644 Force two-norm initial, final = 0.602294 1.05436e-11 Force max component initial, final = 0.568225 7.3707e-12 Final line search alpha, max atom move = 1 7.3707e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42571 | 0.42571 | 0.42571 | 0.0 | 79.22 Neigh | 0.040137 | 0.040137 | 0.040137 | 0.0 | 7.47 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 3.60 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.13 Other | | 0.05131 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940605 -409.74082 -409.74082 -239.5423 135.36614 -52.851815 -801.14123 -409.74082 0 940700 -409.74379 -409.74379 -9.48354 -0.76611032 -1.1223216 -26.562188 -409.74379 0 940800 -409.7438 -409.7438 0.21893133 0.24225425 0.21812446 0.19641527 -409.7438 0 940900 -409.7438 -409.7438 0.068094021 0.069674732 -0.07996998 0.21457731 -409.7438 0 941000 -409.7438 -409.7438 -0.032049893 -0.023552912 -0.019909308 -0.052687458 -409.7438 0 941027 -409.7438 -409.7438 0.00016127114 -0.01915168 0.012843051 0.0067924424 -409.7438 0 Loop time of 0.270857 on 1 procs for 422 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.740818913 -409.743800837 -409.743800837 Force two-norm initial, final = 0.727575 2.17424e-05 Force max component initial, final = 0.686927 1.64147e-05 Final line search alpha, max atom move = 1 1.64147e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21582 | 0.21582 | 0.21582 | 0.0 | 79.68 Neigh | 0.017688 | 0.017688 | 0.017688 | 0.0 | 6.53 Comm | 0.009824 | 0.009824 | 0.009824 | 0.0 | 3.63 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.14 Other | | 0.02706 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941027 -409.81738 -409.81738 -249.5762 161.57916 -1.113409 -909.19436 -409.81738 0 941100 -409.82124 -409.82124 9.551868 34.386065 -13.252433 7.5219724 -409.82124 0 941200 -409.82129 -409.82129 -3.6952358 -2.4077521 -4.7076916 -3.9702635 -409.82129 0 941300 -409.82129 -409.82129 -0.066660999 -0.20309061 -0.52271257 0.52582018 -409.82129 0 941400 -409.82129 -409.82129 0.066941619 0.024318798 0.11008447 0.066421593 -409.82129 0 941500 -409.82129 -409.82129 0.00091830121 0.0013686472 0.00059621317 0.00079004326 -409.82129 0 941600 -409.82129 -409.82129 1.821602e-07 -3.9030748e-06 -8.2558944e-07 5.2751449e-06 -409.82129 0 941700 -409.82129 -409.82129 1.7745319e-08 1.2439542e-07 9.2105266e-09 -8.0369994e-08 -409.82129 0 941753 -409.82129 -409.82129 -1.9126949e-08 -4.110292e-08 -1.6459213e-08 1.812872e-10 -409.82129 0 Loop time of 0.441883 on 1 procs for 726 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.817378734 -409.821294642 -409.821294642 Force two-norm initial, final = 0.825661 3.83319e-11 Force max component initial, final = 0.779371 3.52182e-11 Final line search alpha, max atom move = 1 3.52182e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35961 | 0.35961 | 0.35961 | 0.0 | 81.38 Neigh | 0.021858 | 0.021858 | 0.021858 | 0.0 | 4.95 Comm | 0.015492 | 0.015492 | 0.015492 | 0.0 | 3.51 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.15 Other | | 0.04415 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941753 -409.90485 -409.90485 -323.11523 140.21073 12.434051 -1121.9905 -409.90485 0 941800 -409.91017 -409.91017 -127.72051 -135.53606 -56.465179 -191.16029 -409.91017 0 941900 -409.9104 -409.9104 3.246126 11.369534 2.1405603 -3.7717164 -409.9104 0 942000 -409.91041 -409.91041 -5.2053849 -9.7438408 -4.3262993 -1.5460145 -409.91041 0 942100 -409.91041 -409.91041 0.76623169 1.1210166 0.20936965 0.96830887 -409.91041 0 942200 -409.91041 -409.91041 0.0048759733 -0.010344525 0.016410675 0.0085617702 -409.91041 0 942300 -409.91041 -409.91041 -3.6337007e-07 1.3513754e-07 -9.0777776e-07 -3.1747e-07 -409.91041 0 942390 -409.91041 -409.91041 -1.5464485e-08 -7.8903767e-08 -4.8626929e-08 8.1137241e-08 -409.91041 0 Loop time of 0.407754 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.904847592 -409.910410253 -409.910410253 Force two-norm initial, final = 1.00646 1.07873e-10 Force max component initial, final = 0.961516 6.95443e-11 Final line search alpha, max atom move = 1 6.95443e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32577 | 0.32577 | 0.32577 | 0.0 | 79.89 Neigh | 0.026073 | 0.026073 | 0.026073 | 0.0 | 6.39 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 3.60 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.13 Other | | 0.04059 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942390 -410.00326 -410.00326 -370.84712 97.363558 15.767005 -1225.6719 -410.00326 0 942400 -410.00843 -410.00843 71.441588 598.17169 229.20048 -613.04741 -410.00843 0 942500 -410.00996 -410.00996 -7.800954 3.9557295 1.9762417 -29.334833 -410.00996 0 942600 -410.00997 -410.00997 -0.86767108 -0.32866175 -1.7419284 -0.53242312 -410.00997 0 942700 -410.00997 -410.00997 -1.0001177 -0.93963255 -1.9788532 -0.08186731 -410.00997 0 942800 -410.00997 -410.00997 0.097139191 0.23803779 0.064483958 -0.011104172 -410.00997 0 942900 -410.00997 -410.00997 0.13489587 0.38000046 0.16581591 -0.14112876 -410.00997 0 942904 -410.00997 -410.00997 -0.034354122 0.060245575 -0.073275149 -0.090032793 -410.00997 0 Loop time of 0.322661 on 1 procs for 514 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003257111 -410.009974601 -410.009974601 Force two-norm initial, final = 1.09533 0.000118151 Force max component initial, final = 1.05001 7.71443e-05 Final line search alpha, max atom move = 1 7.71443e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2502 | 0.2502 | 0.2502 | 0.0 | 77.54 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 9.31 Comm | 0.011767 | 0.011767 | 0.011767 | 0.0 | 3.65 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.12 Other | | 0.03016 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942904 -410.10952 -410.10952 -343.64548 100.61726 39.361303 -1170.915 -410.10952 0 943000 -410.11619 -410.11619 -2.8229727 -2.8875028 -4.4361088 -1.1453065 -410.11619 0 943100 -410.11627 -410.11627 1.3920337 0.61419022 3.0256866 0.53622416 -410.11627 0 943200 -410.11627 -410.11627 2.2974223 1.8211768 2.2231513 2.8479389 -410.11627 0 943300 -410.11627 -410.11627 0.60297178 1.1300462 -0.86407297 1.5429421 -410.11627 0 943400 -410.11627 -410.11627 0.045455614 -0.046742836 0.34630815 -0.16319847 -410.11627 0 943500 -410.11627 -410.11627 0.0060518383 0.33142727 -0.37123379 0.057962034 -410.11627 0 943600 -410.11627 -410.11627 0.026912432 0.25202868 -0.23046461 0.059173225 -410.11627 0 943700 -410.11627 -410.11627 0.0034473005 0.032225827 -0.010861445 -0.011022481 -410.11627 0 943800 -410.11627 -410.11627 6.812406e-05 6.9636725e-05 9.9992163e-05 3.4743293e-05 -410.11627 0 943900 -410.11627 -410.11627 -2.4813618e-07 -6.5469024e-08 1.340938e-06 -2.0198775e-06 -410.11627 0 944000 -410.11627 -410.11627 8.2747886e-09 3.2314197e-09 -3.3570499e-08 5.5163445e-08 -410.11627 0 944067 -410.11627 -410.11627 -6.4298191e-09 -9.1214881e-09 -4.4259911e-09 -5.741978e-09 -410.11627 0 Loop time of 0.705592 on 1 procs for 1163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109517483 -410.116267622 -410.116267622 Force two-norm initial, final = 1.0534 1.31088e-11 Force max component initial, final = 1.00273 7.80702e-12 Final line search alpha, max atom move = 1 7.80702e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57862 | 0.57862 | 0.57862 | 0.0 | 82.00 Neigh | 0.030803 | 0.030803 | 0.030803 | 0.0 | 4.37 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 3.45 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.14 Other | | 0.07063 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944067 -410.21768 -410.21768 -323.74477 57.64324 46.10201 -1074.9796 -410.21768 0 944100 -410.22401 -410.22401 80.153322 199.80237 22.433803 18.223792 -410.22401 0 944200 -410.22446 -410.22446 1.5934487 1.6689567 1.6792847 1.4321046 -410.22446 0 944300 -410.22446 -410.22446 0.98352017 2.1167022 0.33446848 0.49938983 -410.22446 0 944400 -410.22446 -410.22446 0.011770006 -0.001370717 0.018336243 0.018344492 -410.22446 0 944500 -410.22446 -410.22446 0.00026224009 0.00063762946 -0.00037626827 0.00052535907 -410.22446 0 944600 -410.22446 -410.22446 8.1663009e-07 8.2833821e-07 7.7048765e-07 8.5106443e-07 -410.22446 0 944616 -410.22446 -410.22446 6.5126347e-07 4.3941752e-07 7.4533812e-07 7.6903476e-07 -410.22446 0 Loop time of 0.346283 on 1 procs for 549 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217677619 -410.224463061 -410.224463061 Force two-norm initial, final = 0.972613 9.93836e-10 Force max component initial, final = 0.920267 6.58499e-10 Final line search alpha, max atom move = 1 6.58499e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27514 | 0.27514 | 0.27514 | 0.0 | 79.46 Neigh | 0.024081 | 0.024081 | 0.024081 | 0.0 | 6.95 Comm | 0.012618 | 0.012618 | 0.012618 | 0.0 | 3.64 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.14 Other | | 0.03386 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944616 -410.32324 -410.32324 -266.89375 65.524908 128.19994 -994.40609 -410.32324 0 944700 -410.32872 -410.32872 -30.6912 26.05669 -45.099141 -73.031149 -410.32872 0 944800 -410.32879 -410.32879 -0.32463278 1.0617408 -0.1844709 -1.8511682 -410.32879 0 944900 -410.3288 -410.3288 -0.24659679 1.0139147 0.76431116 -2.5180163 -410.3288 0 945000 -410.3288 -410.3288 -0.22404216 -0.98617042 0.47681461 -0.16277065 -410.3288 0 945100 -410.3288 -410.3288 0.054739672 0.039841073 0.047510274 0.076867668 -410.3288 0 945200 -410.3288 -410.3288 -9.8089578e-06 0.00011660879 -8.4493858e-05 -6.1541801e-05 -410.3288 0 945300 -410.3288 -410.3288 -2.1373355e-05 -1.4041724e-05 -2.5083138e-05 -2.4995203e-05 -410.3288 0 945400 -410.3288 -410.3288 6.3501596e-09 3.1951767e-09 1.9409336e-08 -3.5540342e-09 -410.3288 0 945430 -410.3288 -410.3288 2.9406372e-09 8.4021794e-09 7.6330704e-09 -7.2133381e-09 -410.3288 0 Loop time of 0.542766 on 1 procs for 814 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32324159 -410.328797321 -410.328797321 Force two-norm initial, final = 0.906966 2.1153e-11 Force max component initial, final = 0.851003 7.18736e-12 Final line search alpha, max atom move = 1 7.18736e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43368 | 0.43368 | 0.43368 | 0.0 | 79.90 Neigh | 0.034176 | 0.034176 | 0.034176 | 0.0 | 6.30 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 3.57 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.13 Other | | 0.05469 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945430 -410.41746 -410.41746 -227.43494 -6.8317933 178.60781 -854.08083 -410.41746 0 945500 -410.4219 -410.4219 12.870485 19.034049 9.7182727 9.8591326 -410.4219 0 945600 -410.42195 -410.42195 -2.8088309 -3.2286806 -0.90031872 -4.2974934 -410.42195 0 945700 -410.42195 -410.42195 -2.7228861 0.10000647 -4.8229551 -3.4457098 -410.42195 0 945800 -410.42195 -410.42195 5.2489947 -0.44714429 4.8934832 11.300645 -410.42195 0 945900 -410.42195 -410.42195 0.04503233 0.055149538 0.10212037 -0.022172914 -410.42195 0 946000 -410.42195 -410.42195 0.17602241 0.23561896 0.030225254 0.26222301 -410.42195 0 946026 -410.42195 -410.42195 0.041934212 0.043787141 0.026372266 0.05564323 -410.42195 0 Loop time of 0.389117 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417463207 -410.421950359 -410.421950359 Force two-norm initial, final = 0.788613 6.64923e-05 Force max component initial, final = 0.730736 4.76196e-05 Final line search alpha, max atom move = 1 4.76196e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31354 | 0.31354 | 0.31354 | 0.0 | 80.58 Neigh | 0.021567 | 0.021567 | 0.021567 | 0.0 | 5.54 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.52 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.14 Other | | 0.03968 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946026 -410.49455 -410.49455 -173.47871 -92.453989 234.03995 -662.0221 -410.49455 0 946100 -410.49719 -410.49719 -6.7544319 0.56184904 -41.623703 20.798558 -410.49719 0 946200 -410.49724 -410.49724 0.76845722 0.43976195 1.3551611 0.51044865 -410.49724 0 946300 -410.49724 -410.49724 -4.0317215 -4.7687711 -0.82209868 -6.5042947 -410.49724 0 946400 -410.49724 -410.49724 -0.018348292 -0.0019584976 -0.029624762 -0.023461616 -410.49724 0 946500 -410.49724 -410.49724 -0.0031227414 -0.0029455452 -0.00163414 -0.0047885389 -410.49724 0 946557 -410.49724 -410.49724 -0.00014386989 -7.5612775e-05 -0.00042744426 7.1447353e-05 -410.49724 0 Loop time of 0.316239 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494546536 -410.497240368 -410.497240368 Force two-norm initial, final = 0.639235 3.85835e-07 Force max component initial, final = 0.566283 3.65507e-07 Final line search alpha, max atom move = 1 3.65507e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25386 | 0.25386 | 0.25386 | 0.0 | 80.28 Neigh | 0.02019 | 0.02019 | 0.02019 | 0.0 | 6.38 Comm | 0.011215 | 0.011215 | 0.011215 | 0.0 | 3.55 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.15 Other | | 0.03042 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946557 -410.54789 -410.54789 -152.08795 -219.68543 286.30205 -522.88046 -410.54789 0 946600 -410.54933 -410.54933 18.452782 16.685442 36.247319 2.4255844 -410.54933 0 946700 -410.5494 -410.5494 1.4983406 2.2183359 3.659297 -1.382611 -410.5494 0 946800 -410.5494 -410.5494 3.4211018 1.9725088 5.3982572 2.8925395 -410.5494 0 946900 -410.54941 -410.54941 -0.10671545 -0.39307634 0.22891319 -0.15598319 -410.54941 0 947000 -410.54941 -410.54941 -0.02457908 -0.074893535 0.15076259 -0.1496063 -410.54941 0 947100 -410.54941 -410.54941 -0.053896275 -0.023192884 -0.0096449201 -0.12885102 -410.54941 0 947177 -410.54941 -410.54941 0.001721099 -0.0041657887 0.009704087 -0.0003750012 -410.54941 0 Loop time of 0.38556 on 1 procs for 620 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.547894434 -410.549405205 -410.549405205 Force two-norm initial, final = 0.562827 1.32927e-05 Force max component initial, final = 0.447199 8.29636e-06 Final line search alpha, max atom move = 1 8.29636e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30071 | 0.30071 | 0.30071 | 0.0 | 77.99 Neigh | 0.034092 | 0.034092 | 0.034092 | 0.0 | 8.84 Comm | 0.014109 | 0.014109 | 0.014109 | 0.0 | 3.66 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.13 Other | | 0.03606 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947177 -410.57561 -410.57561 -78.482246 -300.16791 330.95902 -266.23785 -410.57561 0 947200 -410.57604 -410.57604 -4.1874666 -6.333501 1.2511654 -7.4800641 -410.57604 0 947300 -410.57608 -410.57608 -4.8034375 -7.7142872 -0.64635286 -6.0496726 -410.57608 0 947400 -410.57608 -410.57608 -0.5319155 -0.56791828 -0.71807796 -0.30975028 -410.57608 0 947500 -410.57608 -410.57608 -0.11155323 0.040593927 0.019672461 -0.39492606 -410.57608 0 947600 -410.57608 -410.57608 0.10511243 0.093107232 0.10667361 0.11555644 -410.57608 0 947700 -410.57608 -410.57608 0.0012651277 0.00065360865 0.0039973657 -0.00085559124 -410.57608 0 947800 -410.57608 -410.57608 0.00045937931 0.00061060534 0.0021798267 -0.0014122941 -410.57608 0 947900 -410.57608 -410.57608 -3.6968064e-06 4.8586316e-05 -4.0234868e-05 -1.9441868e-05 -410.57608 0 948000 -410.57608 -410.57608 -3.5932494e-08 -8.12917e-09 -1.2690041e-08 -8.6978272e-08 -410.57608 0 948038 -410.57608 -410.57608 -1.104674e-08 9.1950173e-09 -2.9645792e-09 -3.9370658e-08 -410.57608 0 Loop time of 0.501017 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575609541 -410.576080626 -410.576080626 Force two-norm initial, final = 0.451423 3.5428e-11 Force max component initial, final = 0.283023 3.3671e-11 Final line search alpha, max atom move = 1 3.3671e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42263 | 0.42263 | 0.42263 | 0.0 | 84.36 Neigh | 0.0089276 | 0.0089276 | 0.0089276 | 0.0 | 1.78 Comm | 0.016986 | 0.016986 | 0.016986 | 0.0 | 3.39 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.14 Other | | 0.05163 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948038 -410.57857 -410.57857 -7.8422861 -359.44566 359.62655 -23.707753 -410.57857 0 948100 -410.57869 -410.57869 0.78041961 1.7281979 0.85788272 -0.24482174 -410.57869 0 948200 -410.57869 -410.57869 1.1996788 1.6980687 1.9666878 -0.065720265 -410.57869 0 948300 -410.57869 -410.57869 -0.50947662 -1.0980305 -0.5000213 0.069621994 -410.57869 0 948400 -410.57869 -410.57869 -0.0099035673 0.014300729 -0.025211416 -0.018800015 -410.57869 0 948500 -410.57869 -410.57869 -0.015981894 0.025935341 -0.047002203 -0.02687882 -410.57869 0 948576 -410.57869 -410.57869 -0.00056640315 -0.00039498259 -0.00033082405 -0.0009734028 -410.57869 0 Loop time of 0.349083 on 1 procs for 538 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578568896 -410.578688068 -410.578688068 Force two-norm initial, final = 0.435688 1.50254e-06 Force max component initial, final = 0.30752 8.32371e-07 Final line search alpha, max atom move = 1 8.32371e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29485 | 0.29485 | 0.29485 | 0.0 | 84.46 Neigh | 0.0037999 | 0.0037999 | 0.0037999 | 0.0 | 1.09 Comm | 0.011748 | 0.011748 | 0.011748 | 0.0 | 3.37 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.17 Other | | 0.03802 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948576 -410.5614 -410.5614 51.213141 -390.16842 367.89776 175.91009 -410.5614 0 948600 -410.56166 -410.56166 -1.9578735 -0.48196779 5.3560019 -10.747655 -410.56166 0 948700 -410.56167 -410.56167 -0.14599406 -0.65681585 2.2340267 -2.0151931 -410.56167 0 948800 -410.56167 -410.56167 0.81882805 0.38561408 1.901259 0.16961102 -410.56167 0 948900 -410.56167 -410.56167 -0.062400324 -0.19774716 -0.12506578 0.13561197 -410.56167 0 949000 -410.56167 -410.56167 -0.00036641177 -0.00013501077 -0.00048246679 -0.00048175776 -410.56167 0 949009 -410.56167 -410.56167 -1.5524106e-05 0.0018565837 -0.0011498334 -0.00075332261 -410.56167 0 Loop time of 0.273803 on 1 procs for 433 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.561401105 -410.561674786 -410.561674786 Force two-norm initial, final = 0.485331 2.09725e-06 Force max component initial, final = 0.333635 1.58818e-06 Final line search alpha, max atom move = 1 1.58818e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23078 | 0.23078 | 0.23078 | 0.0 | 84.29 Neigh | 0.0041792 | 0.0041792 | 0.0041792 | 0.0 | 1.53 Comm | 0.0092299 | 0.0092299 | 0.0092299 | 0.0 | 3.37 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.14 Other | | 0.02915 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949009 -410.5306 -410.5306 93.096562 -390.65003 355.18005 314.75967 -410.5306 0 949100 -410.53119 -410.53119 2.6403644 0.69127187 2.9358435 4.2939778 -410.53119 0 949200 -410.53119 -410.53119 0.088261205 0.11425402 0.12258004 0.027949557 -410.53119 0 949300 -410.53119 -410.53119 0.17512843 0.044475447 0.1102666 0.37064323 -410.53119 0 949400 -410.53119 -410.53119 0.0037883665 0.0039515952 0.0044293285 0.0029841758 -410.53119 0 949500 -410.53119 -410.53119 1.4379195e-05 -1.9227106e-05 3.3393914e-05 2.8970779e-05 -410.53119 0 949600 -410.53119 -410.53119 2.6036554e-08 4.4794976e-08 4.636306e-08 -1.3048373e-08 -410.53119 0 949675 -410.53119 -410.53119 -8.7918594e-11 4.1724644e-09 -2.6040477e-10 -4.1758154e-09 -410.53119 0 Loop time of 0.426808 on 1 procs for 666 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53059554 -410.531192806 -410.531192806 Force two-norm initial, final = 0.533039 5.84949e-12 Force max component initial, final = 0.334059 3.57057e-12 Final line search alpha, max atom move = 1 3.57057e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35115 | 0.35115 | 0.35115 | 0.0 | 82.27 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 3.68 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 3.47 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.15 Other | | 0.04442 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949675 -410.49287 -410.49287 116.04686 -363.98243 324.14813 387.97487 -410.49287 0 949700 -410.49363 -410.49363 -39.332512 -89.410563 -10.364282 -18.222693 -410.49363 0 949800 -410.49369 -410.49369 -0.75199867 -1.7037837 -0.81661788 0.26440562 -410.49369 0 949900 -410.49369 -410.49369 -0.078188018 -0.14053646 -0.13994556 0.045917964 -410.49369 0 950000 -410.49369 -410.49369 0.00044759786 0.0022198156 -0.0031439731 0.002266951 -410.49369 0 950012 -410.49369 -410.49369 0.0033682622 0.0028952054 0.0033938022 0.0038157791 -410.49369 0 Loop time of 0.226333 on 1 procs for 337 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492874324 -410.493693697 -410.493693697 Force two-norm initial, final = 0.543579 5.75807e-06 Force max component initial, final = 0.331794 3.26289e-06 Final line search alpha, max atom move = 1 3.26289e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1825 | 0.1825 | 0.1825 | 0.0 | 80.63 Neigh | 0.011683 | 0.011683 | 0.011683 | 0.0 | 5.16 Comm | 0.0081222 | 0.0081222 | 0.0081222 | 0.0 | 3.59 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.13 Other | | 0.02365 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950012 -410.4541 -410.4541 121.39938 -315.81542 279.1396 400.87398 -410.4541 0 950100 -410.45493 -410.45493 -0.40707244 1.6834499 -3.0411977 0.1365305 -410.45493 0 950200 -410.45493 -410.45493 1.1973968 0.99698462 1.2013369 1.3938688 -410.45493 0 950300 -410.45494 -410.45494 -0.44716088 -0.50223617 -0.12013976 -0.7191067 -410.45494 0 950400 -410.45494 -410.45494 0.098966133 0.38787721 -0.13167064 0.040691837 -410.45494 0 950500 -410.45494 -410.45494 0.0001365138 0.0014105665 0.00029229355 -0.0012933186 -410.45494 0 950600 -410.45494 -410.45494 1.027014e-06 -2.4932876e-06 -1.079771e-06 6.6541005e-06 -410.45494 0 950700 -410.45494 -410.45494 -1.2415824e-07 -1.6519737e-07 -1.120577e-07 -9.5219643e-08 -410.45494 0 950800 -410.45494 -410.45494 -4.8432452e-08 1.7391874e-08 -8.4813842e-08 -7.7875389e-08 -410.45494 0 950897 -410.45494 -410.45494 8.9489711e-10 2.1899747e-09 1.8561669e-09 -1.3614503e-09 -410.45494 0 Loop time of 0.62117 on 1 procs for 885 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454102052 -410.45493523 -410.45493523 Force two-norm initial, final = 0.509632 4.36828e-12 Force max component initial, final = 0.342855 1.87368e-12 Final line search alpha, max atom move = 1 1.87368e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5098 | 0.5098 | 0.5098 | 0.0 | 82.07 Neigh | 0.0212 | 0.0212 | 0.0212 | 0.0 | 3.41 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 3.50 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.14 Other | | 0.06743 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950897 -410.41884 -410.41884 112.24283 -252.32711 224.65051 364.4051 -410.41884 0 950900 -410.41894 -410.41894 76.308253 29.9897 -31.031264 229.96633 -410.41894 0 951000 -410.41951 -410.41951 0.6840682 1.0585957 2.8757004 -1.8820915 -410.41951 0 951100 -410.41951 -410.41951 0.62295529 0.6913258 0.30322775 0.8743123 -410.41951 0 951200 -410.41951 -410.41951 0.74460209 0.85367856 0.40083224 0.97929547 -410.41951 0 951300 -410.41951 -410.41951 0.024612241 0.39257157 -0.27351521 -0.045219636 -410.41951 0 951400 -410.41951 -410.41951 -0.0105122 -0.0055975886 -0.016852874 -0.0090861377 -410.41951 0 951445 -410.41951 -410.41951 0.00070322713 3.1038268e-05 0.00092113203 0.0011575111 -410.41951 0 Loop time of 0.363153 on 1 procs for 548 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418840252 -410.419508071 -410.419508071 Force two-norm initial, final = 0.436531 1.93395e-06 Force max component initial, final = 0.311693 9.89986e-07 Final line search alpha, max atom move = 1 9.89986e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29965 | 0.29965 | 0.29965 | 0.0 | 82.51 Neigh | 0.01154 | 0.01154 | 0.01154 | 0.0 | 3.18 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 3.46 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.14 Other | | 0.0388 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951445 -410.39063 -410.39063 77.419091 -136.12496 143.79715 224.58508 -410.39063 0 951500 -410.39103 -410.39103 4.6133245 4.7886991 4.5135062 4.5377681 -410.39103 0 951600 -410.39104 -410.39104 -0.70727404 -0.15919481 -1.5112953 -0.45133202 -410.39104 0 951700 -410.39104 -410.39104 -0.0081781971 -0.22253995 0.26429019 -0.06628483 -410.39104 0 951800 -410.39104 -410.39104 0.03877996 -0.029117206 -0.0043880306 0.14984512 -410.39104 0 951900 -410.39104 -410.39104 0.01134615 0.0061215843 0.034272046 -0.006355179 -410.39104 0 952000 -410.39104 -410.39104 0.002330667 -0.015484606 0.031081039 -0.0086044318 -410.39104 0 952100 -410.39104 -410.39104 -2.7822799e-05 0.0004795922 0.00019639109 -0.00075945169 -410.39104 0 952200 -410.39104 -410.39104 4.1052124e-06 1.3282231e-05 -5.8313906e-06 4.8647967e-06 -410.39104 0 952252 -410.39104 -410.39104 -7.4872632e-10 -1.2579443e-09 -1.4843291e-09 4.960944e-10 -410.39104 0 Loop time of 0.557357 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.390629594 -410.391043694 -410.391043694 Force two-norm initial, final = 0.267386 3.66569e-12 Force max component initial, final = 0.192115 1.26976e-12 Final line search alpha, max atom move = 1 1.26976e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46271 | 0.46271 | 0.46271 | 0.0 | 83.02 Neigh | 0.012268 | 0.012268 | 0.012268 | 0.0 | 2.20 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 3.48 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.14 Other | | 0.06207 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952252 -410.37301 -410.37301 51.596277 -28.471546 74.628115 108.63226 -410.37301 0 952300 -410.37316 -410.37316 3.374677 12.574907 -2.446586 -0.0042897181 -410.37316 0 952400 -410.37316 -410.37316 1.6506832 0.48078962 0.63313908 3.838121 -410.37316 0 952500 -410.37317 -410.37317 0.16063368 0.28940634 0.12379165 0.068703052 -410.37317 0 952600 -410.37317 -410.37317 0.47240052 0.19528609 0.57009745 0.65181803 -410.37317 0 952700 -410.37317 -410.37317 -1.3852814e-06 1.3643638e-05 1.8913772e-05 -3.6713255e-05 -410.37317 0 952800 -410.37317 -410.37317 4.8320904e-07 6.473533e-07 4.7003452e-07 3.322393e-07 -410.37317 0 952900 -410.37317 -410.37317 -4.6467497e-09 2.2931986e-10 -1.1956207e-08 -2.2133616e-09 -410.37317 0 952928 -410.37317 -410.37317 1.1847706e-09 -8.9821135e-10 2.7570048e-09 1.6955184e-09 -410.37317 0 Loop time of 0.461093 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373007245 -410.373166277 -410.373166277 Force two-norm initial, final = 0.126348 3.05659e-12 Force max component initial, final = 0.0929345 2.35865e-12 Final line search alpha, max atom move = 1 2.35865e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38456 | 0.38456 | 0.38456 | 0.0 | 83.40 Neigh | 0.0088143 | 0.0088143 | 0.0088143 | 0.0 | 1.91 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 3.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.14 Other | | 0.05109 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952928 -410.36655 -410.36655 -0.93479842 11.870517 4.3193213 -18.994233 -410.36655 0 953000 -410.36657 -410.36657 2.1419782 5.6478918 2.3549941 -1.5769513 -410.36657 0 953100 -410.36657 -410.36657 0.064302935 0.38080571 0.50474984 -0.69264675 -410.36657 0 953200 -410.36657 -410.36657 0.22016349 0.70946293 -0.73726791 0.68829544 -410.36657 0 953300 -410.36657 -410.36657 0.0094277198 0.04353775 0.10231166 -0.11756626 -410.36657 0 953400 -410.36657 -410.36657 -0.0023683179 -0.0018481744 0.0037588239 -0.0090156033 -410.36657 0 953500 -410.36657 -410.36657 -3.5339904e-05 -2.1714369e-05 -2.1080512e-05 -6.3224831e-05 -410.36657 0 953600 -410.36657 -410.36657 -3.3164773e-07 5.2989217e-06 7.1611415e-06 -1.3455006e-05 -410.36657 0 953700 -410.36657 -410.36657 -2.6606301e-09 -5.0261038e-09 -2.4588567e-09 -4.969297e-10 -410.36657 0 953761 -410.36657 -410.36657 -3.996682e-09 1.1946054e-09 -7.8450802e-09 -5.3395712e-09 -410.36657 0 Loop time of 0.586697 on 1 procs for 833 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366550801 -410.366569808 -410.366569808 Force two-norm initial, final = 0.0264581 1.16846e-11 Force max component initial, final = 0.0162502 6.71172e-12 Final line search alpha, max atom move = 1 6.71172e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49882 | 0.49882 | 0.49882 | 0.0 | 85.02 Neigh | 0.0038638 | 0.0038638 | 0.0038638 | 0.0 | 0.66 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 3.30 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.14 Other | | 0.06368 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953761 -410.37006 -410.37006 -24.531589 -7.6953349 -27.379116 -38.520315 -410.37006 0 953800 -410.37008 -410.37008 -6.0322841 -1.7632098 -15.103332 -1.2303104 -410.37008 0 953900 -410.37009 -410.37009 0.60070981 -2.2585173 1.4345348 2.626112 -410.37009 0 954000 -410.37009 -410.37009 -0.13493767 -0.7387476 -0.58952544 0.92346004 -410.37009 0 954100 -410.37009 -410.37009 -0.049049203 -0.016814378 0.02606281 -0.15639604 -410.37009 0 954200 -410.37009 -410.37009 -0.0081157144 -0.0085896225 -0.0022232906 -0.01353423 -410.37009 0 954291 -410.37009 -410.37009 4.5078226e-05 2.3435969e-05 8.8703145e-05 2.3095563e-05 -410.37009 0 Loop time of 0.369514 on 1 procs for 530 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370057353 -410.370086311 -410.370086311 Force two-norm initial, final = 0.0463231 1.18223e-07 Force max component initial, final = 0.0329553 7.5887e-08 Final line search alpha, max atom move = 1 7.5887e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30373 | 0.30373 | 0.30373 | 0.0 | 82.20 Neigh | 0.0039458 | 0.0039458 | 0.0039458 | 0.0 | 1.07 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 5.63 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.16 Other | | 0.04032 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954291 -410.38446 -410.38446 -84.032765 21.807919 -99.815504 -174.09071 -410.38446 0 954300 -410.38459 -410.38459 45.967122 52.365689 51.784839 33.750837 -410.38459 0 954400 -410.38464 -410.38464 -0.72467882 -0.38557237 -2.4462417 0.65777764 -410.38464 0 954500 -410.38464 -410.38464 -0.066274762 0.14729883 -0.59337631 0.2472532 -410.38464 0 954600 -410.38464 -410.38464 0.0073103565 -0.050577033 0.022673577 0.049834526 -410.38464 0 954641 -410.38464 -410.38464 -0.00080019087 0.0030896796 -0.0065556989 0.0010654467 -410.38464 0 Loop time of 0.238651 on 1 procs for 350 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384464816 -410.384638156 -410.384638156 Force two-norm initial, final = 0.18051 7.02926e-06 Force max component initial, final = 0.148937 5.60825e-06 Final line search alpha, max atom move = 1 5.60825e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19729 | 0.19729 | 0.19729 | 0.0 | 82.67 Neigh | 0.0063453 | 0.0063453 | 0.0063453 | 0.0 | 2.66 Comm | 0.0083706 | 0.0083706 | 0.0083706 | 0.0 | 3.51 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.13 Other | | 0.02626 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954641 -410.40916 -410.40916 -97.023362 127.01235 -158.10959 -259.97284 -410.40916 0 954700 -410.40953 -410.40953 0.47982145 -1.3232496 0.88269889 1.8800151 -410.40953 0 954800 -410.40954 -410.40954 0.34337075 0.42744333 0.38901404 0.21365489 -410.40954 0 954900 -410.40954 -410.40954 -0.19479575 0.19523326 -0.19570094 -0.58391957 -410.40954 0 955000 -410.40954 -410.40954 0.073769661 0.24122512 0.19252747 -0.21244361 -410.40954 0 955100 -410.40954 -410.40954 -1.3277511e-05 -2.7261395e-05 3.129407e-06 -1.5700544e-05 -410.40954 0 955200 -410.40954 -410.40954 -4.5121553e-07 -5.4178946e-07 -3.4453696e-07 -4.6732017e-07 -410.40954 0 955300 -410.40954 -410.40954 7.3627248e-10 2.6628592e-09 -8.7566812e-10 4.216264e-10 -410.40954 0 955340 -410.40954 -410.40954 1.9079008e-09 1.9774891e-09 3.9501192e-09 -2.0390588e-10 -410.40954 0 Loop time of 0.461434 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409155565 -410.409537228 -410.409537228 Force two-norm initial, final = 0.292304 5.10454e-12 Force max component initial, final = 0.222396 3.37912e-12 Final line search alpha, max atom move = 1 3.37912e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38213 | 0.38213 | 0.38213 | 0.0 | 82.81 Neigh | 0.011845 | 0.011845 | 0.011845 | 0.0 | 2.57 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 3.50 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.15 Other | | 0.0505 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955340 -410.44074 -410.44074 -94.25615 243.22684 -209.71163 -316.28366 -410.44074 0 955400 -410.44132 -410.44132 9.8030186 17.702277 15.810935 -4.1041559 -410.44132 0 955500 -410.44133 -410.44133 -0.28593179 0.15360657 -0.30215659 -0.70924536 -410.44133 0 955600 -410.44133 -410.44133 0.25686627 0.36266345 0.28765905 0.12027631 -410.44133 0 955700 -410.44133 -410.44133 0.051059417 0.062390648 0.037290261 0.053497342 -410.44133 0 955800 -410.44133 -410.44133 -0.045894636 -0.044223889 -0.040815205 -0.052644814 -410.44133 0 955900 -410.44133 -410.44133 -0.0034489768 -0.00044741555 -0.00066176076 -0.009237754 -410.44133 0 956000 -410.44133 -410.44133 -0.0071324259 -0.0074480973 -0.0081075172 -0.0058416632 -410.44133 0 956100 -410.44133 -410.44133 0.0021226907 0.0035205952 0.0035052766 -0.00065779974 -410.44133 0 956200 -410.44133 -410.44133 -4.0353562e-06 -3.7783014e-06 -3.6090742e-06 -4.7186928e-06 -410.44133 0 956300 -410.44133 -410.44133 8.9560069e-09 1.8507306e-07 -1.1933822e-07 -3.8866823e-08 -410.44133 0 956330 -410.44133 -410.44133 -1.3901052e-08 -8.7898158e-09 -1.4756349e-08 -1.815699e-08 -410.44133 0 Loop time of 0.675981 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440742995 -410.441326971 -410.441326971 Force two-norm initial, final = 0.396683 2.38938e-11 Force max component initial, final = 0.270547 1.55326e-11 Final line search alpha, max atom move = 1 1.55326e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5656 | 0.5656 | 0.5656 | 0.0 | 83.67 Neigh | 0.010599 | 0.010599 | 0.010599 | 0.0 | 1.57 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 3.45 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.15 Other | | 0.07526 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956330 -410.47561 -410.47561 -102.55726 302.40168 -260.99142 -349.08205 -410.47561 0 956400 -410.47633 -410.47633 0.65793223 10.978615 -8.1025356 -0.90228239 -410.47633 0 956500 -410.47634 -410.47634 0.24972939 0.64748538 -0.5152906 0.61699338 -410.47634 0 956600 -410.47634 -410.47634 0.011371237 0.06663398 -0.23377818 0.20125791 -410.47634 0 956700 -410.47634 -410.47634 3.6881919e-07 -5.9733806e-06 2.1528006e-05 -1.4448168e-05 -410.47634 0 956726 -410.47634 -410.47634 1.6996986e-06 -5.8132106e-05 -5.1560016e-05 0.00011479122 -410.47634 0 Loop time of 0.279086 on 1 procs for 396 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475607065 -410.476340452 -410.476340452 Force two-norm initial, final = 0.465377 1.24722e-07 Force max component initial, final = 0.29858 9.81936e-08 Final line search alpha, max atom move = 1 9.81936e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22265 | 0.22265 | 0.22265 | 0.0 | 79.78 Neigh | 0.016051 | 0.016051 | 0.016051 | 0.0 | 5.75 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 3.67 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.14 Other | | 0.02969 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956726 -410.50927 -410.50927 -97.294727 347.83149 -304.21544 -335.50023 -410.50927 0 956800 -410.51014 -410.51014 -2.5385028 -16.431069 1.6575034 7.1580576 -410.51014 0 956900 -410.51017 -410.51017 0.15296589 0.20901909 0.78955538 -0.5396768 -410.51017 0 957000 -410.51017 -410.51017 0.47512766 1.3089501 1.6174087 -1.5009758 -410.51017 0 957100 -410.51017 -410.51017 -0.13626991 0.61266149 -1.6764911 0.65501987 -410.51017 0 957200 -410.51017 -410.51017 0.1850756 0.056261875 0.18862718 0.31033774 -410.51017 0 957300 -410.51017 -410.51017 0.19660678 0.2380043 0.1688294 0.18298663 -410.51017 0 957400 -410.51017 -410.51017 0.1320497 0.16754769 0.11896193 0.10963949 -410.51017 0 957500 -410.51017 -410.51017 -0.022372631 -0.11837146 0.036991373 0.014262194 -410.51017 0 957600 -410.51017 -410.51017 0.00061850747 0.00039107558 0.00088838488 0.00057606194 -410.51017 0 957700 -410.51017 -410.51017 -6.1736747e-06 -1.5512019e-06 -2.9222519e-06 -1.404757e-05 -410.51017 0 957790 -410.51017 -410.51017 1.6763086e-07 -1.0917991e-07 8.0810852e-08 5.3126163e-07 -410.51017 0 Loop time of 0.750703 on 1 procs for 1064 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.509270228 -410.510170244 -410.510170244 Force two-norm initial, final = 0.498697 4.82224e-10 Force max component initial, final = 0.297486 4.54416e-10 Final line search alpha, max atom move = 1 4.54416e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61511 | 0.61511 | 0.61511 | 0.0 | 81.94 Neigh | 0.024776 | 0.024776 | 0.024776 | 0.0 | 3.30 Comm | 0.026458 | 0.026458 | 0.026458 | 0.0 | 3.52 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.15 Other | | 0.08303 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957790 -410.53739 -410.53739 -75.326266 379.42176 -337.56622 -267.83434 -410.53739 0 957800 -410.53782 -410.53782 -105.6391 -4.7948652 -220.91553 -91.206895 -410.53782 0 957900 -410.53801 -410.53801 -3.0427149 -27.721396 17.825531 0.76772 -410.53801 0 958000 -410.53802 -410.53802 -0.13902306 4.3903326 -8.8350768 4.027675 -410.53802 0 958100 -410.53802 -410.53802 0.072257757 0.10393609 0.14951447 -0.036677298 -410.53802 0 958200 -410.53802 -410.53802 0.0010625491 0.00080382931 0.001377864 0.001005954 -410.53802 0 958300 -410.53802 -410.53802 1.4377809e-06 -1.1749174e-05 8.5654588e-06 7.4970576e-06 -410.53802 0 958400 -410.53802 -410.53802 -2.4092338e-07 -2.0096495e-07 -4.6984682e-07 -5.1958372e-08 -410.53802 0 958426 -410.53802 -410.53802 -7.0125547e-09 -2.9031446e-08 -1.2445524e-08 2.0439305e-08 -410.53802 0 Loop time of 0.468218 on 1 procs for 636 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.537386817 -410.538017911 -410.538017911 Force two-norm initial, final = 0.497978 4.00242e-11 Force max component initial, final = 0.324468 2.4816e-11 Final line search alpha, max atom move = 1 2.4816e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39198 | 0.39198 | 0.39198 | 0.0 | 83.72 Neigh | 0.015929 | 0.015929 | 0.015929 | 0.0 | 3.40 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 3.22 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.12 Other | | 0.04455 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958426 -410.554 -410.554 -38.890253 387.13616 -356.94974 -146.85718 -410.554 0 958500 -410.55424 -410.55424 -0.72560068 -0.22886771 -1.572879 -0.37505535 -410.55424 0 958600 -410.55425 -410.55425 -0.41383976 -0.44127756 -0.47006887 -0.33017285 -410.55425 0 958700 -410.55425 -410.55425 0.26514779 0.35422386 0.35892737 0.082292132 -410.55425 0 958800 -410.55425 -410.55425 -0.23382652 -0.35326909 -0.3559797 0.007769219 -410.55425 0 958900 -410.55425 -410.55425 -0.032883433 -0.01042796 -0.11749934 0.029277001 -410.55425 0 959000 -410.55425 -410.55425 -0.018184825 -0.073279436 0.026373754 -0.0076487932 -410.55425 0 959100 -410.55425 -410.55425 -0.0031027621 0.0051489863 -0.0046614341 -0.0097958387 -410.55425 0 959200 -410.55425 -410.55425 1.655341e-06 1.8861449e-06 1.8538103e-06 1.2260679e-06 -410.55425 0 959300 -410.55425 -410.55425 -1.3825427e-09 -2.0689247e-09 1.4845714e-09 -3.5632748e-09 -410.55425 0 959400 -410.55425 -410.55425 2.9414729e-09 3.987103e-09 5.83709e-09 -9.9977429e-10 -410.55425 0 959414 -410.55425 -410.55425 -4.0660361e-09 -5.0537053e-09 -5.5631642e-09 -1.5812386e-09 -410.55425 0 Loop time of 0.703908 on 1 procs for 988 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.554000346 -410.554245299 -410.554245299 Force two-norm initial, final = 0.469973 6.6923e-12 Force max component initial, final = 0.331033 4.75823e-12 Final line search alpha, max atom move = 1 4.75823e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58888 | 0.58888 | 0.58888 | 0.0 | 83.66 Neigh | 0.0088706 | 0.0088706 | 0.0088706 | 0.0 | 1.26 Comm | 0.024351 | 0.024351 | 0.024351 | 0.0 | 3.46 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.15 Other | | 0.08057 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959414 -410.55255 -410.55255 -40.141132 330.35245 -369.66524 -81.110606 -410.55255 0 959500 -410.55272 -410.55272 -2.6134501 -2.0720142 -3.1452707 -2.6230653 -410.55272 0 959600 -410.55272 -410.55272 -0.13274218 -0.72277009 -0.086599244 0.41114279 -410.55272 0 959700 -410.55272 -410.55272 0.23698885 0.19166499 0.53477393 -0.015472365 -410.55272 0 959800 -410.55272 -410.55272 0.12302758 0.12126632 0.12231695 0.12549947 -410.55272 0 959900 -410.55272 -410.55272 -0.065211008 -0.10775196 -0.048089558 -0.039791508 -410.55272 0 959979 -410.55272 -410.55272 0.027240008 0.039566707 0.02363624 0.018517078 -410.55272 0 Loop time of 0.368977 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552547333 -410.552721574 -410.552721574 Force two-norm initial, final = 0.430333 4.2956e-05 Force max component initial, final = 0.316085 3.38204e-05 Final line search alpha, max atom move = 1 3.38204e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30804 | 0.30804 | 0.30804 | 0.0 | 83.49 Neigh | 0.0068207 | 0.0068207 | 0.0068207 | 0.0 | 1.85 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 3.42 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.16 Other | | 0.04082 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959979 -410.52808 -410.52808 166.1783 370.61709 -322.83771 450.75552 -410.52808 0 960000 -410.52876 -410.52876 -35.196919 -13.751394 -22.235576 -69.603786 -410.52876 0 960100 -410.52886 -410.52886 -1.4057628 -5.7346192 3.0164595 -1.4991285 -410.52886 0 960200 -410.52887 -410.52887 3.3616409 3.8031626 4.4984299 1.7833303 -410.52887 0 960300 -410.52887 -410.52887 -0.25337215 -0.84568299 0.24818375 -0.16261721 -410.52887 0 960400 -410.52887 -410.52887 4.691467e-05 0.003920546 0.00050204074 -0.0042818428 -410.52887 0 960500 -410.52887 -410.52887 -0.00040562274 -0.00040765127 -0.00059153998 -0.00021767698 -410.52887 0 960600 -410.52887 -410.52887 -1.4030138e-06 -7.1762588e-07 -4.9236932e-06 1.4322778e-06 -410.52887 0 960700 -410.52887 -410.52887 4.0587415e-08 2.3293866e-07 -8.0245969e-08 -3.093045e-08 -410.52887 0 960767 -410.52887 -410.52887 -2.4477937e-09 -2.8925625e-09 -1.8899938e-09 -2.5608248e-09 -410.52887 0 Loop time of 0.653113 on 1 procs for 788 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.528081913 -410.528866529 -410.528866529 Force two-norm initial, final = 0.577672 5.14758e-12 Force max component initial, final = 0.385409 2.47296e-12 Final line search alpha, max atom move = 1 2.47296e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55389 | 0.55389 | 0.55389 | 0.0 | 84.81 Neigh | 0.020886 | 0.020886 | 0.020886 | 0.0 | 3.20 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 3.04 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.12 Other | | 0.05762 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960767 -410.47895 -410.47895 189.26379 259.05607 -295.51208 604.24739 -410.47895 0 960800 -410.48052 -410.48052 86.524899 1.0013986 136.43859 122.13471 -410.48052 0 960900 -410.48065 -410.48065 6.4948006 5.1966539 6.8226955 7.4650525 -410.48065 0 961000 -410.48065 -410.48065 0.22172533 0.27085525 0.12103137 0.27328935 -410.48065 0 961100 -410.48065 -410.48065 -0.0035002431 -0.0016857473 0.0059802799 -0.014795262 -410.48065 0 961179 -410.48065 -410.48065 6.6446098e-08 -6.367984e-07 7.1296722e-07 1.2316947e-07 -410.48065 0 Loop time of 0.259493 on 1 procs for 412 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478952582 -410.480649457 -410.480649457 Force two-norm initial, final = 0.636271 7.68183e-09 Force max component initial, final = 0.516711 1.88937e-09 Final line search alpha, max atom move = 1 1.88937e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20477 | 0.20477 | 0.20477 | 0.0 | 78.91 Neigh | 0.0184 | 0.0184 | 0.0184 | 0.0 | 7.09 Comm | 0.009501 | 0.009501 | 0.009501 | 0.0 | 3.66 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.15 Other | | 0.02638 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961179 -410.40631 -410.40631 218.38579 136.08029 -252.68046 771.75754 -410.40631 0 961200 -410.40908 -410.40908 -57.851487 -73.933433 -40.412353 -59.208675 -410.40908 0 961300 -410.40937 -410.40937 -3.3423483 0.37661722 -3.5573843 -6.8462777 -410.40937 0 961400 -410.40937 -410.40937 1.2742867 1.4900191 0.30158644 2.0312545 -410.40937 0 961500 -410.40938 -410.40938 0.010973063 0.01071077 0.03526579 -0.01305737 -410.40938 0 961600 -410.40938 -410.40938 -0.00022044208 -0.00015355067 -0.00018251851 -0.00032525705 -410.40938 0 961700 -410.40938 -410.40938 -2.9744761e-09 -1.1096376e-08 -7.5456867e-09 9.7186346e-09 -410.40938 0 961800 -410.40938 -410.40938 9.079897e-09 3.1170523e-08 9.4708064e-09 -1.3401638e-08 -410.40938 0 961885 -410.40938 -410.40938 -5.2687787e-10 -3.4421273e-09 1.1380254e-09 7.2346826e-10 -410.40938 0 Loop time of 0.484037 on 1 procs for 706 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406313302 -410.409375057 -410.409375057 Force two-norm initial, final = 0.738964 3.57138e-12 Force max component initial, final = 0.660046 2.94439e-12 Final line search alpha, max atom move = 1 2.94439e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38061 | 0.38061 | 0.38061 | 0.0 | 78.63 Neigh | 0.023873 | 0.023873 | 0.023873 | 0.0 | 4.93 Comm | 0.016908 | 0.016908 | 0.016908 | 0.0 | 3.49 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.14 Other | | 0.06184 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961885 -410.31457 -410.31457 281.79709 42.432157 -198.89356 1001.8527 -410.31457 0 961900 -410.31882 -410.31882 -94.644579 32.416317 -64.390382 -251.95967 -410.31882 0 962000 -410.31943 -410.31943 -23.787363 -24.000319 -7.2483055 -40.113463 -410.31943 0 962100 -410.31944 -410.31944 -1.5479583 -3.5940182 -1.2373191 0.18746236 -410.31944 0 962200 -410.31944 -410.31944 -0.71212438 -0.63068056 0.043565844 -1.5492584 -410.31944 0 962300 -410.31944 -410.31944 0.055972111 0.059274919 0.055604302 0.053037111 -410.31944 0 962400 -410.31944 -410.31944 -1.437718e-05 -6.8496203e-06 4.826442e-06 -4.1108361e-05 -410.31944 0 962500 -410.31944 -410.31944 -1.4468235e-07 4.6772417e-08 -1.2019726e-06 7.2115314e-07 -410.31944 0 962578 -410.31944 -410.31944 -4.3777939e-09 8.2965762e-10 -3.6867301e-09 -1.0276309e-08 -410.31944 0 Loop time of 0.476079 on 1 procs for 693 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314568653 -410.319440561 -410.319440561 Force two-norm initial, final = 0.919633 1.60337e-11 Force max component initial, final = 0.856976 8.78807e-12 Final line search alpha, max atom move = 1 8.78807e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36846 | 0.36846 | 0.36846 | 0.0 | 77.40 Neigh | 0.043643 | 0.043643 | 0.043643 | 0.0 | 9.17 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 3.47 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.14 Other | | 0.0467 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962578 -410.21117 -410.21117 326.54148 -41.880919 -146.38916 1167.8945 -410.21117 0 962600 -410.21686 -410.21686 -11.468449 -12.542476 -14.569873 -7.2929984 -410.21686 0 962700 -410.21756 -410.21756 -5.4208877 -9.1092993 -5.0620235 -2.0913403 -410.21756 0 962800 -410.21757 -410.21757 1.2084034 2.7251597 0.022417082 0.87763325 -410.21757 0 962900 -410.21757 -410.21757 0.30634233 0.38272846 0.1325994 0.40369914 -410.21757 0 963000 -410.21757 -410.21757 0.20982208 0.29864289 0.16505036 0.16577301 -410.21757 0 963100 -410.21757 -410.21757 0.042034303 0.069714549 0.072058285 -0.015669925 -410.21757 0 963200 -410.21757 -410.21757 0.047638589 0.066997539 0.11774559 -0.04182736 -410.21757 0 963300 -410.21757 -410.21757 0.021093333 0.018948258 0.022100139 0.022231603 -410.21757 0 963400 -410.21757 -410.21757 0.00039544549 0.00045532861 0.00031034162 0.00042066623 -410.21757 0 963500 -410.21757 -410.21757 -6.3233593e-09 7.9757899e-08 -7.20964e-08 -2.6631577e-08 -410.21757 0 963600 -410.21757 -410.21757 -5.1399205e-09 -4.7294162e-09 -3.0190028e-09 -7.6713424e-09 -410.21757 0 963661 -410.21757 -410.21757 -6.9938673e-09 2.6854151e-10 -3.5561223e-09 -1.7694021e-08 -410.21757 0 Loop time of 0.757721 on 1 procs for 1083 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211169742 -410.217572101 -410.217572101 Force two-norm initial, final = 1.05913 1.56746e-11 Force max component initial, final = 0.999228 1.51346e-11 Final line search alpha, max atom move = 1 1.51346e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5959 | 0.5959 | 0.5959 | 0.0 | 78.64 Neigh | 0.03061 | 0.03061 | 0.03061 | 0.0 | 4.04 Comm | 0.033943 | 0.033943 | 0.033943 | 0.0 | 4.48 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.13 Other | | 0.09608 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963661 -410.10473 -410.10473 390.12379 -42.149223 -63.369292 1275.8899 -410.10473 0 963700 -410.11198 -410.11198 26.600361 -63.863389 126.33074 17.333735 -410.11198 0 963800 -410.11232 -410.11232 -2.0928084 -24.590147 15.310487 3.0012347 -410.11232 0 963900 -410.11233 -410.11233 2.916664 2.3205072 7.3579633 -0.92847854 -410.11233 0 964000 -410.11234 -410.11234 -0.82850486 -1.8729903 0.80076161 -1.4132859 -410.11234 0 964100 -410.11234 -410.11234 0.0011780837 -0.15231747 0.54651605 -0.39066434 -410.11234 0 964200 -410.11234 -410.11234 0.071826392 -0.31851408 0.0056781331 0.52831512 -410.11234 0 964300 -410.11234 -410.11234 -0.18742606 -0.23744273 -0.16368279 -0.16115266 -410.11234 0 964400 -410.11234 -410.11234 0.00045442294 0.0022447054 0.0028886764 -0.0037701129 -410.11234 0 964448 -410.11234 -410.11234 0.00037790256 0.0067238103 0.0080317924 -0.013621895 -410.11234 0 Loop time of 0.514199 on 1 procs for 787 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104732542 -410.1123364 -410.1123364 Force two-norm initial, final = 1.14874 1.53388e-05 Force max component initial, final = 1.09196 1.16556e-05 Final line search alpha, max atom move = 1 1.16556e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39984 | 0.39984 | 0.39984 | 0.0 | 77.76 Neigh | 0.043134 | 0.043134 | 0.043134 | 0.0 | 8.39 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 3.76 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.14 Other | | 0.05104 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964448 -410.00212 -410.00212 342.96727 -158.50451 -68.561761 1255.9681 -410.00212 0 964500 -410.00891 -410.00891 -31.972217 -29.445329 -28.873904 -37.597417 -410.00891 0 964600 -410.00908 -410.00908 1.0901333 2.5427026 2.7468156 -2.0191183 -410.00908 0 964700 -410.00908 -410.00908 0.033697919 -0.10194244 -0.63355689 0.83659308 -410.00908 0 964800 -410.00908 -410.00908 0.0099011022 -0.15281191 -0.017474909 0.19999013 -410.00908 0 964900 -410.00908 -410.00908 0.00089531029 -0.00010132366 0.0047352555 -0.0019480009 -410.00908 0 965000 -410.00908 -410.00908 0.00027653137 0.00018030362 0.00028052455 0.00036876594 -410.00908 0 965100 -410.00908 -410.00908 3.5488109e-05 -1.2556159e-06 6.276003e-05 4.4959914e-05 -410.00908 0 965200 -410.00908 -410.00908 -1.33565e-08 2.4846223e-07 -2.9004173e-07 1.5100023e-09 -410.00908 0 965298 -410.00908 -410.00908 2.6675984e-08 3.4791313e-08 4.4552085e-08 6.8455399e-10 -410.00908 0 Loop time of 0.577643 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00211713 -410.009082732 -410.009082732 Force two-norm initial, final = 1.13743 4.86539e-11 Force max component initial, final = 1.0753 3.81557e-11 Final line search alpha, max atom move = 1 3.81557e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46349 | 0.46349 | 0.46349 | 0.0 | 80.24 Neigh | 0.030288 | 0.030288 | 0.030288 | 0.0 | 5.24 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 3.61 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.15 Other | | 0.062 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965298 -409.90566 -409.90566 351.59771 -146.59199 -25.116094 1226.5012 -409.90566 0 965300 -409.90614 -409.90614 22.864762 110.42626 120.00072 -161.8327 -409.90614 0 965400 -409.9121 -409.9121 -19.121616 -17.433601 12.100806 -52.032054 -409.9121 0 965500 -409.91213 -409.91213 0.15366645 -0.30026947 0.024885429 0.73638338 -409.91213 0 965600 -409.91213 -409.91213 -0.8494327 -2.023438 0.37735141 -0.90221149 -409.91213 0 965700 -409.91213 -409.91213 0.17205197 0.43851086 0.22204641 -0.14440137 -409.91213 0 965800 -409.91213 -409.91213 -0.00028429438 -6.0782526e-05 -0.0004198413 -0.0003722593 -409.91213 0 965900 -409.91213 -409.91213 -6.8031088e-07 2.9224949e-06 -8.9872046e-06 4.0237771e-06 -409.91213 0 966000 -409.91213 -409.91213 1.4876572e-08 8.608748e-09 2.2555879e-08 1.3465088e-08 -409.91213 0 966048 -409.91213 -409.91213 -9.0637308e-09 -7.4818244e-09 -3.9607142e-10 -1.9313297e-08 -409.91213 0 Loop time of 0.595035 on 1 procs for 750 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905661395 -409.912132426 -409.912132426 Force two-norm initial, final = 1.10757 1.80288e-11 Force max component initial, final = 1.05041 1.65376e-11 Final line search alpha, max atom move = 1 1.65376e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48043 | 0.48043 | 0.48043 | 0.0 | 80.74 Neigh | 0.028239 | 0.028239 | 0.028239 | 0.0 | 4.75 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 3.01 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.11 Other | | 0.06769 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966048 -409.92344 -409.92344 -36.612353 -4.8490445 34.597728 -139.58574 -409.92344 0 966100 -409.92352 -409.92352 0.57591686 0.80419091 4.7624786 -3.838919 -409.92352 0 966200 -409.92353 -409.92353 1.2202149 1.1074327 2.1203838 0.43282823 -409.92353 0 966300 -409.92353 -409.92353 0.72085065 2.0083287 0.10219831 0.052024944 -409.92353 0 966400 -409.92353 -409.92353 0.12254846 -0.28423581 0.95504805 -0.30316687 -409.92353 0 966500 -409.92353 -409.92353 0.0032435906 0.01285212 -7.4011805e-06 -0.0031139465 -409.92353 0 966600 -409.92353 -409.92353 0.00044185737 -0.00060408752 0.00084578639 0.0010838732 -409.92353 0 966700 -409.92353 -409.92353 6.9546689e-08 2.9111612e-08 -2.3669296e-07 4.1622141e-07 -409.92353 0 966800 -409.92353 -409.92353 -1.7272264e-08 -2.2971172e-08 -1.8243898e-08 -1.0601724e-08 -409.92353 0 966900 -409.92353 -409.92353 -3.9632044e-09 -1.1215797e-08 -6.5723067e-09 5.898491e-09 -409.92353 0 967000 -409.92353 -409.92353 -1.1655656e-08 -9.6389059e-09 -6.8189201e-09 -1.8509143e-08 -409.92353 0 967005 -409.92353 -409.92353 6.349916e-09 6.2362477e-09 8.5564561e-09 4.2570443e-09 -409.92353 0 Loop time of 0.585823 on 1 procs for 957 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.923436284 -409.923526745 -409.923526745 Force two-norm initial, final = 0.128701 1.00681e-11 Force max component initial, final = 0.119585 7.32997e-12 Final line search alpha, max atom move = 1 7.32997e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48668 | 0.48668 | 0.48668 | 0.0 | 83.08 Neigh | 0.014199 | 0.014199 | 0.014199 | 0.0 | 2.42 Comm | 0.02016 | 0.02016 | 0.02016 | 0.0 | 3.44 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.14 Other | | 0.06381 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967005 -409.83062 -409.83062 300.9735 -192.46974 -15.291269 1110.6815 -409.83062 0 967100 -409.83587 -409.83587 -3.4690247 -4.7310514 4.6463611 -10.322384 -409.83587 0 967200 -409.83588 -409.83588 -0.85704356 -0.70649997 -1.1512427 -0.713388 -409.83588 0 967300 -409.83588 -409.83588 -0.28665062 -0.36254023 -0.059011748 -0.43839988 -409.83588 0 967400 -409.83588 -409.83588 -0.0018888626 0.010309268 0.0067790244 -0.02275488 -409.83588 0 967500 -409.83588 -409.83588 0.0080860682 0.033788842 -0.03318585 0.023655212 -409.83588 0 967538 -409.83588 -409.83588 0.00074481894 0.0081606801 -0.025892073 0.01996585 -409.83588 0 Loop time of 0.40107 on 1 procs for 533 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830624996 -409.835877163 -409.835877163 Force two-norm initial, final = 1.00917 2.93258e-05 Force max component initial, final = 0.951498 2.2187e-05 Final line search alpha, max atom move = 1 2.2187e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32809 | 0.32809 | 0.32809 | 0.0 | 81.80 Neigh | 0.017602 | 0.017602 | 0.017602 | 0.0 | 4.39 Comm | 0.014201 | 0.014201 | 0.014201 | 0.0 | 3.54 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.14 Other | | 0.04053 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967538 -409.75404 -409.75404 267.58755 -182.4044 -6.2208438 991.3879 -409.75404 0 967600 -409.75821 -409.75821 25.725028 56.147129 2.053199 18.974756 -409.75821 0 967700 -409.75827 -409.75827 2.2818667 2.5155128 2.0670981 2.2629893 -409.75827 0 967800 -409.75827 -409.75827 0.14744878 -0.2837952 0.74749184 -0.021350306 -409.75827 0 967900 -409.75827 -409.75827 0.00031814707 -0.0036056823 0.0059054242 -0.0013453006 -409.75827 0 968000 -409.75827 -409.75827 -8.4897526e-08 9.2020316e-08 -4.1314e-07 6.6427106e-08 -409.75827 0 968100 -409.75827 -409.75827 2.0222246e-09 2.8035026e-09 1.3534652e-08 -1.0271481e-08 -409.75827 0 968200 -409.75827 -409.75827 1.62429e-09 2.0382668e-09 2.4202391e-09 4.1436427e-10 -409.75827 0 968219 -409.75827 -409.75827 -6.2320348e-10 -1.947462e-09 -5.3319427e-10 6.1104578e-10 -409.75827 0 Loop time of 0.775425 on 1 procs for 681 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.754042524 -409.758274053 -409.758274053 Force two-norm initial, final = 0.90164 2.68903e-12 Force max component initial, final = 0.849551 1.66962e-12 Final line search alpha, max atom move = 1 1.66962e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64189 | 0.64189 | 0.64189 | 0.0 | 82.78 Neigh | 0.034206 | 0.034206 | 0.034206 | 0.0 | 4.41 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 2.11 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.08219 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968219 -409.68961 -409.68961 252.43183 -150.82069 45.778893 862.33729 -409.68961 0 968300 -409.69272 -409.69272 -4.1065218 4.6234056 -7.7225858 -9.2203851 -409.69272 0 968400 -409.69275 -409.69275 -1.5869562 -3.9644589 -3.5608943 2.7644846 -409.69275 0 968500 -409.69275 -409.69275 -0.50429351 0.5462319 -1.2159328 -0.84317968 -409.69275 0 968600 -409.69275 -409.69275 1.6398 1.7841041 1.5872153 1.5480806 -409.69275 0 968700 -409.69275 -409.69275 -0.0047916965 -0.02280564 -0.033233835 0.041664385 -409.69275 0 968800 -409.69275 -409.69275 -0.13629722 -0.11479257 -0.026598985 -0.26750012 -409.69275 0 968900 -409.69275 -409.69275 0.019880508 0.04603989 0.04206087 -0.028459237 -409.69275 0 969000 -409.69275 -409.69275 -0.0003237565 -0.00025969721 -0.0002631789 -0.0004483934 -409.69275 0 969100 -409.69275 -409.69275 -2.4686925e-10 3.696499e-07 -1.1830269e-08 -3.5856024e-07 -409.69275 0 969145 -409.69275 -409.69275 -1.1652378e-08 -8.8726691e-09 -1.7037887e-08 -9.046578e-09 -409.69275 0 Loop time of 0.602035 on 1 procs for 926 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.689609964 -409.692747701 -409.692747701 Force two-norm initial, final = 0.783751 2.13708e-11 Force max component initial, final = 0.739179 1.46075e-11 Final line search alpha, max atom move = 1 1.46075e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49508 | 0.49508 | 0.49508 | 0.0 | 82.23 Neigh | 0.01944 | 0.01944 | 0.01944 | 0.0 | 3.23 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 3.54 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.15 Other | | 0.06515 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 51 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969145 -409.63757 -409.63757 188.26288 -129.56206 5.8484679 688.50222 -409.63757 0 969200 -409.63951 -409.63951 8.1448578 1.0509253 -1.9345495 25.318197 -409.63951 0 969300 -409.63957 -409.63957 -0.013390691 -0.062215541 0.062774416 -0.040730946 -409.63957 0 969400 -409.63957 -409.63957 -0.040610164 -0.22954517 0.25544002 -0.14772534 -409.63957 0 969500 -409.63957 -409.63957 -0.3981819 -0.37501731 -0.39510476 -0.42442362 -409.63957 0 969600 -409.63957 -409.63957 -0.020425634 -0.017670717 -0.037076207 -0.0065299763 -409.63957 0 969700 -409.63957 -409.63957 6.9713841e-05 -4.4610936e-06 -0.00020786532 0.00042146794 -409.63957 0 969785 -409.63957 -409.63957 -4.3156202e-05 -4.248965e-05 -4.7989998e-05 -3.8988958e-05 -409.63957 0 Loop time of 0.446 on 1 procs for 640 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.637570688 -409.639570587 -409.639570587 Force two-norm initial, final = 0.626025 7.50396e-08 Force max component initial, final = 0.590324 4.11541e-08 Final line search alpha, max atom move = 1 4.11541e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36924 | 0.36924 | 0.36924 | 0.0 | 82.79 Neigh | 0.019514 | 0.019514 | 0.019514 | 0.0 | 4.38 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 3.22 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.13 Other | | 0.0422 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969785 -409.59777 -409.59777 144.52603 -95.971321 7.9372702 521.61214 -409.59777 0 969800 -409.59876 -409.59876 -8.4468666 162.03769 -68.313914 -119.06438 -409.59876 0 969900 -409.59893 -409.59893 0.53131993 0.50675367 0.60862018 0.47858594 -409.59893 0 970000 -409.59893 -409.59893 0.01727307 -0.33823805 0.56174178 -0.17168452 -409.59893 0 970100 -409.59893 -409.59893 0.024286864 -0.13519124 -0.0095617877 0.21761362 -409.59893 0 970200 -409.59893 -409.59893 -0.0185519 -0.0032813168 -0.0082007813 -0.044173603 -409.59893 0 970300 -409.59893 -409.59893 -5.5134243e-08 -5.9349943e-07 -2.8173815e-07 7.0983486e-07 -409.59893 0 970400 -409.59893 -409.59893 1.9512634e-09 -2.6381557e-08 -1.1738686e-08 4.3974033e-08 -409.59893 0 970500 -409.59893 -409.59893 1.8203308e-08 1.2944179e-08 1.9277443e-08 2.2388303e-08 -409.59893 0 970559 -409.59893 -409.59893 -3.6423075e-09 -8.0293274e-09 2.9111903e-10 -3.1887141e-09 -409.59893 0 Loop time of 0.734431 on 1 procs for 774 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.597773364 -409.59892988 -409.59892988 Force two-norm initial, final = 0.473907 8.73754e-12 Force max component initial, final = 0.447322 6.88734e-12 Final line search alpha, max atom move = 1 6.88734e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5838 | 0.5838 | 0.5838 | 0.0 | 79.49 Neigh | 0.032258 | 0.032258 | 0.032258 | 0.0 | 4.39 Comm | 0.018288 | 0.018288 | 0.018288 | 0.0 | 2.49 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.11 Other | | 0.09913 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970559 -409.57067 -409.57067 76.757806 -74.706077 -29.507615 334.48711 -409.57067 0 970600 -409.57114 -409.57114 1.9573296 4.8146235 5.5026829 -4.4453177 -409.57114 0 970700 -409.57116 -409.57116 -0.98806705 -0.82410754 -1.6259595 -0.51413412 -409.57116 0 970800 -409.57116 -409.57116 0.0039743965 0.0024816576 0.00064298703 0.0087985448 -409.57116 0 970900 -409.57116 -409.57116 0.0037323971 0.0044841522 0.0046153826 0.0020976565 -409.57116 0 971000 -409.57116 -409.57116 1.5426428e-06 1.2874033e-06 9.6011512e-07 2.3804099e-06 -409.57116 0 971100 -409.57116 -409.57116 4.3275307e-09 -6.5852549e-09 4.1066052e-08 -2.1498205e-08 -409.57116 0 971200 -409.57116 -409.57116 3.8296376e-09 -6.2837113e-09 1.0070864e-08 7.70176e-09 -409.57116 0 971266 -409.57116 -409.57116 -1.6731708e-09 -1.4752156e-09 -1.9719776e-09 -1.5723192e-09 -409.57116 0 Loop time of 0.502373 on 1 procs for 707 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.570666308 -409.571158936 -409.571158936 Force two-norm initial, final = 0.307344 3.07636e-12 Force max component initial, final = 0.286893 1.69155e-12 Final line search alpha, max atom move = 1 1.69155e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41433 | 0.41433 | 0.41433 | 0.0 | 82.47 Neigh | 0.016327 | 0.016327 | 0.016327 | 0.0 | 3.25 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 3.44 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.15 Other | | 0.0536 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971266 -409.55749 -409.55749 70.045656 58.78461 -37.084146 188.4365 -409.55749 0 971300 -409.55763 -409.55763 6.3318589 8.8276041 3.0926889 7.0752838 -409.55763 0 971400 -409.55765 -409.55765 0.67792542 -0.31287371 0.64196 1.70469 -409.55765 0 971500 -409.55765 -409.55765 0.43775853 -0.23547564 1.0281727 0.52057853 -409.55765 0 971600 -409.55765 -409.55765 0.22906686 0.18841571 0.46712675 0.031658125 -409.55765 0 971700 -409.55765 -409.55765 0.0040457523 0.010629402 0.001632763 -0.00012490824 -409.55765 0 971800 -409.55765 -409.55765 9.3932591e-06 0.00016603439 -0.00048322758 0.00034537296 -409.55765 0 971900 -409.55765 -409.55765 -5.5968955e-05 -4.7070506e-05 -4.6538307e-05 -7.429805e-05 -409.55765 0 972000 -409.55765 -409.55765 -5.2438832e-09 5.0640135e-08 -1.3029594e-07 6.3924156e-08 -409.55765 0 972007 -409.55765 -409.55765 6.4454102e-08 1.8427419e-08 1.8978291e-08 1.559566e-07 -409.55765 0 Loop time of 0.611269 on 1 procs for 741 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.557487337 -409.557645668 -409.557645668 Force two-norm initial, final = 0.178918 1.37444e-10 Force max component initial, final = 0.161639 1.33778e-10 Final line search alpha, max atom move = 1 1.33778e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51958 | 0.51958 | 0.51958 | 0.0 | 85.00 Neigh | 0.0039463 | 0.0039463 | 0.0039463 | 0.0 | 0.65 Comm | 0.029563 | 0.029563 | 0.029563 | 0.0 | 4.84 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.13 Other | | 0.05722 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972007 -409.55768 -409.55768 -0.085429615 2.4641358 -2.2961573 -0.42426739 -409.55768 0 972100 -409.55769 -409.55769 2.4201352 3.7118209 2.6209227 0.92766183 -409.55769 0 972200 -409.55769 -409.55769 0.44672117 0.49870402 0.4314545 0.410005 -409.55769 0 972300 -409.55769 -409.55769 0.42347897 -0.093218435 1.1400446 0.22361077 -409.55769 0 972400 -409.55769 -409.55769 0.26422932 0.066249078 0.61564227 0.11079662 -409.55769 0 972500 -409.55769 -409.55769 0.036447659 0.10551102 -0.063396346 0.067228299 -409.55769 0 972584 -409.55769 -409.55769 0.0034891437 -0.0047387224 0.016720823 -0.001514669 -409.55769 0 Loop time of 0.383489 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.557676032 -409.557685642 -409.557685642 Force two-norm initial, final = 0.0122217 1.7904e-05 Force max component initial, final = 0.00421916 1.4344e-05 Final line search alpha, max atom move = 1 1.4344e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32539 | 0.32539 | 0.32539 | 0.0 | 84.85 Neigh | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.40 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 3.37 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.15 Other | | 0.04296 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972584 -409.57112 -409.57112 -69.425941 -53.687095 31.595444 -186.18617 -409.57112 0 972600 -409.57126 -409.57126 -50.126852 -73.287635 -15.934089 -61.158832 -409.57126 0 972700 -409.57128 -409.57128 0.0078355633 -0.15645334 -0.41184606 0.59180609 -409.57128 0 972800 -409.57128 -409.57128 -0.33208548 -0.46111419 -0.58857949 0.053437242 -409.57128 0 972900 -409.57128 -409.57128 -0.012694507 -0.025804448 -0.015035899 0.0027568254 -409.57128 0 973000 -409.57128 -409.57128 -0.00053257626 -0.00042242006 -0.00064106972 -0.00053423901 -409.57128 0 973100 -409.57128 -409.57128 -1.628796e-08 -3.0580994e-07 -7.358291e-08 3.3052897e-07 -409.57128 0 973200 -409.57128 -409.57128 -8.176242e-09 -1.4355351e-08 1.0431601e-09 -1.1216535e-08 -409.57128 0 973300 -409.57128 -409.57128 9.9021447e-10 -2.5884294e-09 -1.2975596e-09 6.8566324e-09 -409.57128 0 973305 -409.57128 -409.57128 -4.919233e-09 -4.7916153e-09 -3.7772368e-09 -6.1888468e-09 -409.57128 0 Loop time of 0.469128 on 1 procs for 721 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.571120336 -409.57127774 -409.57127774 Force two-norm initial, final = 0.17499 7.5731e-12 Force max component initial, final = 0.15972 5.3091e-12 Final line search alpha, max atom move = 1 5.3091e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39371 | 0.39371 | 0.39371 | 0.0 | 83.92 Neigh | 0.007268 | 0.007268 | 0.007268 | 0.0 | 1.55 Comm | 0.016142 | 0.016142 | 0.016142 | 0.0 | 3.44 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.14 Other | | 0.05122 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973305 -409.59861 -409.59861 -74.42002 76.423243 24.464678 -324.14798 -409.59861 0 973400 -409.59909 -409.59909 -4.1106203 0.99599928 -11.534887 -1.792973 -409.59909 0 973500 -409.59909 -409.59909 -0.092480553 1.2390202 0.32326556 -1.8397274 -409.59909 0 973600 -409.59909 -409.59909 -0.00091909848 0.0029442147 0.0049314014 -0.010632912 -409.59909 0 973700 -409.59909 -409.59909 0.00011199321 0.0014850235 -0.0017170453 0.00056800143 -409.59909 0 973751 -409.59909 -409.59909 9.2436092e-08 -8.3926302e-07 3.1063829e-06 -1.9898116e-06 -409.59909 0 Loop time of 0.377076 on 1 procs for 446 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.598612219 -409.599094835 -409.599094835 Force two-norm initial, final = 0.298234 5.44146e-09 Force max component initial, final = 0.278051 2.66437e-09 Final line search alpha, max atom move = 1 2.66437e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30713 | 0.30713 | 0.30713 | 0.0 | 81.45 Neigh | 0.016135 | 0.016135 | 0.016135 | 0.0 | 4.28 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 3.16 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.04134 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973751 -409.63862 -409.63862 -138.41653 94.050078 -12.518314 -496.78135 -409.63862 0 973800 -409.63969 -409.63969 8.232357 -2.0223033 4.0090473 22.710327 -409.63969 0 973900 -409.63973 -409.63973 -0.35137547 -0.70989818 -2.0102139 1.6659857 -409.63973 0 974000 -409.63973 -409.63973 0.02349023 0.034090462 0.13133988 -0.094959657 -409.63973 0 974100 -409.63973 -409.63973 -0.011536558 -0.0034992742 0.038991269 -0.070101669 -409.63973 0 974103 -409.63973 -409.63973 0.00034296034 -0.00098673842 -0.0036109171 0.0056265366 -409.63973 0 Loop time of 0.343321 on 1 procs for 352 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638615057 -409.639733819 -409.639733819 Force two-norm initial, final = 0.451722 9.17067e-06 Force max component initial, final = 0.426095 4.82619e-06 Final line search alpha, max atom move = 1 4.82619e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24787 | 0.24787 | 0.24787 | 0.0 | 72.20 Neigh | 0.038352 | 0.038352 | 0.038352 | 0.0 | 11.17 Comm | 0.0097044 | 0.0097044 | 0.0097044 | 0.0 | 2.83 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.11 Other | | 0.04695 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974103 -409.69093 -409.69093 -177.66611 122.92544 -10.641429 -645.28235 -409.69093 0 974200 -409.69283 -409.69283 0.53344029 0.14307885 -0.87925227 2.3364943 -409.69283 0 974300 -409.69284 -409.69284 0.49424475 0.67689188 0.72608021 0.079762177 -409.69284 0 974400 -409.69284 -409.69284 0.0029923407 0.02252332 0.038414961 -0.051961259 -409.69284 0 974500 -409.69284 -409.69284 -0.0012252053 -0.0015900476 0.0015371281 -0.0036226962 -409.69284 0 974600 -409.69284 -409.69284 -0.00017194974 7.962548e-05 -0.00019040086 -0.00040507382 -409.69284 0 974653 -409.69284 -409.69284 4.8814425e-06 5.8770295e-06 2.3045154e-06 6.4627825e-06 -409.69284 0 Loop time of 0.39094 on 1 procs for 550 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690928935 -409.692839874 -409.692839874 Force two-norm initial, final = 0.586853 8.62644e-09 Force max component initial, final = 0.553378 5.54274e-09 Final line search alpha, max atom move = 1 5.54274e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31444 | 0.31444 | 0.31444 | 0.0 | 80.43 Neigh | 0.020452 | 0.020452 | 0.020452 | 0.0 | 5.23 Comm | 0.013923 | 0.013923 | 0.013923 | 0.0 | 3.56 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.14 Other | | 0.04149 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974653 -409.75523 -409.75523 -240.03129 137.35165 -58.341174 -799.10434 -409.75523 0 974700 -409.75807 -409.75807 -19.94857 -68.725137 80.343264 -71.463837 -409.75807 0 974800 -409.75819 -409.75819 7.7951059 4.2753282 13.986843 5.1231466 -409.75819 0 974900 -409.7582 -409.7582 -0.01847758 0.046089547 -0.27382708 0.17230479 -409.7582 0 975000 -409.7582 -409.7582 0.0002549877 -0.016020414 -0.010704759 0.027490136 -409.7582 0 975100 -409.7582 -409.7582 1.5527457e-05 8.4282815e-06 1.3988147e-05 2.4165944e-05 -409.7582 0 975132 -409.7582 -409.7582 4.60067e-08 1.1520554e-06 -9.7692107e-07 -3.7114216e-08 -409.7582 0 Loop time of 0.345161 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.75523003 -409.758201048 -409.758201048 Force two-norm initial, final = 0.726541 1.89386e-09 Force max component initial, final = 0.685154 9.87379e-10 Final line search alpha, max atom move = 1 9.87379e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27099 | 0.27099 | 0.27099 | 0.0 | 78.51 Neigh | 0.025057 | 0.025057 | 0.025057 | 0.0 | 7.26 Comm | 0.012713 | 0.012713 | 0.012713 | 0.0 | 3.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.03583 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975132 -409.8315 -409.8315 -270.68721 155.94542 -49.29712 -918.70992 -409.8315 0 975200 -409.83542 -409.83542 30.949646 71.778712 -33.885824 54.956051 -409.83542 0 975300 -409.83551 -409.83551 1.761351 2.4200539 3.2750345 -0.41103539 -409.83551 0 975400 -409.83551 -409.83551 -0.11999736 0.2666161 -0.16032924 -0.46627895 -409.83551 0 975500 -409.83551 -409.83551 -0.3490423 -0.067610439 -0.24353883 -0.73597763 -409.83551 0 975600 -409.83551 -409.83551 0.0011844303 0.0015905833 0.0012938148 0.00066889275 -409.83551 0 975700 -409.83551 -409.83551 1.20621e-06 -2.3278839e-06 1.1139352e-05 -5.1928377e-06 -409.83551 0 975800 -409.83551 -409.83551 9.068974e-07 9.9024686e-07 8.7028635e-07 8.6015897e-07 -409.83551 0 975900 -409.83551 -409.83551 1.3024459e-08 1.5830219e-08 5.3202536e-08 -2.9959378e-08 -409.83551 0 976000 -409.83551 -409.83551 1.581888e-09 1.6923348e-09 2.0363679e-09 1.0169612e-09 -409.83551 0 976036 -409.83551 -409.83551 2.5954132e-09 1.7900539e-09 2.5491098e-09 3.4470761e-09 -409.83551 0 Loop time of 0.675249 on 1 procs for 904 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.831501093 -409.835509898 -409.835509898 Force two-norm initial, final = 0.834421 4.29033e-12 Force max component initial, final = 0.787501 2.95509e-12 Final line search alpha, max atom move = 1 2.95509e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54299 | 0.54299 | 0.54299 | 0.0 | 80.41 Neigh | 0.033147 | 0.033147 | 0.033147 | 0.0 | 4.91 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 3.48 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.14 Other | | 0.07449 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976036 -409.91874 -409.91874 -321.13905 143.08123 8.1274238 -1114.6258 -409.91874 0 976100 -409.92412 -409.92412 -3.9735297 -1.8348587 -1.8349778 -8.2507526 -409.92412 0 976200 -409.92427 -409.92427 -1.3051423 0.59866477 -1.0367834 -3.4773082 -409.92427 0 976300 -409.92428 -409.92428 -0.039697936 0.11323567 -0.034125024 -0.19820446 -409.92428 0 976400 -409.92428 -409.92428 -0.034794431 -0.024509866 -0.23128424 0.15141081 -409.92428 0 976500 -409.92428 -409.92428 -0.00086964227 0.00079209828 -0.0046825888 0.0012815638 -409.92428 0 976600 -409.92428 -409.92428 -0.00076496186 -0.0052554666 0.0042420096 -0.0012814286 -409.92428 0 976700 -409.92428 -409.92428 -6.6794728e-05 -3.9295994e-05 -0.00012295412 -3.8134074e-05 -409.92428 0 976800 -409.92428 -409.92428 1.4641743e-08 -8.050106e-08 1.0128095e-07 2.3145339e-08 -409.92428 0 976900 -409.92428 -409.92428 -5.5880317e-08 -6.7760785e-08 -6.7746107e-08 -3.2134059e-08 -409.92428 0 976934 -409.92428 -409.92428 -1.1677783e-08 -4.8864105e-09 -1.6306315e-09 -2.8516306e-08 -409.92428 0 Loop time of 0.770446 on 1 procs for 898 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918740229 -409.92427776 -409.92427776 Force two-norm initial, final = 1.00025 2.74983e-11 Force max component initial, final = 0.955158 2.44409e-11 Final line search alpha, max atom move = 1 2.44409e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57769 | 0.57769 | 0.57769 | 0.0 | 74.98 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 4.04 Comm | 0.039391 | 0.039391 | 0.039391 | 0.0 | 5.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.12 Other | | 0.1212 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976934 -410.01745 -410.01745 -345.83197 91.519074 -4.6701284 -1124.3449 -410.01745 0 977000 -410.0235 -410.0235 -18.595683 -74.518263 -38.088583 56.819797 -410.0235 0 977100 -410.02361 -410.02361 -0.02478688 -1.4475685 -0.99457976 2.3677876 -410.02361 0 977200 -410.02361 -410.02361 -0.37473962 0.5768405 -0.028728043 -1.6723313 -410.02361 0 977300 -410.02361 -410.02361 -0.80805708 -1.1693391 -0.39555888 -0.85927329 -410.02361 0 977400 -410.02361 -410.02361 0.14329655 0.066296748 0.19775336 0.16583956 -410.02361 0 977500 -410.02361 -410.02361 0.0004719255 0.00064767217 0.0029539306 -0.0021858262 -410.02361 0 977600 -410.02361 -410.02361 0.0059100828 0.0085844443 0.013187473 -0.0040416691 -410.02361 0 977700 -410.02361 -410.02361 -1.2939142e-07 -1.1489205e-05 1.3475217e-05 -2.3741858e-06 -410.02361 0 977764 -410.02361 -410.02361 2.2782114e-11 3.2744255e-09 -5.1084201e-09 1.902341e-09 -410.02361 0 Loop time of 0.606461 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01745327 -410.023610753 -410.023610753 Force two-norm initial, final = 1.01044 2.21411e-11 Force max component initial, final = 0.963128 4.39974e-12 Final line search alpha, max atom move = 1 4.39974e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48644 | 0.48644 | 0.48644 | 0.0 | 80.21 Neigh | 0.033196 | 0.033196 | 0.033196 | 0.0 | 5.47 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 3.56 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.14 Other | | 0.06426 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977764 -410.12205 -410.12205 -316.37157 139.52997 49.785353 -1138.43 -410.12205 0 977800 -410.1281 -410.1281 -69.76473 12.629137 -93.64851 -128.27482 -410.1281 0 977900 -410.12845 -410.12845 2.1272347 18.869616 -9.0618798 -3.4260319 -410.12845 0 978000 -410.12846 -410.12846 1.4228023 0.09661838 2.3447264 1.8270623 -410.12846 0 978100 -410.12846 -410.12846 -0.33600627 1.3639424 -0.38666447 -1.9852968 -410.12846 0 978200 -410.12846 -410.12846 5.2726476e-05 0.00059671967 0.0013721927 -0.001810733 -410.12846 0 978300 -410.12846 -410.12846 1.2830134e-05 1.518648e-05 2.6813529e-05 -3.5096077e-06 -410.12846 0 978400 -410.12846 -410.12846 -5.4061307e-08 -5.8252978e-08 -9.3129049e-08 -1.0801894e-08 -410.12846 0 978500 -410.12846 -410.12846 -1.0590732e-09 -6.237806e-09 3.5215709e-09 -4.609845e-10 -410.12846 0 978600 -410.12846 -410.12846 8.0561678e-10 -5.9420364e-09 8.9895685e-10 7.4599299e-09 -410.12846 0 978616 -410.12846 -410.12846 -3.9844913e-09 -1.7296635e-09 -3.4839766e-09 -6.7398338e-09 -410.12846 0 Loop time of 0.773616 on 1 procs for 852 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.122051835 -410.128460003 -410.128460003 Force two-norm initial, final = 1.02826 7.35497e-12 Force max component initial, final = 0.974856 5.77276e-12 Final line search alpha, max atom move = 1 5.77276e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62874 | 0.62874 | 0.62874 | 0.0 | 81.27 Neigh | 0.030246 | 0.030246 | 0.030246 | 0.0 | 3.91 Comm | 0.029762 | 0.029762 | 0.029762 | 0.0 | 3.85 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.11 Other | | 0.08381 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978616 -410.22745 -410.22745 -289.808 99.592366 62.961798 -1031.9782 -410.22745 0 978700 -410.23364 -410.23364 77.368466 92.995979 109.38049 29.728928 -410.23364 0 978800 -410.23376 -410.23376 -6.6984222 -9.8241389 -5.217337 -5.0537907 -410.23376 0 978900 -410.23376 -410.23376 -0.7242452 -0.92049491 -1.9748312 0.72259047 -410.23376 0 979000 -410.23376 -410.23376 -0.016803614 -0.023405917 -0.014256802 -0.012748124 -410.23376 0 979100 -410.23376 -410.23376 -0.00048038138 0.00097590072 -0.0017025478 -0.00071449709 -410.23376 0 979200 -410.23376 -410.23376 -3.465115e-07 -1.1147264e-06 -6.8084711e-07 7.5603899e-07 -410.23376 0 979300 -410.23376 -410.23376 -4.1810823e-09 -8.468623e-08 1.2043488e-09 7.0938635e-08 -410.23376 0 979307 -410.23376 -410.23376 6.6331514e-08 2.2095514e-07 1.1819063e-07 -1.4015122e-07 -410.23376 0 Loop time of 0.644863 on 1 procs for 691 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.227448521 -410.23376246 -410.23376246 Force two-norm initial, final = 0.937496 2.53288e-10 Force max component initial, final = 0.883424 1.8905e-10 Final line search alpha, max atom move = 1 1.8905e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49901 | 0.49901 | 0.49901 | 0.0 | 77.38 Neigh | 0.060297 | 0.060297 | 0.060297 | 0.0 | 9.35 Comm | 0.018032 | 0.018032 | 0.018032 | 0.0 | 2.80 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.06676 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979307 -410.32924 -410.32924 -279.82619 32.821037 101.49884 -973.79846 -410.32924 0 979400 -410.33454 -410.33454 2.7784134 11.587952 5.9402279 -9.1929399 -410.33454 0 979500 -410.33455 -410.33455 0.2804381 0.20677637 0.27573211 0.35880583 -410.33455 0 979600 -410.33455 -410.33455 -0.18269007 -0.0079599862 -0.3289594 -0.21115084 -410.33455 0 979700 -410.33455 -410.33455 4.2913379e-06 -0.00068011219 0.00070518031 -1.2194108e-05 -410.33455 0 979800 -410.33455 -410.33455 1.8575926e-09 4.6202814e-09 1.0108433e-08 -9.1559364e-09 -410.33455 0 979848 -410.33455 -410.33455 -2.6931799e-09 1.3283881e-08 2.9680769e-09 -2.4331497e-08 -410.33455 0 Loop time of 0.520231 on 1 procs for 541 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329243286 -410.33455378 -410.33455378 Force two-norm initial, final = 0.884688 2.47543e-11 Force max component initial, final = 0.833361 2.08273e-11 Final line search alpha, max atom move = 1 2.08273e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42283 | 0.42283 | 0.42283 | 0.0 | 81.28 Neigh | 0.02264 | 0.02264 | 0.02264 | 0.0 | 4.35 Comm | 0.014695 | 0.014695 | 0.014695 | 0.0 | 2.82 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.11 Other | | 0.0594 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979848 -410.41913 -410.41913 -214.70935 -6.1620868 170.70666 -808.67261 -410.41913 0 979900 -410.42302 -410.42302 -4.7357118 -7.9674307 -4.8230328 -1.416672 -410.42302 0 980000 -410.42314 -410.42314 0.21814929 -1.1372357 2.6681499 -0.87646632 -410.42314 0 980100 -410.42314 -410.42314 -0.90092811 -0.56189538 -1.3338519 -0.80703709 -410.42314 0 980200 -410.42314 -410.42314 -0.070372134 0.13898194 0.001780383 -0.35187872 -410.42314 0 980300 -410.42314 -410.42314 -0.018071388 -0.027063781 -0.010503684 -0.016646698 -410.42314 0 980400 -410.42314 -410.42314 -0.0001213193 -0.00010696379 -0.00013903163 -0.00011796248 -410.42314 0 980500 -410.42314 -410.42314 -2.8523157e-06 -4.3026726e-06 -1.7834741e-06 -2.4708004e-06 -410.42314 0 980600 -410.42314 -410.42314 -6.4040896e-09 -1.0191152e-08 -8.0818941e-09 -9.3922274e-10 -410.42314 0 980641 -410.42314 -410.42314 3.2431351e-10 4.3188622e-11 -1.6105203e-09 2.5402722e-09 -410.42314 0 Loop time of 0.635923 on 1 procs for 793 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419128786 -410.423140494 -410.423140494 Force two-norm initial, final = 0.74733 5.57096e-12 Force max component initial, final = 0.691876 2.17392e-12 Final line search alpha, max atom move = 1 2.17392e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51 | 0.51 | 0.51 | 0.0 | 80.20 Neigh | 0.033144 | 0.033144 | 0.033144 | 0.0 | 5.21 Comm | 0.029129 | 0.029129 | 0.029129 | 0.0 | 4.58 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.12 Other | | 0.0627 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980641 -410.49074 -410.49074 -155.2239 -88.922276 224.70028 -601.44969 -410.49074 0 980700 -410.49297 -410.49297 11.833702 20.748752 -1.7364275 16.488781 -410.49297 0 980800 -410.49301 -410.49301 -0.090155714 1.2446911 -1.5608231 0.045664827 -410.49301 0 980900 -410.49301 -410.49301 -0.25715524 -2.619198 0.024021909 1.8237104 -410.49301 0 981000 -410.49301 -410.49301 -0.0037874547 -0.010773062 0.0016560749 -0.0022453773 -410.49301 0 981100 -410.49301 -410.49301 -5.1534592e-05 -6.8822777e-05 -2.6605615e-05 -5.9175384e-05 -410.49301 0 981200 -410.49301 -410.49301 -1.4394666e-08 2.4100289e-08 -1.2524084e-07 5.7956558e-08 -410.49301 0 981246 -410.49301 -410.49301 1.0530648e-07 6.7881873e-08 2.6882493e-07 -2.078737e-08 -410.49301 0 Loop time of 0.525876 on 1 procs for 605 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490740168 -410.493014415 -410.493014415 Force two-norm initial, final = 0.585667 2.40706e-10 Force max component initial, final = 0.514468 2.29877e-10 Final line search alpha, max atom move = 1 2.29877e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4082 | 0.4082 | 0.4082 | 0.0 | 77.62 Neigh | 0.058772 | 0.058772 | 0.058772 | 0.0 | 11.18 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 2.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.11 Other | | 0.04292 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981246 -410.53798 -410.53798 -135.38346 -217.4224 274.80657 -463.53453 -410.53798 0 981300 -410.53915 -410.53915 5.9788478 -2.8108143 12.794521 7.9528373 -410.53915 0 981400 -410.53917 -410.53917 -1.2832461 0.51397118 -1.4052651 -2.9584444 -410.53917 0 981500 -410.53917 -410.53917 -1.9703459 -0.72746501 -3.0625494 -2.1210234 -410.53917 0 981600 -410.53917 -410.53917 -3.7545362 -6.1588845 -1.7063592 -3.398365 -410.53917 0 981700 -410.53917 -410.53917 0.054428178 0.23690465 -0.32226119 0.24864108 -410.53917 0 981800 -410.53917 -410.53917 -0.016232158 -0.015331634 0.043902169 -0.077267008 -410.53917 0 981900 -410.53917 -410.53917 -0.00080054086 -0.0011330162 0.00065090992 -0.0019195163 -410.53917 0 982000 -410.53917 -410.53917 -2.1940529e-07 -2.1218798e-07 -2.2356108e-07 -2.2246681e-07 -410.53917 0 982056 -410.53917 -410.53917 1.3366237e-08 8.6494317e-09 1.6230751e-08 1.5218527e-08 -410.53917 0 Loop time of 0.724083 on 1 procs for 810 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.537977517 -410.539170734 -410.539170734 Force two-norm initial, final = 0.513768 2.06154e-11 Force max component initial, final = 0.396447 1.38767e-11 Final line search alpha, max atom move = 1 1.38767e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60978 | 0.60978 | 0.60978 | 0.0 | 84.21 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 2.99 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 2.66 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.12 Other | | 0.07246 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 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 = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982056 -410.55953 -410.55953 -61.538298 -295.87785 317.08177 -205.81881 -410.55953 0 982100 -410.55983 -410.55983 -0.22078122 -3.4281381 4.743239 -1.9774446 -410.55983 0 982200 -410.55984 -410.55984 -3.5772953 -4.4162516 -3.5087678 -2.8068665 -410.55984 0 982300 -410.55984 -410.55984 0.89488606 1.1466542 0.84512053 0.69288339 -410.55984 0 982382 -410.55984 -410.55984 -0.0089814592 0.0037123974 -0.0072846892 -0.023372086 -410.55984 0 Loop time of 0.275025 on 1 procs for 326 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559527223 -410.55984166 -410.55984166 Force two-norm initial, final = 0.415003 2.17652e-05 Force max component initial, final = 0.271162 1.99886e-05 Final line search alpha, max atom move = 1 1.99886e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22446 | 0.22446 | 0.22446 | 0.0 | 81.61 Neigh | 0.01993 | 0.01993 | 0.01993 | 0.0 | 7.25 Comm | 0.0076187 | 0.0076187 | 0.0076187 | 0.0 | 2.77 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.10 Other | | 0.02269 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982382 -410.55687 -410.55687 7.9202899 -352.73994 343.4463 33.054501 -410.55687 0 982400 -410.55698 -410.55698 1.7074829 7.4947045 -0.96956527 -1.4026905 -410.55698 0 982500 -410.55699 -410.55699 0.87205686 1.3410927 0.59680698 0.67827093 -410.55699 0 982600 -410.55699 -410.55699 1.1098355 2.5037835 0.080086433 0.74563651 -410.55699 0 982700 -410.55699 -410.55699 0.73702209 1.130634 0.25523832 0.82519397 -410.55699 0 982800 -410.55699 -410.55699 -0.069776687 -0.22504078 0.036206696 -0.02049598 -410.55699 0 982900 -410.55699 -410.55699 0.0010818033 0.0013676603 0.00071736391 0.0011603857 -410.55699 0 982923 -410.55699 -410.55699 -0.0055312198 -0.0035982413 -0.0059676383 -0.0070277799 -410.55699 0 Loop time of 0.484411 on 1 procs for 541 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.556871693 -410.556986498 -410.556986498 Force two-norm initial, final = 0.422427 8.62765e-06 Force max component initial, final = 0.301642 6.00967e-06 Final line search alpha, max atom move = 1 6.00967e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42287 | 0.42287 | 0.42287 | 0.0 | 87.30 Neigh | 0.0043037 | 0.0043037 | 0.0043037 | 0.0 | 0.89 Comm | 0.013183 | 0.013183 | 0.013183 | 0.0 | 2.72 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.12 Other | | 0.04336 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982923 -410.53506 -410.53506 64.696843 -381.26908 350.0323 225.32731 -410.53506 0 983000 -410.53542 -410.53542 9.9366128 -2.320223 14.973822 17.156239 -410.53542 0 983100 -410.53542 -410.53542 -0.33737024 -0.077106549 0.50897316 -1.4439773 -410.53542 0 983200 -410.53542 -410.53542 -0.097474783 -0.16798894 -0.29420375 0.16976834 -410.53542 0 983300 -410.53542 -410.53542 0.10901744 0.13047532 0.097499516 0.099077493 -410.53542 0 983400 -410.53542 -410.53542 -2.9236937e-05 0.0015530607 0.0028265722 -0.0044673436 -410.53542 0 983500 -410.53542 -410.53542 -0.00050906862 -0.00031818364 -0.00068971292 -0.00051930931 -410.53542 0 983532 -410.53542 -410.53542 7.2561112e-05 0.00010166805 -1.8937302e-05 0.00013495259 -410.53542 0 Loop time of 0.560886 on 1 procs for 609 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535060102 -410.535424969 -410.535424969 Force two-norm initial, final = 0.487038 1.46333e-07 Force max component initial, final = 0.326041 1.15396e-07 Final line search alpha, max atom move = 1 1.15396e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46112 | 0.46112 | 0.46112 | 0.0 | 82.21 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 3.42 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 4.03 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.11 Other | | 0.05719 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983532 -410.50073 -410.50073 103.74509 -380.28421 336.68782 354.83165 -410.50073 0 983600 -410.50144 -410.50144 -21.429517 -3.8958949 -39.843814 -20.548843 -410.50144 0 983700 -410.50145 -410.50145 0.82242387 2.0775341 -1.0556551 1.4453926 -410.50145 0 983800 -410.50145 -410.50145 -0.11031485 0.61846646 0.051930083 -1.0013411 -410.50145 0 983900 -410.50145 -410.50145 -0.36579506 -0.40520318 -0.04240192 -0.64978009 -410.50145 0 984000 -410.50145 -410.50145 -0.0060124444 0.0086949499 -0.0068052322 -0.019927051 -410.50145 0 984100 -410.50145 -410.50145 -0.00071505911 -0.00013587249 -0.00096141525 -0.0010478896 -410.50145 0 984123 -410.50145 -410.50145 3.6421404e-05 9.6799538e-05 -6.8083298e-05 8.0547971e-05 -410.50145 0 Loop time of 0.524896 on 1 procs for 591 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50073452 -410.501453131 -410.501453131 Force two-norm initial, final = 0.539099 1.6696e-07 Force max component initial, final = 0.325214 8.28159e-08 Final line search alpha, max atom move = 1 8.28159e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44332 | 0.44332 | 0.44332 | 0.0 | 84.46 Neigh | 0.022312 | 0.022312 | 0.022312 | 0.0 | 4.25 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 2.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.11 Other | | 0.04417 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984123 -410.46055 -410.46055 123.83101 -353.13175 306.23114 418.39365 -410.46055 0 984200 -410.46147 -410.46147 -1.5541218 -0.95154123 -1.1043895 -2.6064346 -410.46147 0 984300 -410.46148 -410.46148 -0.56905326 -1.2701817 -1.2138344 0.77685638 -410.46148 0 984400 -410.46148 -410.46148 0.0055469535 0.018418525 -0.030727285 0.028949621 -410.46148 0 984500 -410.46148 -410.46148 -0.29163147 -0.29450209 -0.34129963 -0.23909269 -410.46148 0 984600 -410.46148 -410.46148 0.00013833967 0.00048101233 0.00079596154 -0.00086195485 -410.46148 0 984663 -410.46148 -410.46148 2.797126e-07 1.0651638e-05 -6.8425991e-06 -2.969901e-06 -410.46148 0 Loop time of 0.496363 on 1 procs for 540 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46054963 -410.461475723 -410.461475723 Force two-norm initial, final = 0.548926 1.55949e-08 Force max component initial, final = 0.357832 9.11345e-09 Final line search alpha, max atom move = 1 9.11345e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40696 | 0.40696 | 0.40696 | 0.0 | 81.99 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 3.46 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 2.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.11 Other | | 0.05823 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984663 -410.42021 -410.42021 95.230344 -309.64221 241.22683 354.10642 -410.42021 0 984700 -410.42105 -410.42105 -1.7697141 43.694795 -50.344975 1.3410378 -410.42105 0 984800 -410.42109 -410.42109 0.93619979 -5.7857742 0.282424 8.3119495 -410.42109 0 984900 -410.4211 -410.4211 -0.40052783 -0.15588931 0.54041548 -1.5861096 -410.4211 0 985000 -410.4211 -410.4211 0.22420678 0.31780262 0.14689504 0.20792267 -410.4211 0 985100 -410.4211 -410.4211 -0.00017524098 -0.00095698847 0.0011427627 -0.00071149713 -410.4211 0 985173 -410.4211 -410.4211 -4.9521594e-05 0.002413408 -0.0035770681 0.0010150954 -410.4211 0 Loop time of 0.51373 on 1 procs for 510 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420206014 -410.421095458 -410.421095458 Force two-norm initial, final = 0.465725 3.82243e-06 Force max component initial, final = 0.302879 3.05944e-06 Final line search alpha, max atom move = 1 3.05944e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38921 | 0.38921 | 0.38921 | 0.0 | 75.76 Neigh | 0.026342 | 0.026342 | 0.026342 | 0.0 | 5.13 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 6.00 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.012361 | 0.012361 | 0.012361 | 0.0 | 2.41 Other | | 0.05488 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985173 -410.38426 -410.38426 68.109876 -248.37077 178.21144 274.48896 -410.38426 0 985200 -410.38478 -410.38478 0.94825066 -6.3737234 1.1460736 8.0724018 -410.38478 0 985300 -410.38481 -410.38481 -0.030304866 1.7622685 -3.6616499 1.8084668 -410.38481 0 985400 -410.38481 -410.38481 0.68753314 0.69167147 0.98146776 0.3894602 -410.38481 0 985500 -410.38481 -410.38481 -0.18926508 0.064827216 -0.45671376 -0.17590868 -410.38481 0 985600 -410.38481 -410.38481 -0.010951569 -0.24497207 0.12974824 0.082369129 -410.38481 0 985623 -410.38481 -410.38481 -9.6902152e-06 -0.025271087 -0.056129664 0.081371681 -410.38481 0 Loop time of 0.415145 on 1 procs for 450 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384255285 -410.384812378 -410.384812378 Force two-norm initial, final = 0.36451 8.92536e-05 Force max component initial, final = 0.234802 6.96012e-05 Final line search alpha, max atom move = 1 6.96012e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34335 | 0.34335 | 0.34335 | 0.0 | 82.71 Neigh | 0.012863 | 0.012863 | 0.012863 | 0.0 | 3.10 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 2.90 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04629 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985623 -410.35599 -410.35599 93.608604 -84.533842 136.09311 229.26654 -410.35599 0 985700 -410.3564 -410.3564 -2.979525 -6.6809692 -13.340787 11.083181 -410.3564 0 985800 -410.35641 -410.35641 0.45047549 1.3332555 -0.79485852 0.81302947 -410.35641 0 985900 -410.35641 -410.35641 0.43509287 1.6279431 0.27610735 -0.59877183 -410.35641 0 986000 -410.35641 -410.35641 -0.068050767 0.14235891 -0.33498573 -0.01152548 -410.35641 0 986100 -410.35641 -410.35641 -0.00058938774 -0.00048509154 -0.0012125484 -7.0523315e-05 -410.35641 0 986200 -410.35641 -410.35641 -0.00011245841 -0.0005313659 -0.00038242483 0.00057641551 -410.35641 0 986300 -410.35641 -410.35641 -1.1102414e-05 -0.00010648148 -7.7919861e-05 0.0001510941 -410.35641 0 986400 -410.35641 -410.35641 2.2563062e-08 1.3640148e-07 -8.1305429e-08 1.2593132e-08 -410.35641 0 986469 -410.35641 -410.35641 2.1512035e-08 3.7628518e-08 6.3755734e-09 2.0532012e-08 -410.35641 0 Loop time of 0.778249 on 1 procs for 846 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355985734 -410.356407482 -410.356407482 Force two-norm initial, final = 0.2526 3.71571e-11 Force max component initial, final = 0.196128 3.21959e-11 Final line search alpha, max atom move = 1 3.21959e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64206 | 0.64206 | 0.64206 | 0.0 | 82.50 Neigh | 0.026558 | 0.026558 | 0.026558 | 0.0 | 3.41 Comm | 0.031655 | 0.031655 | 0.031655 | 0.0 | 4.07 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.12 Other | | 0.07691 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986469 -410.33873 -410.33873 34.245907 -62.735958 64.152905 101.32077 -410.33873 0 986500 -410.33884 -410.33884 0.25155615 2.0827911 -1.4206993 0.092576645 -410.33884 0 986600 -410.33885 -410.33885 -0.16189265 0.38877041 -0.56883562 -0.30561273 -410.33885 0 986700 -410.33885 -410.33885 1.047866 1.3248301 1.9802554 -0.16148747 -410.33885 0 986800 -410.33885 -410.33885 0.20873165 0.28794404 -0.023836484 0.3620874 -410.33885 0 986900 -410.33885 -410.33885 0.022390062 0.07585693 0.0034436142 -0.012130358 -410.33885 0 987000 -410.33885 -410.33885 0.0020448277 0.0024008021 0.0013907338 0.0023429472 -410.33885 0 987077 -410.33885 -410.33885 -1.7582165e-05 -2.2190121e-05 -5.6498049e-06 -2.4906571e-05 -410.33885 0 Loop time of 0.54356 on 1 procs for 608 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338731562 -410.338849604 -410.338849604 Force two-norm initial, final = 0.124933 4.5504e-08 Force max component initial, final = 0.0866856 2.13086e-08 Final line search alpha, max atom move = 1 2.13086e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44859 | 0.44859 | 0.44859 | 0.0 | 82.53 Neigh | 0.0066574 | 0.0066574 | 0.0066574 | 0.0 | 1.22 Comm | 0.030523 | 0.030523 | 0.030523 | 0.0 | 5.62 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.05706 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987077 -410.33245 -410.33245 43.731395 13.267422 34.755079 83.171684 -410.33245 0 987100 -410.33249 -410.33249 -4.1404406 8.2174059 -10.052747 -10.585981 -410.33249 0 987200 -410.33249 -410.33249 -3.2375093 -4.3278045 -1.8352656 -3.549458 -410.33249 0 987300 -410.33249 -410.33249 -0.066640074 -0.047829177 -0.11450208 -0.037588967 -410.33249 0 987400 -410.33249 -410.33249 0.00026541971 -0.00065410724 0.00034032341 0.001110043 -410.33249 0 987450 -410.33249 -410.33249 0.00057468495 0.00056339527 0.00057310994 0.00058754965 -410.33249 0 Loop time of 0.329293 on 1 procs for 373 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332451817 -410.332491561 -410.332491561 Force two-norm initial, final = 0.0816185 8.7347e-07 Force max component initial, final = 0.07116 5.02696e-07 Final line search alpha, max atom move = 1 5.02696e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27187 | 0.27187 | 0.27187 | 0.0 | 82.56 Neigh | 0.0063179 | 0.0063179 | 0.0063179 | 0.0 | 1.92 Comm | 0.0093505 | 0.0093505 | 0.0093505 | 0.0 | 2.84 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.12 Other | | 0.0413 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987450 -410.33651 -410.33651 -32.652878 -7.2319659 -31.81305 -58.913618 -410.33651 0 987500 -410.33654 -410.33654 -0.19829085 0.015869773 -0.93860469 0.32786235 -410.33654 0 987600 -410.33654 -410.33654 0.2505978 0.39107427 -0.3806233 0.74134243 -410.33654 0 987700 -410.33654 -410.33654 -0.70776855 -0.28681941 -0.78581401 -1.0506722 -410.33654 0 987800 -410.33654 -410.33654 -0.29710632 -0.50457697 -0.18928364 -0.19745833 -410.33654 0 987900 -410.33654 -410.33654 -0.0001493286 -0.0014772546 -0.00064428774 0.0016735566 -410.33654 0 988000 -410.33654 -410.33654 -0.0010150071 -0.0015486211 -0.00066993494 -0.00082646515 -410.33654 0 988100 -410.33654 -410.33654 -1.3084199e-06 -3.6248698e-06 3.7997084e-06 -4.1000984e-06 -410.33654 0 988151 -410.33654 -410.33654 6.8393852e-08 -7.0269203e-07 1.204374e-06 -2.9650038e-07 -410.33654 0 Loop time of 0.535659 on 1 procs for 701 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336507616 -410.336539241 -410.336539241 Force two-norm initial, final = 0.0620075 1.23148e-09 Force max component initial, final = 0.050407 1.03045e-09 Final line search alpha, max atom move = 1 1.03045e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44856 | 0.44856 | 0.44856 | 0.0 | 83.74 Neigh | 0.0049117 | 0.0049117 | 0.0049117 | 0.0 | 0.92 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 3.46 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.15 Other | | 0.06266 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988151 -410.35153 -410.35153 -67.333748 60.989835 -90.712714 -172.27836 -410.35153 0 988200 -410.35169 -410.35169 -0.82128437 4.322975 -6.5892711 -0.19755704 -410.35169 0 988300 -410.3517 -410.3517 -1.6108366 -1.1536259 -0.6255767 -3.0533072 -410.3517 0 988400 -410.3517 -410.3517 0.0099286009 -0.25288804 -0.18097513 0.46364897 -410.3517 0 988500 -410.3517 -410.3517 0.025394214 0.020968739 0.073756872 -0.018542971 -410.3517 0 988600 -410.3517 -410.3517 0.0062942915 0.0074489065 0.0050736657 0.0063603022 -410.3517 0 988700 -410.3517 -410.3517 0.00016643218 -7.7418095e-05 -0.00033754448 0.00091425911 -410.3517 0 988800 -410.3517 -410.3517 7.2118752e-06 0.00011167073 -0.00018880488 9.876977e-05 -410.3517 0 988900 -410.3517 -410.3517 8.33393e-09 -3.3182174e-08 2.7265811e-08 3.0918153e-08 -410.3517 0 988964 -410.3517 -410.3517 1.2774702e-08 1.6783286e-08 1.440294e-08 7.1378795e-09 -410.3517 0 Loop time of 0.6537 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351533963 -410.351700644 -410.351700644 Force two-norm initial, final = 0.181945 2.41006e-11 Force max component initial, final = 0.147399 1.4358e-11 Final line search alpha, max atom move = 1 1.4358e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5407 | 0.5407 | 0.5407 | 0.0 | 82.71 Neigh | 0.011824 | 0.011824 | 0.011824 | 0.0 | 1.81 Comm | 0.023123 | 0.023123 | 0.023123 | 0.0 | 3.54 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.15 Other | | 0.07685 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988964 -410.37691 -410.37691 -120.69342 78.414366 -156.48347 -284.01114 -410.37691 0 989000 -410.37732 -410.37732 -1.1622755 27.858151 6.9664503 -38.311428 -410.37732 0 989100 -410.37735 -410.37735 1.036451 2.8854255 4.3105095 -4.0865819 -410.37735 0 989200 -410.37735 -410.37735 0.26316122 0.13053535 0.7027921 -0.043843782 -410.37735 0 989300 -410.37735 -410.37735 -0.031929253 0.041396496 0.048503074 -0.18568733 -410.37735 0 989400 -410.37735 -410.37735 0.011039548 0.091692124 -0.15519253 0.096619046 -410.37735 0 989500 -410.37735 -410.37735 7.9368808e-05 -0.00013649255 0.0001184142 0.00025618478 -410.37735 0 989577 -410.37735 -410.37735 -0.00020804186 -0.00050835549 -1.8382635e-05 -9.7387456e-05 -410.37735 0 Loop time of 0.591344 on 1 procs for 613 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376906663 -410.37735155 -410.37735155 Force two-norm initial, final = 0.297286 4.44936e-07 Force max component initial, final = 0.242983 4.34843e-07 Final line search alpha, max atom move = 1 4.34843e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47957 | 0.47957 | 0.47957 | 0.0 | 81.10 Neigh | 0.019475 | 0.019475 | 0.019475 | 0.0 | 3.29 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 3.04 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.12 Other | | 0.07346 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989577 -410.40982 -410.40982 -98.337168 237.22386 -199.15673 -333.07863 -410.40982 0 989600 -410.4104 -410.4104 8.1705873 5.6317409 1.6523324 17.227689 -410.4104 0 989700 -410.41045 -410.41045 -0.52749807 -0.53406162 -1.4452954 0.39686281 -410.41045 0 989800 -410.41045 -410.41045 -0.15883333 -0.36640523 -0.24413492 0.13404015 -410.41045 0 989900 -410.41045 -410.41045 -0.014111275 -0.042554511 0.011683601 -0.011462916 -410.41045 0 990000 -410.41045 -410.41045 -1.5984312e-05 -4.6412116e-05 -9.0159966e-05 8.8619147e-05 -410.41045 0 990074 -410.41045 -410.41045 -1.2379918e-06 -3.446385e-08 -2.4464429e-06 -1.2330687e-06 -410.41045 0 Loop time of 0.501104 on 1 procs for 497 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409818707 -410.410452858 -410.410452858 Force two-norm initial, final = 0.401109 5.37959e-09 Force max component initial, final = 0.284935 2.09289e-09 Final line search alpha, max atom move = 1 2.09289e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40558 | 0.40558 | 0.40558 | 0.0 | 80.94 Neigh | 0.016589 | 0.016589 | 0.016589 | 0.0 | 3.31 Comm | 0.013942 | 0.013942 | 0.013942 | 0.0 | 2.78 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.11 Other | | 0.0643 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990074 -410.44645 -410.44645 -107.97962 294.46415 -247.54553 -370.85748 -410.44645 0 990100 -410.44721 -410.44721 -49.249478 -77.783479 -54.626069 -15.338888 -410.44721 0 990200 -410.44726 -410.44726 -1.6334443 -3.1135091 -7.1691893 5.3823656 -410.44726 0 990300 -410.44726 -410.44726 -0.049803061 0.31923123 -0.21986973 -0.24877068 -410.44726 0 990400 -410.44726 -410.44726 -0.024794117 -0.08384477 0.049582185 -0.040119766 -410.44726 0 990500 -410.44726 -410.44726 -0.00048908024 0.001705867 -0.0029901787 -0.00018292901 -410.44726 0 990519 -410.44726 -410.44726 0.00032263688 0.0012133306 -0.00041990634 0.00017448637 -410.44726 0 Loop time of 0.471802 on 1 procs for 445 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446453493 -410.447260981 -410.447260981 Force two-norm initial, final = 0.469877 1.47292e-06 Force max component initial, final = 0.317228 1.03752e-06 Final line search alpha, max atom move = 1 1.03752e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35198 | 0.35198 | 0.35198 | 0.0 | 74.60 Neigh | 0.037094 | 0.037094 | 0.037094 | 0.0 | 7.86 Comm | 0.014136 | 0.014136 | 0.014136 | 0.0 | 3.00 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.06788 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990519 -410.48261 -410.48261 -154.72333 304.14809 -295.74422 -472.57387 -410.48261 0 990600 -410.48365 -410.48365 -35.862797 -8.7905802 -47.919666 -50.878146 -410.48365 0 990700 -410.48365 -410.48365 -2.6812226 -2.4386232 -2.8026456 -2.8023991 -410.48365 0 990800 -410.48366 -410.48366 -0.16898331 -0.15642212 -0.077004143 -0.27352367 -410.48366 0 990900 -410.48366 -410.48366 0.045080259 -0.74141069 0.2800946 0.59655687 -410.48366 0 991000 -410.48366 -410.48366 -0.027230139 -0.047978227 0.0049665842 -0.038678775 -410.48366 0 991100 -410.48366 -410.48366 0.00035113359 0.00033403111 0.00038710367 0.00033226597 -410.48366 0 991200 -410.48366 -410.48366 -1.3557398e-05 -1.0662092e-05 -1.867884e-05 -1.1331262e-05 -410.48366 0 991300 -410.48366 -410.48366 2.0486069e-09 1.3941923e-09 3.3667383e-09 1.3848901e-09 -410.48366 0 991400 -410.48366 -410.48366 -6.2431041e-10 2.4508589e-09 -2.8422589e-09 -1.4815312e-09 -410.48366 0 991413 -410.48366 -410.48366 -2.4337541e-09 -1.045843e-09 -4.078017e-09 -2.1774022e-09 -410.48366 0 Loop time of 0.729162 on 1 procs for 894 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482611761 -410.48365531 -410.48365531 Force two-norm initial, final = 0.555513 4.37745e-12 Force max component initial, final = 0.4042 3.4882e-12 Final line search alpha, max atom move = 1 3.4882e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5965 | 0.5965 | 0.5965 | 0.0 | 81.81 Neigh | 0.017779 | 0.017779 | 0.017779 | 0.0 | 2.44 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 3.38 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.14 Other | | 0.08909 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991413 -410.51396 -410.51396 -138.57043 332.0051 -328.19006 -419.52632 -410.51396 0 991500 -410.51482 -410.51482 10.832659 3.5536791 11.521276 17.423021 -410.51482 0 991600 -410.51483 -410.51483 -1.8851618 -0.2927995 -4.2364958 -1.1261902 -410.51483 0 991700 -410.51483 -410.51483 0.43112779 0.26970586 0.29479778 0.72887974 -410.51483 0 991800 -410.51483 -410.51483 -0.0029237033 -0.038330189 0.090542711 -0.060983631 -410.51483 0 991900 -410.51483 -410.51483 0.0094282979 0.016031741 -0.02056035 0.032813503 -410.51483 0 991973 -410.51483 -410.51483 -0.00028834942 -0.0033561414 -0.0034552404 0.0059463335 -410.51483 0 Loop time of 0.449043 on 1 procs for 560 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513963034 -410.514825818 -410.514825818 Force two-norm initial, final = 0.546293 1.23082e-05 Force max component initial, final = 0.358786 5.08595e-06 Final line search alpha, max atom move = 1 5.08595e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36075 | 0.36075 | 0.36075 | 0.0 | 80.34 Neigh | 0.020054 | 0.020054 | 0.020054 | 0.0 | 4.47 Comm | 0.016524 | 0.016524 | 0.016524 | 0.0 | 3.68 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.15 Other | | 0.05095 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991973 -410.53462 -410.53462 -61.225141 368.68518 -340.23665 -212.12395 -410.53462 0 992000 -410.53494 -410.53494 -49.501925 -28.653466 -73.30616 -46.546148 -410.53494 0 992100 -410.53496 -410.53496 0.0032762989 0.75378515 -1.2980883 0.55413203 -410.53496 0 992200 -410.53496 -410.53496 0.13168915 0.028493768 -0.0085471972 0.37512087 -410.53496 0 992300 -410.53496 -410.53496 -0.45022967 -0.36920158 -0.41835346 -0.56313397 -410.53496 0 992400 -410.53496 -410.53496 0.0006323228 0.0035364992 -0.0054787639 0.0038392331 -410.53496 0 992500 -410.53496 -410.53496 2.7193919e-05 -2.5990447e-05 -1.2412579e-05 0.00011998478 -410.53496 0 992597 -410.53496 -410.53496 1.3961214e-08 6.4921238e-09 2.9115334e-08 6.2761854e-09 -410.53496 0 Loop time of 0.480353 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.534620676 -410.534958206 -410.534958206 Force two-norm initial, final = 0.469796 3.09436e-11 Force max component initial, final = 0.315274 2.49031e-11 Final line search alpha, max atom move = 1 2.49031e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39369 | 0.39369 | 0.39369 | 0.0 | 81.96 Neigh | 0.01365 | 0.01365 | 0.01365 | 0.0 | 2.84 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.55 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.15 Other | | 0.05514 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992597 -410.53764 -410.53764 -15.404156 343.41193 -342.41065 -47.213748 -410.53764 0 992600 -410.53773 -410.53773 -3.8322969 -16.96426 18.140141 -12.672772 -410.53773 0 992700 -410.53776 -410.53776 -3.4399155 -0.9756876 -6.1050506 -3.2390082 -410.53776 0 992800 -410.53776 -410.53776 -0.083992492 -0.092499787 -0.11431265 -0.045165043 -410.53776 0 992900 -410.53776 -410.53776 -0.14266096 -0.34612285 -0.063337895 -0.018522145 -410.53776 0 993000 -410.53776 -410.53776 0.00047271529 0.0033496974 0.0026841813 -0.0046157328 -410.53776 0 993100 -410.53776 -410.53776 2.5430311e-05 6.8752833e-05 0.00016855913 -0.00016102103 -410.53776 0 993200 -410.53776 -410.53776 3.3497101e-05 4.1068552e-05 2.792835e-05 3.1494401e-05 -410.53776 0 993269 -410.53776 -410.53776 -1.8726372e-07 -4.5530967e-06 1.2148066e-06 2.7764989e-06 -410.53776 0 Loop time of 0.523235 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.537644419 -410.537758799 -410.537758799 Force two-norm initial, final = 0.417115 5.05105e-09 Force max component initial, final = 0.293649 3.89211e-09 Final line search alpha, max atom move = 1 3.89211e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43849 | 0.43849 | 0.43849 | 0.0 | 83.80 Neigh | 0.0034411 | 0.0034411 | 0.0034411 | 0.0 | 0.66 Comm | 0.018261 | 0.018261 | 0.018261 | 0.0 | 3.49 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.16 Other | | 0.06207 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993269 -410.51808 -410.51808 106.44003 331.65001 -315.38997 303.06005 -410.51808 0 993300 -410.51854 -410.51854 11.982021 12.760718 10.826146 12.359199 -410.51854 0 993400 -410.51857 -410.51857 1.5062552 -0.58019671 0.86718251 4.2317797 -410.51857 0 993500 -410.51857 -410.51857 0.10623076 -0.76517279 0.52217387 0.56169118 -410.51857 0 993600 -410.51857 -410.51857 0.42961431 0.24284046 0.44339741 0.60260505 -410.51857 0 993668 -410.51857 -410.51857 0.021865336 0.028332212 0.040228771 -0.0029649765 -410.51857 0 Loop time of 0.30073 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518081753 -410.518573606 -410.518573606 Force two-norm initial, final = 0.475058 4.73635e-05 Force max component initial, final = 0.283589 3.44119e-05 Final line search alpha, max atom move = 1 3.44119e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24408 | 0.24408 | 0.24408 | 0.0 | 81.16 Neigh | 0.011086 | 0.011086 | 0.011086 | 0.0 | 3.69 Comm | 0.010838 | 0.010838 | 0.010838 | 0.0 | 3.60 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.15 Other | | 0.0342 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993668 -410.47346 -410.47346 175.68214 251.88721 -280.24826 555.40748 -410.47346 0 993700 -410.4748 -410.4748 -31.479039 -5.8250081 12.335387 -100.9475 -410.4748 0 993800 -410.47488 -410.47488 -0.29929828 -0.81188534 0.20379685 -0.28980635 -410.47488 0 993900 -410.47488 -410.47488 0.21540121 0.51493386 0.046259826 0.085009938 -410.47488 0 993949 -410.47488 -410.47488 -0.018953323 0.072769852 -0.086252485 -0.043377335 -410.47488 0 Loop time of 0.224942 on 1 procs for 281 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47346133 -410.474879959 -410.474879959 Force two-norm initial, final = 0.591593 0.000107211 Force max component initial, final = 0.474957 7.37875e-05 Final line search alpha, max atom move = 1 7.37875e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16998 | 0.16998 | 0.16998 | 0.0 | 75.57 Neigh | 0.022372 | 0.022372 | 0.022372 | 0.0 | 9.95 Comm | 0.0086701 | 0.0086701 | 0.0086701 | 0.0 | 3.85 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.14 Other | | 0.02356 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993949 -410.40526 -410.40526 204.69092 129.70038 -238.68469 723.05706 -410.40526 0 994000 -410.40789 -410.40789 -7.6656405 1.8325807 -18.847122 -5.9823797 -410.40789 0 994100 -410.40796 -410.40796 -1.1449788 -1.3183714 -0.81477289 -1.301792 -410.40796 0 994200 -410.40796 -410.40796 -1.1950267 -0.89096812 -1.8275592 -0.86655275 -410.40796 0 994300 -410.40796 -410.40796 -0.41831317 -0.45048391 -0.44615662 -0.35829899 -410.40796 0 994400 -410.40796 -410.40796 -0.15140144 -0.42203802 0.73771392 -0.76988021 -410.40796 0 994500 -410.40796 -410.40796 0.00025102359 -0.02720236 0.0016038398 0.026351591 -410.40796 0 994553 -410.40796 -410.40796 0.011556041 0.013444056 0.007968082 0.013255985 -410.40796 0 Loop time of 0.479635 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405258934 -410.407960579 -410.407960579 Force two-norm initial, final = 0.693227 2.08561e-05 Force max component initial, final = 0.618403 1.15e-05 Final line search alpha, max atom move = 1 1.15e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37899 | 0.37899 | 0.37899 | 0.0 | 79.02 Neigh | 0.028451 | 0.028451 | 0.028451 | 0.0 | 5.93 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 3.72 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.14 Other | | 0.05357 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994553 -410.31727 -410.31727 269.59072 37.057308 -186.53339 958.24824 -410.31727 0 994600 -410.32157 -410.32157 18.915214 -1.3115069 16.559337 41.497812 -410.32157 0 994700 -410.32174 -410.32174 -0.66569307 -3.3091902 0.53517717 0.77693384 -410.32174 0 994800 -410.32174 -410.32174 1.3770236 1.4358207 2.9188977 -0.22364766 -410.32174 0 994900 -410.32174 -410.32174 0.52542128 0.18382119 0.64838802 0.74405461 -410.32174 0 995000 -410.32174 -410.32174 -0.051060713 -0.041483418 -0.070023177 -0.041675546 -410.32174 0 995100 -410.32174 -410.32174 2.5942876e-05 0.00018611686 -0.00025298169 0.00014469345 -410.32174 0 995200 -410.32174 -410.32174 1.0386088e-07 -2.94524e-07 1.1491705e-06 -5.4306388e-07 -410.32174 0 995300 -410.32174 -410.32174 1.9509362e-07 3.0835101e-07 -4.5010389e-08 3.2194025e-07 -410.32174 0 995393 -410.32174 -410.32174 -5.432157e-08 -5.5590641e-08 1.568412e-08 -1.2305819e-07 -410.32174 0 Loop time of 0.647388 on 1 procs for 840 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317270559 -410.321744517 -410.321744517 Force two-norm initial, final = 0.878971 1.18091e-10 Force max component initial, final = 0.819681 1.05238e-10 Final line search alpha, max atom move = 1 1.05238e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5148 | 0.5148 | 0.5148 | 0.0 | 79.52 Neigh | 0.03614 | 0.03614 | 0.03614 | 0.0 | 5.58 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 3.66 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.14 Other | | 0.0717 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995393 -410.21681 -410.21681 319.46756 -41.697796 -132.68268 1132.7831 -410.21681 0 995400 -410.22121 -410.22121 -28.766677 -83.400351 -109.6168 106.71712 -410.22121 0 995500 -410.22288 -410.22288 -0.84005159 3.0196094 -3.6173349 -1.9224293 -410.22288 0 995600 -410.22289 -410.22289 -0.42977291 0.58153664 -1.6660057 -0.20484969 -410.22289 0 995700 -410.22289 -410.22289 -0.26022175 0.34415358 -0.60135305 -0.52346578 -410.22289 0 995800 -410.22289 -410.22289 0.047003552 0.11432886 -0.037051047 0.063732845 -410.22289 0 995900 -410.22289 -410.22289 -0.0058995643 -0.019960117 -0.026346205 0.028607629 -410.22289 0 995946 -410.22289 -410.22289 0.00013072311 0.00053945438 -6.6374849e-05 -8.0910209e-05 -410.22289 0 Loop time of 0.429432 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.216811745 -410.222888465 -410.222888465 Force two-norm initial, final = 1.02647 1.23069e-06 Force max component initial, final = 0.969182 4.6175e-07 Final line search alpha, max atom move = 1 4.6175e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33797 | 0.33797 | 0.33797 | 0.0 | 78.70 Neigh | 0.028074 | 0.028074 | 0.028074 | 0.0 | 6.54 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 3.70 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.15 Other | | 0.04673 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995946 -410.1124 -410.1124 359.95549 -83.829417 -74.456525 1238.1524 -410.1124 0 996000 -410.11933 -410.11933 48.917154 65.123226 102.45176 -20.823525 -410.11933 0 996100 -410.11959 -410.11959 1.2470961 2.7916807 7.3271332 -6.3775257 -410.11959 0 996200 -410.11959 -410.11959 0.95731487 0.96690253 3.1714895 -1.2664474 -410.11959 0 996300 -410.11959 -410.11959 -5.779446 -3.1748435 -5.7362865 -8.427208 -410.11959 0 996400 -410.11959 -410.11959 0.0021647869 -0.015012549 0.052877092 -0.031370183 -410.11959 0 996484 -410.11959 -410.11959 -0.00020165009 0.00054157813 0.00044971854 -0.0015962469 -410.11959 0 Loop time of 0.413576 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.112399917 -410.119592782 -410.119592782 Force two-norm initial, final = 1.11705 1.76748e-06 Force max component initial, final = 1.05963 1.36576e-06 Final line search alpha, max atom move = 1 1.36576e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32595 | 0.32595 | 0.32595 | 0.0 | 78.81 Neigh | 0.026966 | 0.026966 | 0.026966 | 0.0 | 6.52 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 3.65 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.14 Other | | 0.04491 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996484 -410.01035 -410.01035 339.99135 -160.54841 -59.506994 1240.0294 -410.01035 0 996500 -410.01663 -410.01663 -35.894685 -72.005911 -62.718497 27.040353 -410.01663 0 996600 -410.01759 -410.01759 -5.2351229 -3.2974734 -4.9752365 -7.4326587 -410.01759 0 996700 -410.01763 -410.01763 -0.22131086 -2.6360655 -1.5898888 3.5620218 -410.01763 0 996800 -410.01763 -410.01763 -0.068875298 -0.0533582 -0.068914808 -0.084352885 -410.01763 0 996900 -410.01763 -410.01763 -0.0023816986 -0.0023004744 -0.0024968673 -0.0023477541 -410.01763 0 997000 -410.01763 -410.01763 -4.087737e-06 3.3087556e-05 -5.3360899e-05 8.0101324e-06 -410.01763 0 997003 -410.01763 -410.01763 1.0013077e-05 8.1741928e-06 9.0808755e-06 1.2784163e-05 -410.01763 0 Loop time of 0.41807 on 1 procs for 519 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.010347118 -410.017628495 -410.017628495 Force two-norm initial, final = 1.12313 2.30155e-08 Force max component initial, final = 1.06159 1.0942e-08 Final line search alpha, max atom move = 1 1.0942e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31892 | 0.31892 | 0.31892 | 0.0 | 76.28 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 9.20 Comm | 0.015733 | 0.015733 | 0.015733 | 0.0 | 3.76 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.14 Other | | 0.04427 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997003 -409.9149 -409.9149 358.8016 -129.61196 -10.627995 1216.6448 -409.9149 0 997100 -409.92131 -409.92131 39.26962 59.727233 43.104969 14.976659 -409.92131 0 997200 -409.92136 -409.92136 -1.0874124 -1.4195769 -1.7810863 -0.061573968 -409.92136 0 997300 -409.92136 -409.92136 -2.7059036 -2.8546703 -0.99067998 -4.2723605 -409.92136 0 997400 -409.92136 -409.92136 0.39227421 0.28672277 0.37592257 0.5141773 -409.92136 0 997500 -409.92136 -409.92136 -0.051825122 -0.031474165 0.026981616 -0.15098282 -409.92136 0 997600 -409.92136 -409.92136 -0.00029573827 -0.0016957718 0.0018913737 -0.0010828167 -409.92136 0 997688 -409.92136 -409.92136 -3.4006912e-06 1.675174e-05 5.9516999e-06 -3.2905513e-05 -409.92136 0 Loop time of 0.545913 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914903741 -409.921359065 -409.921359065 Force two-norm initial, final = 1.09713 4.57523e-08 Force max component initial, final = 1.04193 2.81756e-08 Final line search alpha, max atom move = 1 2.81756e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42768 | 0.42768 | 0.42768 | 0.0 | 78.34 Neigh | 0.037073 | 0.037073 | 0.037073 | 0.0 | 6.79 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 3.74 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.14 Other | | 0.05989 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997688 -409.93645 -409.93645 -71.514803 -45.898677 30.148105 -198.79384 -409.93645 0 997700 -409.93661 -409.93661 11.565265 5.4806074 -6.6504207 35.865609 -409.93661 0 997800 -409.93663 -409.93663 0.055386907 0.035892075 0.050198416 0.080070229 -409.93663 0 997900 -409.93664 -409.93664 0.24820036 0.17816598 0.27648017 0.28995492 -409.93664 0 998000 -409.93664 -409.93664 -3.6361574e-05 -0.0004348557 0.00033741462 -1.1643642e-05 -409.93664 0 998100 -409.93664 -409.93664 2.6896243e-06 2.2335941e-06 3.3926226e-06 2.4426562e-06 -409.93664 0 998130 -409.93664 -409.93664 1.7228514e-08 4.1215038e-08 2.0582881e-09 8.4122152e-09 -409.93664 0 Loop time of 0.341276 on 1 procs for 442 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936451027 -409.936635249 -409.936635249 Force two-norm initial, final = 0.184418 3.76628e-11 Force max component initial, final = 0.170304 3.53065e-11 Final line search alpha, max atom move = 1 3.53065e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28253 | 0.28253 | 0.28253 | 0.0 | 82.79 Neigh | 0.0065343 | 0.0065343 | 0.0065343 | 0.0 | 1.91 Comm | 0.011965 | 0.011965 | 0.011965 | 0.0 | 3.51 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.16 Other | | 0.03962 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998130 -409.84473 -409.84473 315.19698 -159.33337 0.035778659 1104.8885 -409.84473 0 998200 -409.84997 -409.84997 -4.2540869 -4.3930861 0.1906411 -8.5598156 -409.84997 0 998300 -409.85004 -409.85004 2.6839294 3.0618724 3.4304415 1.5594742 -409.85004 0 998400 -409.85004 -409.85004 -1.5108013 -3.7107243 1.0085391 -1.8302186 -409.85004 0 998500 -409.85004 -409.85004 -0.059837993 -0.30533971 -0.44424778 0.57007351 -409.85004 0 998600 -409.85004 -409.85004 -0.10890041 0.14284581 -0.24817699 -0.22137006 -409.85004 0 998700 -409.85004 -409.85004 -0.003076099 -0.0032549241 -0.0025480979 -0.0034252752 -409.85004 0 998800 -409.85004 -409.85004 -1.6736099e-05 -5.9991383e-05 -6.9347802e-06 1.6717867e-05 -409.85004 0 998900 -409.85004 -409.85004 2.0387416e-08 2.1696272e-08 2.7307039e-08 1.2158937e-08 -409.85004 0 999000 -409.85004 -409.85004 8.6941465e-09 -4.6742439e-09 2.4367074e-08 6.3896089e-09 -409.85004 0 999100 -409.85004 -409.85004 1.3544157e-09 9.371149e-10 5.4973564e-09 -2.3712241e-09 -409.85004 0 999176 -409.85004 -409.85004 3.4488749e-09 -1.0086939e-09 4.642733e-09 6.7125857e-09 -409.85004 0 Loop time of 0.816326 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.844731986 -409.850039627 -409.850039627 Force two-norm initial, final = 0.999901 7.31223e-12 Force max component initial, final = 0.946478 5.74946e-12 Final line search alpha, max atom move = 1 5.74946e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66555 | 0.66555 | 0.66555 | 0.0 | 81.53 Neigh | 0.027226 | 0.027226 | 0.027226 | 0.0 | 3.34 Comm | 0.029186 | 0.029186 | 0.029186 | 0.0 | 3.58 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.16 Other | | 0.09288 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999176 -409.76973 -409.76973 285.926 -176.50209 44.510592 989.76951 -409.76973 0 999200 -409.77351 -409.77351 28.364337 34.056221 -117.33754 168.37433 -409.77351 0 999300 -409.77389 -409.77389 1.0315135 2.3244194 1.0901361 -0.32001506 -409.77389 0 999400 -409.7739 -409.7739 -2.0917733 -5.7685699 0.73117171 -1.2379217 -409.7739 0 999500 -409.7739 -409.7739 -0.22841548 -0.28301013 0.097515414 -0.49975171 -409.7739 0 999600 -409.7739 -409.7739 -0.045667692 -0.098541083 -0.0082137898 -0.030248205 -409.7739 0 999700 -409.7739 -409.7739 -0.00035322206 -0.0056615974 -0.013870377 0.018472308 -409.7739 0 999701 -409.7739 -409.7739 -0.00072310469 0.0010086384 -0.00027346117 -0.0029044913 -409.7739 0 Loop time of 0.43154 on 1 procs for 525 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.76973434 -409.773896698 -409.773896698 Force two-norm initial, final = 0.900317 6.92302e-06 Force max component initial, final = 0.848138 2.48859e-06 Final line search alpha, max atom move = 1 2.48859e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33804 | 0.33804 | 0.33804 | 0.0 | 78.33 Neigh | 0.028671 | 0.028671 | 0.028671 | 0.0 | 6.64 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 3.76 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.14 Other | | 0.0479 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999701 -409.70611 -409.70611 226.90068 -161.1138 6.4688587 835.347 -409.70611 0 999800 -409.70904 -409.70904 2.4845404 0.056789955 13.068694 -5.6718631 -409.70904 0 999900 -409.70906 -409.70906 0.47754741 0.64971232 0.20872147 0.57420843 -409.70906 0 1000000 -409.70906 -409.70906 0.1364311 0.21214688 -0.10083876 0.29798518 -409.70906 0 1000100 -409.70906 -409.70906 -0.0007082781 -0.0013996717 0.0025707256 -0.0032958882 -409.70906 0 1000200 -409.70906 -409.70906 -0.00042593966 -0.00013847263 -0.00065602177 -0.00048332458 -409.70906 0 1000300 -409.70906 -409.70906 -1.4846312e-06 -1.3279624e-06 -1.2900558e-06 -1.8358753e-06 -409.70906 0 1000400 -409.70906 -409.70906 1.3258687e-08 8.1430508e-08 -9.9644119e-09 -3.1690035e-08 -409.70906 0 1000489 -409.70906 -409.70906 -2.7055544e-08 -3.6615117e-08 -2.1177549e-08 -2.3373964e-08 -409.70906 0 Loop time of 0.598811 on 1 procs for 788 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.706110574 -409.709061018 -409.709061018 Force two-norm initial, final = 0.760539 4.15197e-11 Force max component initial, final = 0.716016 3.13962e-11 Final line search alpha, max atom move = 1 3.13962e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48119 | 0.48119 | 0.48119 | 0.0 | 80.36 Neigh | 0.027675 | 0.027675 | 0.027675 | 0.0 | 4.62 Comm | 0.021512 | 0.021512 | 0.021512 | 0.0 | 3.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.15 Other | | 0.0674 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000489 -409.65426 -409.65426 186.26697 -131.57651 10.373064 680.00434 -409.65426 0 1000500 -409.65588 -409.65588 -83.589545 -108.33156 -64.207115 -78.229957 -409.65588 0 1000600 -409.65622 -409.65622 -1.2124698 1.27903 -3.5722292 -1.3442103 -409.65622 0 1000700 -409.65622 -409.65622 -0.22305861 -0.1610712 -0.62859401 0.12048939 -409.65622 0 1000800 -409.65622 -409.65622 0.14641534 0.020638649 0.010343019 0.40826435 -409.65622 0 1000900 -409.65622 -409.65622 -0.14820814 -0.31940018 0.086472419 -0.21169667 -409.65622 0 1001000 -409.65622 -409.65622 -0.017254516 -0.03029736 0.026685026 -0.048151215 -409.65622 0 1001100 -409.65622 -409.65622 -0.0039536426 -0.0018923609 -0.0057028986 -0.0042656682 -409.65622 0 1001200 -409.65622 -409.65622 -2.7918132e-05 -2.3130163e-05 -3.2556485e-05 -2.8067748e-05 -409.65622 0 1001294 -409.65622 -409.65622 -2.9765112e-07 -2.1044746e-07 -2.0776753e-07 -4.7473836e-07 -409.65622 0 Loop time of 0.642848 on 1 procs for 805 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.654262636 -409.65622066 -409.65622066 Force two-norm initial, final = 0.618992 4.81054e-10 Force max component initial, final = 0.583002 4.06986e-10 Final line search alpha, max atom move = 1 4.06986e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52277 | 0.52277 | 0.52277 | 0.0 | 81.32 Neigh | 0.025186 | 0.025186 | 0.025186 | 0.0 | 3.92 Comm | 0.022422 | 0.022422 | 0.022422 | 0.0 | 3.49 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.14 Other | | 0.07141 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001294 -409.61498 -409.61498 104.47719 -125.17617 -49.952358 488.56009 -409.61498 0 1001300 -409.61573 -409.61573 17.018403 82.330561 -10.063414 -21.211937 -409.61573 0 1001400 -409.61604 -409.61604 4.8010227 3.0547493 5.5159659 5.832353 -409.61604 0 1001500 -409.61604 -409.61604 1.6966821 2.4328295 1.4865207 1.1706961 -409.61604 0 1001600 -409.61604 -409.61604 -0.051906005 -0.4697137 -0.66061269 0.97460837 -409.61604 0 1001700 -409.61604 -409.61604 -0.10123828 -0.060283235 -0.10787544 -0.13555617 -409.61604 0 1001800 -409.61604 -409.61604 0.07225895 0.07999424 0.050127569 0.08665504 -409.61604 0 1001900 -409.61604 -409.61604 0.04451936 0.042284286 0.027159003 0.06411479 -409.61604 0 1001978 -409.61604 -409.61604 0.0095370092 0.0051463071 0.01146667 0.011998051 -409.61604 0 Loop time of 0.523843 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61497784 -409.616040416 -409.616040416 Force two-norm initial, final = 0.452205 1.52688e-05 Force max component initial, final = 0.41895 1.02878e-05 Final line search alpha, max atom move = 1 1.02878e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42166 | 0.42166 | 0.42166 | 0.0 | 80.49 Neigh | 0.023477 | 0.023477 | 0.023477 | 0.0 | 4.48 Comm | 0.019015 | 0.019015 | 0.019015 | 0.0 | 3.63 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.15 Other | | 0.05877 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001978 -409.58877 -409.58877 71.902984 -77.564185 -33.323373 326.59651 -409.58877 0 1002000 -409.58918 -409.58918 -6.6422553 -6.742677 -3.2568579 -9.9272309 -409.58918 0 1002100 -409.58923 -409.58923 2.496612 2.9087809 3.1697935 1.4112617 -409.58923 0 1002200 -409.58923 -409.58923 -0.098008806 -0.29305448 -0.028205472 0.027233531 -409.58923 0 1002300 -409.58923 -409.58923 0.12689931 0.1440622 0.1073151 0.12932062 -409.58923 0 1002346 -409.58923 -409.58923 0.018247003 0.0083833303 0.034489577 0.011868102 -409.58923 0 Loop time of 0.29334 on 1 procs for 368 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.588772805 -409.589230629 -409.589230629 Force two-norm initial, final = 0.300989 7.78445e-05 Force max component initial, final = 0.280102 2.95824e-05 Final line search alpha, max atom move = 1 2.95824e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23351 | 0.23351 | 0.23351 | 0.0 | 79.60 Neigh | 0.015547 | 0.015547 | 0.015547 | 0.0 | 5.30 Comm | 0.010788 | 0.010788 | 0.010788 | 0.0 | 3.68 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.14 Other | | 0.03301 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002346 -409.57595 -409.57595 91.124865 73.535566 0.77944187 199.05959 -409.57595 0 1002400 -409.57613 -409.57613 2.3028826 0.22452864 10.605866 -3.9217464 -409.57613 0 1002500 -409.57614 -409.57614 2.3217418 2.1250101 3.6845213 1.1556942 -409.57614 0 1002600 -409.57614 -409.57614 0.50397842 0.64512332 -0.22571481 1.0925268 -409.57614 0 1002700 -409.57614 -409.57614 -0.048236779 -0.066189047 -0.052740456 -0.025780834 -409.57614 0 1002779 -409.57614 -409.57614 -0.010892937 -0.11440509 0.038506548 0.043219731 -409.57614 0 Loop time of 0.340715 on 1 procs for 433 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.575954608 -409.576135789 -409.576135789 Force two-norm initial, final = 0.189274 0.000110417 Force max component initial, final = 0.170736 9.81312e-05 Final line search alpha, max atom move = 1 9.81312e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28732 | 0.28732 | 0.28732 | 0.0 | 84.33 Neigh | 0.0069847 | 0.0069847 | 0.0069847 | 0.0 | 2.05 Comm | 0.01069 | 0.01069 | 0.01069 | 0.0 | 3.14 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.13 Other | | 0.0352 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002779 -409.57647 -409.57647 -1.1535603 3.3718513 -2.3044464 -4.5280858 -409.57647 0 1002800 -409.57648 -409.57648 1.3679184 2.1396706 1.7638437 0.20024093 -409.57648 0 1002900 -409.57648 -409.57648 0.068041206 0.39063532 1.0929631 -1.2794748 -409.57648 0 1002966 -409.57648 -409.57648 0.0036669498 2.775849e-05 0.017780102 -0.0068070116 -409.57648 0 Loop time of 0.131825 on 1 procs for 187 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.57647257 -409.576482213 -409.576482213 Force two-norm initial, final = 0.0129967 4.30093e-05 Force max component initial, final = 0.00457094 1.52516e-05 Final line search alpha, max atom move = 1 1.52516e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11054 | 0.11054 | 0.11054 | 0.0 | 83.85 Neigh | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 1.26 Comm | 0.0045907 | 0.0045907 | 0.0045907 | 0.0 | 3.48 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.03 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.17 Other | | 0.01478 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002966 -409.59017 -409.59017 -93.048423 -68.549924 -5.3549684 -205.24038 -409.59017 0 1003000 -409.59035 -409.59035 -5.2628808 2.5735598 1.0129699 -19.375172 -409.59035 0 1003100 -409.59037 -409.59037 -0.059868831 0.75566131 -1.0041686 0.068900788 -409.59037 0 1003200 -409.59037 -409.59037 0.61810785 0.69909362 0.60447196 0.55075797 -409.59037 0 1003300 -409.59037 -409.59037 -0.040964534 -0.22268786 0.12710676 -0.027312499 -409.59037 0 1003400 -409.59037 -409.59037 -0.0069769778 -0.013084648 -0.0019183614 -0.0059279241 -409.59037 0 1003500 -409.59037 -409.59037 -0.00034101019 -7.415756e-05 -6.5127151e-05 -0.00088374587 -409.59037 0 1003600 -409.59037 -409.59037 -2.2340318e-05 -3.9321786e-05 -1.7813757e-05 -9.8854117e-06 -409.59037 0 1003700 -409.59037 -409.59037 -1.0704089e-06 -9.1083495e-07 -6.5270394e-07 -1.6476877e-06 -409.59037 0 1003800 -409.59037 -409.59037 9.9883167e-10 2.4499042e-09 2.9054538e-10 2.5604544e-10 -409.59037 0 1003858 -409.59037 -409.59037 1.8070581e-09 2.5611583e-09 1.7926053e-09 1.0674109e-09 -409.59037 0 Loop time of 0.584151 on 1 procs for 892 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.59017109 -409.590366299 -409.590366299 Force two-norm initial, final = 0.193108 3.39355e-12 Force max component initial, final = 0.176053 2.19681e-12 Final line search alpha, max atom move = 1 2.19681e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48852 | 0.48852 | 0.48852 | 0.0 | 83.63 Neigh | 0.012516 | 0.012516 | 0.012516 | 0.0 | 2.14 Comm | 0.019961 | 0.019961 | 0.019961 | 0.0 | 3.42 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.15 Other | | 0.06215 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003858 -409.6174 -409.6174 -72.839357 80.424747 26.55024 -325.49306 -409.6174 0 1003900 -409.61783 -409.61783 17.58583 66.037016 -5.7332743 -7.546252 -409.61783 0 1004000 -409.61787 -409.61787 1.3564654 1.7552573 0.87061801 1.4435208 -409.61787 0 1004100 -409.61788 -409.61788 -0.0071301878 0.16534595 0.046162823 -0.23289934 -409.61788 0 1004200 -409.61788 -409.61788 0.25754235 0.20512847 0.30984494 0.25765364 -409.61788 0 1004300 -409.61788 -409.61788 0.0012801651 0.0048957167 0.0020099853 -0.0030652067 -409.61788 0 1004400 -409.61788 -409.61788 0.00077448596 0.0026442403 -0.00023512967 -8.5652747e-05 -409.61788 0 1004500 -409.61788 -409.61788 3.7689305e-05 3.6699631e-05 3.5240546e-05 4.1127737e-05 -409.61788 0 1004520 -409.61788 -409.61788 1.5251245e-05 2.5882491e-05 2.8459454e-06 1.70253e-05 -409.61788 0 Loop time of 0.422492 on 1 procs for 662 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.617403072 -409.617875406 -409.617875406 Force two-norm initial, final = 0.300006 2.73401e-08 Force max component initial, final = 0.279178 2.21966e-08 Final line search alpha, max atom move = 1 2.21966e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33904 | 0.33904 | 0.33904 | 0.0 | 80.25 Neigh | 0.02546 | 0.02546 | 0.02546 | 0.0 | 6.03 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.57 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.14 Other | | 0.04221 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004520 -409.65763 -409.65763 -116.62995 113.27806 20.170624 -483.33854 -409.65763 0 1004600 -409.65869 -409.65869 4.3560447 15.602434 -0.79203357 -1.742266 -409.65869 0 1004700 -409.6587 -409.6587 4.2775665 2.9423488 1.5880751 8.3022756 -409.6587 0 1004800 -409.6587 -409.6587 1.1990039 0.89219858 0.28826061 2.4165526 -409.6587 0 1004900 -409.6587 -409.6587 0.016075984 0.017622552 0.011773299 0.0188321 -409.6587 0 1005000 -409.6587 -409.6587 -0.00098375389 0.003719975 -0.0066127564 -5.8480314e-05 -409.6587 0 1005100 -409.6587 -409.6587 -0.0061369319 -0.0062624961 -0.0077914685 -0.0043568311 -409.6587 0 1005200 -409.6587 -409.6587 -0.001339071 -0.001454937 -0.0012270412 -0.0013352348 -409.6587 0 1005300 -409.6587 -409.6587 -3.1951547e-07 2.8187741e-06 9.3697206e-06 -1.3147041e-05 -409.6587 0 1005400 -409.6587 -409.6587 -3.1541418e-09 -1.6817773e-08 5.0766127e-09 2.2787349e-09 -409.6587 0 1005431 -409.6587 -409.6587 1.576555e-10 1.2410521e-10 -3.4716606e-10 6.9602736e-10 -409.6587 0 Loop time of 0.557029 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657630184 -409.658698662 -409.658698662 Force two-norm initial, final = 0.443579 3.3885e-12 Force max component initial, final = 0.414527 8.49737e-13 Final line search alpha, max atom move = 1 8.49737e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4601 | 0.4601 | 0.4601 | 0.0 | 82.60 Neigh | 0.01937 | 0.01937 | 0.01937 | 0.0 | 3.48 Comm | 0.019398 | 0.019398 | 0.019398 | 0.0 | 3.48 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.14 Other | | 0.05721 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005431 -409.71016 -409.71016 -177.73763 126.36262 -14.677276 -644.89823 -409.71016 0 1005500 -409.71204 -409.71204 51.33639 67.538706 74.710858 11.759607 -409.71204 0 1005600 -409.71207 -409.71207 -0.44682708 -0.37135497 -1.1785574 0.20943115 -409.71207 0 1005700 -409.71207 -409.71207 -0.80265279 -0.37856022 -0.4475564 -1.5818418 -409.71207 0 1005800 -409.71207 -409.71207 -0.11720573 0.23324417 -0.053299582 -0.53156178 -409.71207 0 1005900 -409.71207 -409.71207 -0.01167533 -0.025581128 -0.0032821138 -0.006162749 -409.71207 0 1006000 -409.71207 -409.71207 -0.00061222461 -0.00065578057 -0.00053673221 -0.00064416104 -409.71207 0 1006100 -409.71207 -409.71207 -8.942529e-07 -1.0777687e-06 -7.2667345e-07 -8.783165e-07 -409.71207 0 1006200 -409.71207 -409.71207 -3.9461364e-09 1.3323353e-08 1.3088261e-08 -3.8250023e-08 -409.71207 0 1006218 -409.71207 -409.71207 7.8625318e-10 -1.2418758e-09 -5.6028921e-09 9.2035274e-09 -409.71207 0 Loop time of 0.558036 on 1 procs for 787 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710160867 -409.712074801 -409.712074801 Force two-norm initial, final = 0.587197 1.32894e-11 Force max component initial, final = 0.553009 7.89275e-12 Final line search alpha, max atom move = 1 7.89275e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46847 | 0.46847 | 0.46847 | 0.0 | 83.95 Neigh | 0.017484 | 0.017484 | 0.017484 | 0.0 | 3.13 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 3.22 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.13 Other | | 0.05327 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006218 -409.77448 -409.77448 -213.01975 150.41168 -10.948231 -778.52269 -409.77448 0 1006300 -409.7773 -409.7773 6.9791741 4.5826305 5.7916445 10.563247 -409.7773 0 1006400 -409.77732 -409.77732 1.0124596 0.42382552 2.0391445 0.5744088 -409.77732 0 1006500 -409.77732 -409.77732 0.063418026 0.20087862 0.18018771 -0.19081226 -409.77732 0 1006580 -409.77732 -409.77732 -0.0010290763 0.00058235881 0.0017240334 -0.005393621 -409.77732 0 Loop time of 0.277199 on 1 procs for 362 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.774482822 -409.777318862 -409.777318862 Force two-norm initial, final = 0.708675 1.46506e-05 Force max component initial, final = 0.667459 4.62465e-06 Final line search alpha, max atom move = 1 4.62465e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21578 | 0.21578 | 0.21578 | 0.0 | 77.84 Neigh | 0.018979 | 0.018979 | 0.018979 | 0.0 | 6.85 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 6.82 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.11 Other | | 0.02318 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006580 -409.84976 -409.84976 -269.6093 159.02936 -56.719319 -911.13795 -409.84976 0 1006600 -409.85324 -409.85324 42.713469 43.540502 -20.069097 104.669 -409.85324 0 1006700 -409.85369 -409.85369 -2.23418 -6.1272189 2.0105224 -2.5858435 -409.85369 0 1006800 -409.85371 -409.85371 1.0559188 1.9419875 0.24076678 0.98500227 -409.85371 0 1006900 -409.85373 -409.85373 -0.85733082 -1.5032397 0.50792909 -1.5766819 -409.85373 0 1007000 -409.85373 -409.85373 -0.38993215 1.5966849 -0.57918452 -2.1872968 -409.85373 0 1007100 -409.85373 -409.85373 0.49718751 0.59169291 0.29659723 0.60327238 -409.85373 0 1007200 -409.85373 -409.85373 0.32938265 0.63550528 0.67560001 -0.32295735 -409.85373 0 1007300 -409.85373 -409.85373 0.39590979 0.51574042 0.04655927 0.62542969 -409.85373 0 1007400 -409.85373 -409.85373 0.071360603 0.13250776 0.0055474375 0.076026616 -409.85373 0 1007500 -409.85373 -409.85373 0.065290071 0.15791069 0.065658476 -0.027698954 -409.85373 0 1007600 -409.85373 -409.85373 0.047707286 0.10160353 0.048978079 -0.0074597465 -409.85373 0 1007700 -409.85373 -409.85373 0.0017656393 0.0019491982 0.002212713 0.0011350067 -409.85373 0 1007787 -409.85373 -409.85373 -3.3015442e-06 -2.8779422e-06 -4.1532938e-06 -2.8733965e-06 -409.85373 0 Loop time of 0.763091 on 1 procs for 1207 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.84975979 -409.853729625 -409.853729625 Force two-norm initial, final = 0.828717 7.70172e-09 Force max component initial, final = 0.78097 3.55898e-09 Final line search alpha, max atom move = 1 3.55898e-09 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61674 | 0.61674 | 0.61674 | 0.0 | 80.82 Neigh | 0.041628 | 0.041628 | 0.041628 | 0.0 | 5.46 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 3.54 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.14 Other | | 0.07639 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007787 -409.93683 -409.93683 -325.25572 123.18873 -59.506244 -1039.4497 -409.93683 0 1007800 -409.94111 -409.94111 -43.291578 44.693754 -117.53885 -57.029639 -409.94111 0 1007900 -409.9421 -409.9421 -3.4237987 17.014064 -26.482965 -0.80249538 -409.9421 0 1008000 -409.94211 -409.94211 -0.33134922 0.58495837 -1.6396362 0.060630205 -409.94211 0 1008100 -409.94212 -409.94212 -0.75613718 -1.4719776 -0.31100931 -0.48542465 -409.94212 0 1008200 -409.94212 -409.94212 -0.057089615 -0.40091372 -0.027518148 0.25716303 -409.94212 0 1008300 -409.94212 -409.94212 0.041636066 0.056650502 0.12490041 -0.056642715 -409.94212 0 1008400 -409.94212 -409.94212 0.08160267 0.22353348 0.21124244 -0.18996791 -409.94212 0 1008500 -409.94212 -409.94212 0.16372708 0.19253686 0.016384216 0.28226017 -409.94212 0 1008600 -409.94212 -409.94212 0.0036009182 0.01047058 -0.0016103789 0.0019425537 -409.94212 0 1008686 -409.94212 -409.94212 5.1333277e-06 -0.00014242422 9.2811081e-05 6.5013126e-05 -409.94212 0 Loop time of 0.557993 on 1 procs for 899 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936827944 -409.942115801 -409.942115801 Force two-norm initial, final = 0.93805 1.58048e-07 Force max component initial, final = 0.890667 1.2197e-07 Final line search alpha, max atom move = 1 1.2197e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4545 | 0.4545 | 0.4545 | 0.0 | 81.45 Neigh | 0.02737 | 0.02737 | 0.02737 | 0.0 | 4.91 Comm | 0.01955 | 0.01955 | 0.01955 | 0.0 | 3.50 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.14 Other | | 0.05564 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008686 -410.03479 -410.03479 -316.69364 132.25041 3.2547972 -1085.5861 -410.03479 0 1008700 -410.03963 -410.03963 54.044917 98.183438 23.555684 40.395628 -410.03963 0 1008800 -410.04059 -410.04059 4.0212676 1.4071341 6.8471869 3.8094818 -410.04059 0 1008900 -410.0406 -410.0406 -0.10022304 0.67735296 1.07862 -2.0566421 -410.0406 0 1009000 -410.0406 -410.0406 0.0227781 0.0087109929 0.035587957 0.024035351 -410.0406 0 1009100 -410.0406 -410.0406 0.00028646196 0.0003100246 0.00024905782 0.00030030347 -410.0406 0 1009200 -410.0406 -410.0406 3.5907302e-07 1.5760802e-06 2.0558396e-06 -2.5547007e-06 -410.0406 0 1009300 -410.0406 -410.0406 -1.3783191e-08 -2.4257478e-08 1.7268912e-08 -3.4361008e-08 -410.0406 0 1009310 -410.0406 -410.0406 -5.4838481e-08 -6.7270515e-08 2.7502745e-08 -1.2474767e-07 -410.0406 0 Loop time of 0.402324 on 1 procs for 624 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034792977 -410.040600662 -410.040600662 Force two-norm initial, final = 0.979946 1.25158e-10 Force max component initial, final = 0.929855 1.06871e-10 Final line search alpha, max atom move = 1 1.06871e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32412 | 0.32412 | 0.32412 | 0.0 | 80.56 Neigh | 0.023003 | 0.023003 | 0.023003 | 0.0 | 5.72 Comm | 0.014266 | 0.014266 | 0.014266 | 0.0 | 3.55 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.04 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.14 Other | | 0.04024 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009310 -410.13722 -410.13722 -308.78132 142.64466 42.019719 -1111.0083 -410.13722 0 1009400 -410.14329 -410.14329 -28.52785 -16.299343 6.2870021 -75.571209 -410.14329 0 1009500 -410.14335 -410.14335 -1.1589131 -2.7539904 2.2096146 -2.9323634 -410.14335 0 1009600 -410.14335 -410.14335 0.41264925 0.37194761 0.20295918 0.66304096 -410.14335 0 1009700 -410.14335 -410.14335 -0.04930789 -0.10882706 -0.23217712 0.19308051 -410.14335 0 1009800 -410.14335 -410.14335 -0.030721582 -0.052334844 -0.060031558 0.020201657 -410.14335 0 1009900 -410.14335 -410.14335 0.053872894 0.057675782 0.067009829 0.036933069 -410.14335 0 1010000 -410.14335 -410.14335 -0.0011831871 0.0076043894 -0.010739864 -0.00041408658 -410.14335 0 1010100 -410.14335 -410.14335 4.2163154e-06 3.6385211e-06 3.5382208e-06 5.4722045e-06 -410.14335 0 1010200 -410.14335 -410.14335 -2.736563e-08 -3.496314e-08 -4.6958498e-09 -4.2437901e-08 -410.14335 0 1010300 -410.14335 -410.14335 -3.5256425e-09 -2.5478488e-09 5.7215828e-10 -8.601237e-09 -410.14335 0 1010358 -410.14335 -410.14335 3.2962126e-09 3.1618505e-09 2.9861111e-09 3.7406761e-09 -410.14335 0 Loop time of 0.678268 on 1 procs for 1048 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.137215608 -410.143349379 -410.143349379 Force two-norm initial, final = 1.00417 5.10651e-12 Force max component initial, final = 0.951326 3.20377e-12 Final line search alpha, max atom move = 1 3.20377e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55086 | 0.55086 | 0.55086 | 0.0 | 81.22 Neigh | 0.033839 | 0.033839 | 0.033839 | 0.0 | 4.99 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 3.47 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.14 Other | | 0.0689 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010358 -410.23924 -410.23924 -256.90977 135.7833 75.760113 -982.27272 -410.23924 0 1010400 -410.24482 -410.24482 -58.684492 -94.699119 -5.3768996 -75.977458 -410.24482 0 1010500 -410.24512 -410.24512 2.3179862 2.3301955 2.0603099 2.5634531 -410.24512 0 1010600 -410.24513 -410.24513 -1.516058 -1.2480737 -2.3958357 -0.90426469 -410.24513 0 1010700 -410.24513 -410.24513 1.1957362 -0.34420432 0.78770408 3.1437087 -410.24513 0 1010800 -410.24513 -410.24513 0.010517888 -0.012725087 0.04271854 0.00156021 -410.24513 0 1010827 -410.24513 -410.24513 -0.020522213 0.015342142 -0.073453815 -0.0034549679 -410.24513 0 Loop time of 0.337354 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239244856 -410.245128111 -410.245128111 Force two-norm initial, final = 0.897549 6.48648e-05 Force max component initial, final = 0.840838 6.28573e-05 Final line search alpha, max atom move = 1 6.28573e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25779 | 0.25779 | 0.25779 | 0.0 | 76.41 Neigh | 0.033605 | 0.033605 | 0.033605 | 0.0 | 9.96 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 3.71 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.13 Other | | 0.03291 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010827 -410.33624 -410.33624 -264.00622 39.461306 94.514244 -925.99421 -410.33624 0 1010900 -410.34101 -410.34101 -35.605481 -11.517998 -54.410565 -40.887881 -410.34101 0 1011000 -410.34105 -410.34105 1.5493586 0.52315206 3.2086941 0.91622976 -410.34105 0 1011100 -410.34105 -410.34105 1.7313843 2.1118028 2.883646 0.19870401 -410.34105 0 1011200 -410.34105 -410.34105 -0.42520914 -0.39138479 -0.21353455 -0.67070808 -410.34105 0 1011300 -410.34105 -410.34105 -1.506185e-05 0.0015915671 0.0039621022 -0.0055988549 -410.34105 0 1011400 -410.34105 -410.34105 -1.3500177e-06 2.0510015e-06 -2.6359587e-06 -3.4650959e-06 -410.34105 0 1011430 -410.34105 -410.34105 2.1207566e-07 -1.0608512e-06 -2.9753838e-06 4.6724619e-06 -410.34105 0 Loop time of 0.657566 on 1 procs for 603 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336240218 -410.341053417 -410.341053417 Force two-norm initial, final = 0.841635 4.91705e-09 Force max component initial, final = 0.792426 3.99939e-09 Final line search alpha, max atom move = 1 3.99939e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49835 | 0.49835 | 0.49835 | 0.0 | 75.79 Neigh | 0.027937 | 0.027937 | 0.027937 | 0.0 | 4.25 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 2.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.10 Other | | 0.1158 | | | 17.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011430 -410.42028 -410.42028 -198.15737 -4.6310186 159.79286 -749.63397 -410.42028 0 1011500 -410.42362 -410.42362 16.481018 -4.478495 72.357765 -18.436215 -410.42362 0 1011600 -410.4237 -410.4237 1.3922418 1.5230425 0.97534086 1.6783422 -410.4237 0 1011700 -410.4237 -410.4237 0.20136109 0.29759658 -0.024727653 0.33121434 -410.4237 0 1011800 -410.4237 -410.4237 0.0011582989 0.0044632548 -0.0022371335 0.0012487755 -410.4237 0 1011900 -410.4237 -410.4237 0.0015159496 0.012508759 0.0085872091 -0.016548119 -410.4237 0 1011909 -410.4237 -410.4237 0.00041177008 0.00026236263 0.00073340589 0.00023954172 -410.4237 0 Loop time of 0.314505 on 1 procs for 479 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42028051 -410.423704495 -410.423704495 Force two-norm initial, final = 0.693537 1.83662e-06 Force max component initial, final = 0.641355 6.27258e-07 Final line search alpha, max atom move = 1 6.27258e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24821 | 0.24821 | 0.24821 | 0.0 | 78.92 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 7.54 Comm | 0.011227 | 0.011227 | 0.011227 | 0.0 | 3.57 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.13 Other | | 0.03082 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011909 -410.48487 -410.48487 -134.0313 -85.441882 211.9463 -528.59831 -410.48487 0 1012000 -410.48665 -410.48665 0.58203078 -1.6171724 0.55692297 2.8063418 -410.48665 0 1012100 -410.48667 -410.48667 -0.10627174 -0.3634556 0.90237162 -0.85773122 -410.48667 0 1012200 -410.48667 -410.48667 -0.074154965 -0.16744756 -0.010131668 -0.044885664 -410.48667 0 1012300 -410.48667 -410.48667 0.00010166918 -0.0036834218 0.0069275762 -0.0029391469 -410.48667 0 1012400 -410.48667 -410.48667 4.4182415e-05 0.00013987718 8.5408418e-05 -9.2738356e-05 -410.48667 0 1012500 -410.48667 -410.48667 2.1704728e-09 3.7432198e-09 2.9400112e-09 -1.7181246e-10 -410.48667 0 1012600 -410.48667 -410.48667 -2.33262e-09 3.464669e-09 7.9380562e-10 -1.1256335e-08 -410.48667 0 1012620 -410.48667 -410.48667 -2.9971252e-09 -5.0474043e-09 -6.4042989e-10 -3.3035413e-09 -410.48667 0 Loop time of 0.489764 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484866546 -410.48667012 -410.48667012 Force two-norm initial, final = 0.520885 6.19095e-12 Force max component initial, final = 0.452152 4.31696e-12 Final line search alpha, max atom move = 1 4.31696e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39131 | 0.39131 | 0.39131 | 0.0 | 79.90 Neigh | 0.029467 | 0.029467 | 0.029467 | 0.0 | 6.02 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 3.59 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.13 Other | | 0.05063 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012620 -410.52444 -410.52444 -114.26925 -213.80331 259.44637 -388.4508 -410.52444 0 1012700 -410.52528 -410.52528 -0.48695816 -1.5756802 2.0633622 -1.9485565 -410.52528 0 1012800 -410.52529 -410.52529 1.1005948 0.49345887 -0.22427283 3.0325985 -410.52529 0 1012900 -410.52529 -410.52529 0.2262958 0.16980304 0.61269243 -0.10360807 -410.52529 0 1013000 -410.52529 -410.52529 -0.00072024916 0.38709428 -0.3196683 -0.069586729 -410.52529 0 1013100 -410.52529 -410.52529 -0.0015692898 -0.0020370458 -0.0018761926 -0.00079463099 -410.52529 0 1013133 -410.52529 -410.52529 -0.00019344884 -0.00052932022 -0.00032391949 0.0002728932 -410.52529 0 Loop time of 0.348914 on 1 procs for 513 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524441641 -410.525290284 -410.525290284 Force two-norm initial, final = 0.452828 7.073e-07 Force max component initial, final = 0.332236 4.52735e-07 Final line search alpha, max atom move = 1 4.52735e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28813 | 0.28813 | 0.28813 | 0.0 | 82.58 Neigh | 0.013353 | 0.013353 | 0.013353 | 0.0 | 3.83 Comm | 0.011733 | 0.011733 | 0.011733 | 0.0 | 3.36 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.14 Other | | 0.03511 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013133 -410.53838 -410.53838 -40.424074 -289.83784 298.95343 -130.38781 -410.53838 0 1013200 -410.53855 -410.53855 -4.20873 0.62500319 -6.3893935 -6.8617997 -410.53855 0 1013300 -410.53855 -410.53855 -0.62679644 0.25140851 1.1695037 -3.3013016 -410.53855 0 1013400 -410.53855 -410.53855 2.6144897 1.3321416 2.5350526 3.976275 -410.53855 0 1013500 -410.53856 -410.53856 -0.22884507 -0.27994307 -0.28892404 -0.11766809 -410.53856 0 1013600 -410.53856 -410.53856 -0.0034477917 -0.050492889 0.009116398 0.031033116 -410.53856 0 1013690 -410.53856 -410.53856 -0.0043449806 0.00012746742 -0.0041050434 -0.0090573659 -410.53856 0 Loop time of 0.550146 on 1 procs for 557 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538379796 -410.538555155 -410.538555155 Force two-norm initial, final = 0.375417 1.86104e-05 Force max component initial, final = 0.255667 7.74621e-06 Final line search alpha, max atom move = 1 7.74621e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43048 | 0.43048 | 0.43048 | 0.0 | 78.25 Neigh | 0.006176 | 0.006176 | 0.006176 | 0.0 | 1.12 Comm | 0.011509 | 0.011509 | 0.011509 | 0.0 | 2.09 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.09 Other | | 0.1014 | | | 18.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013690 -410.52891 -410.52891 27.318796 -343.91398 322.76754 103.10283 -410.52891 0 1013700 -410.52905 -410.52905 -26.251728 -81.188689 -12.217451 14.650956 -410.52905 0 1013800 -410.52906 -410.52906 -0.7250812 -1.6681088 -0.46489228 -0.042242538 -410.52906 0 1013900 -410.52906 -410.52906 -0.47019762 -0.19460669 -0.10154015 -1.114446 -410.52906 0 1014000 -410.52906 -410.52906 -0.10568259 -0.1710537 -0.31111537 0.16512129 -410.52906 0 1014100 -410.52906 -410.52906 -9.0159515e-05 0.0106449 0.017977754 -0.028893132 -410.52906 0 1014200 -410.52906 -410.52906 -1.9645115e-05 0.00010035526 -0.00025894092 9.9650312e-05 -410.52906 0 1014300 -410.52906 -410.52906 6.2957888e-06 5.802614e-07 1.5159446e-05 3.1476589e-06 -410.52906 0 1014337 -410.52906 -410.52906 -4.5193445e-07 1.2518094e-06 7.5715383e-07 -3.3647666e-06 -410.52906 0 Loop time of 0.743568 on 1 procs for 647 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.528909313 -410.529064691 -410.529064691 Force two-norm initial, final = 0.414251 3.54033e-09 Force max component initial, final = 0.294109 2.87739e-09 Final line search alpha, max atom move = 1 2.87739e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59742 | 0.59742 | 0.59742 | 0.0 | 80.35 Neigh | 0.020564 | 0.020564 | 0.020564 | 0.0 | 2.77 Comm | 0.028934 | 0.028934 | 0.028934 | 0.0 | 3.89 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.09577 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014337 -410.50154 -410.50154 81.105346 -370.00567 327.65816 285.66355 -410.50154 0 1014400 -410.50204 -410.50204 12.135196 2.4046172 15.56574 18.435229 -410.50204 0 1014500 -410.50205 -410.50205 0.078143968 0.018773252 0.09631783 0.11934082 -410.50205 0 1014600 -410.50205 -410.50205 0.042782645 0.052729691 0.069754669 0.0058635737 -410.50205 0 1014700 -410.50205 -410.50205 0.00048771129 0.00063854591 0.00063332294 0.00019126502 -410.50205 0 1014800 -410.50205 -410.50205 1.0195583e-09 -2.5655982e-09 6.5781353e-09 -9.5386232e-10 -410.50205 0 1014813 -410.50205 -410.50205 -2.2536263e-09 -4.0465723e-09 -7.5548446e-10 -1.9588221e-09 -410.50205 0 Loop time of 0.367139 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501542775 -410.502050338 -410.502050338 Force two-norm initial, final = 0.494856 7.44768e-12 Force max component initial, final = 0.316429 3.46199e-12 Final line search alpha, max atom move = 1 3.46199e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30007 | 0.30007 | 0.30007 | 0.0 | 81.73 Neigh | 0.012576 | 0.012576 | 0.012576 | 0.0 | 3.43 Comm | 0.012973 | 0.012973 | 0.012973 | 0.0 | 3.53 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.14 Other | | 0.0409 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014813 -410.46305 -410.46305 116.59004 -367.52318 313.91683 403.37648 -410.46305 0 1014900 -410.46393 -410.46393 3.2953015 2.1309232 3.2322653 4.5227161 -410.46393 0 1015000 -410.46394 -410.46394 1.854758 2.8728047 0.37646689 2.3150025 -410.46394 0 1015100 -410.46394 -410.46394 0.86863728 -0.062136702 2.0048791 0.66316943 -410.46394 0 1015200 -410.46394 -410.46394 0.10766372 -0.14995114 0.34682097 0.12612132 -410.46394 0 1015300 -410.46394 -410.46394 -0.0024691206 0.0028733077 -0.012541431 0.0022607612 -410.46394 0 1015400 -410.46394 -410.46394 -0.00184378 0.00076916459 -0.0011463381 -0.0051541664 -410.46394 0 1015500 -410.46394 -410.46394 -0.00067694987 -0.00064075332 6.0290476e-06 -0.0013961253 -410.46394 0 1015600 -410.46394 -410.46394 9.5037249e-08 1.3065937e-07 1.0848597e-07 4.5966406e-08 -410.46394 0 1015700 -410.46394 -410.46394 -3.1353117e-09 3.4326697e-10 -8.9623968e-09 -7.8680524e-10 -410.46394 0 1015775 -410.46394 -410.46394 -3.87448e-10 -8.165459e-09 2.7076335e-09 4.2954815e-09 -410.46394 0 Loop time of 1.19897 on 1 procs for 962 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463053533 -410.463937415 -410.463937415 Force two-norm initial, final = 0.550046 8.4833e-12 Force max component initial, final = 0.344988 6.98641e-12 Final line search alpha, max atom move = 1 6.98641e-12 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 85.94 Neigh | 0.014203 | 0.014203 | 0.014203 | 0.0 | 1.18 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 2.09 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.09 Other | | 0.128 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015775 -410.42013 -410.42013 81.30461 -348.15822 250.22844 341.84361 -410.42013 0 1015800 -410.42096 -410.42096 7.6681352 5.1063014 11.893115 6.0049888 -410.42096 0 1015900 -410.42104 -410.42104 -1.0583848 -3.1865798 1.3687711 -1.3573457 -410.42104 0 1016000 -410.42104 -410.42104 -1.0750994 -2.7059753 -0.67806775 0.15874477 -410.42104 0 1016100 -410.42104 -410.42104 -0.065068581 -0.21381597 -0.071443653 0.090053874 -410.42104 0 1016149 -410.42104 -410.42104 -0.015623459 -0.019384598 -0.02033892 -0.0071468591 -410.42104 0 Loop time of 0.272084 on 1 procs for 374 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420129572 -410.421039888 -410.421039888 Force two-norm initial, final = 0.483689 2.56985e-05 Force max component initial, final = 0.297789 1.73952e-05 Final line search alpha, max atom move = 1 1.73952e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22141 | 0.22141 | 0.22141 | 0.0 | 81.37 Neigh | 0.013659 | 0.013659 | 0.013659 | 0.0 | 5.02 Comm | 0.0092175 | 0.0092175 | 0.0092175 | 0.0 | 3.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.14 Other | | 0.02734 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016149 -410.37816 -410.37816 65.350641 -302.62443 198.74882 299.92752 -410.37816 0 1016200 -410.37895 -410.37895 -0.10061563 -3.8803099 2.6294819 0.94898109 -410.37895 0 1016300 -410.37898 -410.37898 -0.18572606 2.4926202 -3.3362922 0.28649387 -410.37898 0 1016400 -410.37898 -410.37898 1.5771213 0.71482258 2.0634783 1.9530632 -410.37898 0 1016500 -410.37898 -410.37898 -0.41918475 -0.23974608 -0.6310298 -0.38677837 -410.37898 0 1016600 -410.37898 -410.37898 -0.0053154311 -0.17435522 0.046483514 0.11192541 -410.37898 0 1016700 -410.37898 -410.37898 0.0011425985 -0.0029102005 -0.029563418 0.035901414 -410.37898 0 1016800 -410.37898 -410.37898 0.03398758 0.029171326 0.034394267 0.038397146 -410.37898 0 1016900 -410.37898 -410.37898 -0.03049918 -0.034005941 -0.047036032 -0.010455566 -410.37898 0 1017000 -410.37898 -410.37898 8.4492141e-05 5.2717735e-05 0.00011887291 8.1885773e-05 -410.37898 0 1017063 -410.37898 -410.37898 2.3139143e-07 2.6741665e-06 1.4161194e-06 -3.3961116e-06 -410.37898 0 Loop time of 0.958222 on 1 procs for 914 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378158669 -410.378978439 -410.378978439 Force two-norm initial, final = 0.417658 3.8982e-09 Force max component initial, final = 0.258869 2.9048e-09 Final line search alpha, max atom move = 1 2.9048e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78205 | 0.78205 | 0.78205 | 0.0 | 81.61 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 2.35 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 2.37 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.1299 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017063 -410.3412 -410.3412 72.524506 -239.07702 164.3961 292.25444 -410.3412 0 1017100 -410.34177 -410.34177 -10.235595 -29.667192 17.653893 -18.693485 -410.34177 0 1017200 -410.34178 -410.34178 1.5614631 2.6349254 -1.2157511 3.2652151 -410.34178 0 1017300 -410.34179 -410.34179 1.1443603 1.1732939 3.252727 -0.99293986 -410.34179 0 1017400 -410.34179 -410.34179 0.2609317 0.72486253 -0.044716645 0.10264921 -410.34179 0 1017500 -410.34179 -410.34179 0.0051976607 0.012133562 -0.0043624226 0.0078218428 -410.34179 0 1017593 -410.34179 -410.34179 -0.00099898338 -0.0011441338 -0.0013107647 -0.0005420516 -410.34179 0 Loop time of 0.554727 on 1 procs for 530 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341204183 -410.341786139 -410.341786139 Force two-norm initial, final = 0.366362 1.84939e-06 Force max component initial, final = 0.250016 1.12128e-06 Final line search alpha, max atom move = 1 1.12128e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42741 | 0.42741 | 0.42741 | 0.0 | 77.05 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 4.13 Comm | 0.03385 | 0.03385 | 0.03385 | 0.0 | 6.10 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.10 Other | | 0.06984 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017593 -410.31304 -410.31304 142.28127 -70.420678 157.03701 340.22748 -410.31304 0 1017600 -410.31341 -410.31341 34.18434 28.320372 39.385526 34.847123 -410.31341 0 1017700 -410.31358 -410.31358 0.87488742 0.78811886 0.91221819 0.9243252 -410.31358 0 1017800 -410.31358 -410.31358 0.039267506 -0.057726045 0.051279046 0.12424952 -410.31358 0 1017900 -410.31358 -410.31358 -0.00013073828 0.0027688881 0.0083880088 -0.011549112 -410.31358 0 1017938 -410.31358 -410.31358 0.027369589 0.030451512 0.01684733 0.034809926 -410.31358 0 Loop time of 0.352942 on 1 procs for 345 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313036515 -410.313576332 -410.313576332 Force two-norm initial, final = 0.338559 4.25189e-05 Force max component initial, final = 0.291072 2.97797e-05 Final line search alpha, max atom move = 1 2.97797e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27898 | 0.27898 | 0.27898 | 0.0 | 79.04 Neigh | 0.037361 | 0.037361 | 0.037361 | 0.0 | 10.59 Comm | 0.0090771 | 0.0090771 | 0.0090771 | 0.0 | 2.57 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.10 Other | | 0.02711 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017938 -410.2956 -410.2956 78.557429 -51.105268 85.9745 200.80306 -410.2956 0 1018000 -410.29579 -410.29579 -0.14060403 2.8627389 1.345973 -4.6305241 -410.29579 0 1018100 -410.29579 -410.29579 0.56553544 -1.086458 1.362314 1.4207503 -410.29579 0 1018200 -410.29579 -410.29579 0.18474649 0.086259849 0.4898321 -0.021852478 -410.29579 0 1018300 -410.29579 -410.29579 -0.0063466145 -0.0068668757 -0.0070051476 -0.0051678203 -410.29579 0 1018400 -410.29579 -410.29579 4.1793164e-06 7.7956822e-07 4.0075113e-06 7.7508698e-06 -410.29579 0 1018500 -410.29579 -410.29579 6.059419e-09 1.278928e-07 5.2898421e-10 -1.1024353e-07 -410.29579 0 1018600 -410.29579 -410.29579 2.5900821e-09 5.9307099e-09 1.7344928e-09 1.0504349e-10 -410.29579 0 1018693 -410.29579 -410.29579 -4.3124906e-09 -4.5874572e-09 -8.2302569e-09 -1.1975777e-10 -410.29579 0 Loop time of 0.888707 on 1 procs for 755 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295599249 -410.295791739 -410.295791739 Force two-norm initial, final = 0.199479 8.17439e-12 Force max component initial, final = 0.171811 7.04227e-12 Final line search alpha, max atom move = 1 7.04227e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73596 | 0.73596 | 0.73596 | 0.0 | 82.81 Neigh | 0.010192 | 0.010192 | 0.010192 | 0.0 | 1.15 Comm | 0.034016 | 0.034016 | 0.034016 | 0.0 | 3.83 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.1076 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018693 -410.28951 -410.28951 42.455259 15.377416 30.567417 81.420944 -410.28951 0 1018700 -410.28954 -410.28954 8.5183322 8.8640318 8.2770279 8.4139368 -410.28954 0 1018800 -410.28955 -410.28955 0.07098017 -2.2882877 0.051809297 2.4494189 -410.28955 0 1018900 -410.28955 -410.28955 0.92861246 0.49894719 -0.64676594 2.9336561 -410.28955 0 1019000 -410.28955 -410.28955 -0.19642333 -0.12030931 -0.35369227 -0.11526839 -410.28955 0 1019100 -410.28955 -410.28955 -0.056888903 -0.042084779 -0.13606811 0.007486176 -410.28955 0 1019200 -410.28955 -410.28955 -0.00021037567 -0.00033700426 0.0003608464 -0.00065496914 -410.28955 0 1019300 -410.28955 -410.28955 2.5570857e-06 -5.154737e-06 1.4575256e-05 -1.7492617e-06 -410.28955 0 1019400 -410.28955 -410.28955 -2.3802889e-09 4.0487498e-08 3.0756822e-08 -7.8385187e-08 -410.28955 0 1019498 -410.28955 -410.28955 -5.8108749e-09 -4.6604964e-09 -6.3120493e-09 -6.4600791e-09 -410.28955 0 Loop time of 0.788416 on 1 procs for 805 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.28951214 -410.289550847 -410.289550847 Force two-norm initial, final = 0.0792737 9.62458e-12 Force max component initial, final = 0.0696698 5.52773e-12 Final line search alpha, max atom move = 1 5.52773e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68397 | 0.68397 | 0.68397 | 0.0 | 86.75 Neigh | 0.004055 | 0.004055 | 0.004055 | 0.0 | 0.51 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 2.44 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.11 Other | | 0.08009 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019498 -410.29411 -410.29411 -34.569514 -7.9676612 -30.772584 -64.968299 -410.29411 0 1019500 -410.29411 -410.29411 -8.50956 -27.135848 -14.448923 16.056091 -410.29411 0 1019600 -410.29414 -410.29414 1.1660508 1.0401527 0.94628144 1.5117182 -410.29414 0 1019700 -410.29414 -410.29414 0.0022674954 0.011816379 0.0061766228 -0.011190515 -410.29414 0 1019800 -410.29414 -410.29414 -0.0045972868 0.0025734703 -0.0085548158 -0.0078105149 -410.29414 0 1019809 -410.29414 -410.29414 -0.0036782298 -0.001762376 -0.0062597591 -0.0030125543 -410.29414 0 Loop time of 0.358308 on 1 procs for 311 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294107499 -410.294143514 -410.294143514 Force two-norm initial, final = 0.0665065 6.197e-06 Force max component initial, final = 0.0555935 5.35635e-06 Final line search alpha, max atom move = 1 5.35635e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29551 | 0.29551 | 0.29551 | 0.0 | 82.47 Neigh | 0.018857 | 0.018857 | 0.018857 | 0.0 | 5.26 Comm | 0.0075667 | 0.0075667 | 0.0075667 | 0.0 | 2.11 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.09 Other | | 0.03597 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019809 -410.31 -410.31 -69.927087 57.987849 -85.179035 -182.59008 -410.31 0 1019900 -410.31018 -410.31018 1.9878087 -2.5081416 2.2581931 6.2133746 -410.31018 0 1020000 -410.31018 -410.31018 0.27196277 -0.094421718 -0.77612791 1.6864379 -410.31018 0 1020100 -410.31018 -410.31018 -0.0028690328 -0.51434128 0.67858663 -0.17285245 -410.31018 0 1020200 -410.31018 -410.31018 0.059062614 0.11521283 0.22916646 -0.16719145 -410.31018 0 1020300 -410.31018 -410.31018 0.0016654986 0.0018655402 0.0014026136 0.0017283419 -410.31018 0 1020339 -410.31018 -410.31018 0.00065524787 0.00073086174 -0.0010328822 0.002267764 -410.31018 0 Loop time of 0.368442 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310001786 -410.310184917 -410.310184917 Force two-norm initial, final = 0.18728 2.23524e-06 Force max component initial, final = 0.156238 1.94052e-06 Final line search alpha, max atom move = 1 1.94052e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30396 | 0.30396 | 0.30396 | 0.0 | 82.50 Neigh | 0.010618 | 0.010618 | 0.010618 | 0.0 | 2.88 Comm | 0.012877 | 0.012877 | 0.012877 | 0.0 | 3.50 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.14 Other | | 0.04035 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020339 -410.33604 -410.33604 -123.24627 76.493586 -147.78753 -298.44487 -410.33604 0 1020400 -410.33651 -410.33651 -4.4929364 -2.6074927 -4.3110235 -6.5602931 -410.33651 0 1020500 -410.33651 -410.33651 2.2212227 1.8965568 1.7244675 3.0426439 -410.33651 0 1020600 -410.33652 -410.33652 3.4947569 1.6942746 4.8375347 3.9524614 -410.33652 0 1020700 -410.33652 -410.33652 9.1321865 9.7314203 20.272771 -2.6076318 -410.33652 0 1020800 -410.33652 -410.33652 1.2854792 0.95666137 1.8370098 1.0627666 -410.33652 0 1020900 -410.33652 -410.33652 0.010944368 0.028395184 -0.013714031 0.01815195 -410.33652 0 1021000 -410.33652 -410.33652 0.016782433 0.02479904 0.0028674735 0.022680786 -410.33652 0 1021089 -410.33652 -410.33652 9.9719336e-06 7.5962958e-05 6.1878301e-05 -0.00010792546 -410.33652 0 Loop time of 0.778468 on 1 procs for 750 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33603643 -410.33651758 -410.33651758 Force two-norm initial, final = 0.304901 1.76316e-07 Force max component initial, final = 0.255358 9.23471e-08 Final line search alpha, max atom move = 1 9.23471e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62087 | 0.62087 | 0.62087 | 0.0 | 79.76 Neigh | 0.034365 | 0.034365 | 0.034365 | 0.0 | 4.41 Comm | 0.034147 | 0.034147 | 0.034147 | 0.0 | 4.39 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.10 Other | | 0.08819 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021089 -410.37047 -410.37047 -103.73389 228.38499 -186.00074 -353.58593 -410.37047 0 1021100 -410.37105 -410.37105 -226.72342 -170.25498 -266.22397 -243.6913 -410.37105 0 1021200 -410.37117 -410.37117 -1.3197168 -1.1715042 -0.54979833 -2.2378478 -410.37117 0 1021300 -410.37117 -410.37117 -0.29571726 0.13874175 -0.54501076 -0.48088276 -410.37117 0 1021400 -410.37117 -410.37117 -0.073408791 0.099663836 -0.10142956 -0.21846065 -410.37117 0 1021500 -410.37117 -410.37117 0.02792542 0.029291316 0.023020597 0.031464348 -410.37117 0 1021600 -410.37117 -410.37117 0.0033461271 0.0047174766 0.0024119467 0.0029089581 -410.37117 0 1021698 -410.37117 -410.37117 1.9809629e-06 8.2299081e-07 -1.0927284e-05 1.6047182e-05 -410.37117 0 Loop time of 0.565403 on 1 procs for 609 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370467771 -410.371165661 -410.371165661 Force two-norm initial, final = 0.406831 1.74696e-08 Force max component initial, final = 0.302509 1.37303e-08 Final line search alpha, max atom move = 1 1.37303e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43695 | 0.43695 | 0.43695 | 0.0 | 77.28 Neigh | 0.049787 | 0.049787 | 0.049787 | 0.0 | 8.81 Comm | 0.015809 | 0.015809 | 0.015809 | 0.0 | 2.80 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.12 Other | | 0.06205 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021698 -410.40923 -410.40923 -114.62957 284.35958 -230.74144 -397.50684 -410.40923 0 1021700 -410.40934 -410.40934 -48.519016 -74.939372 -74.88095 4.2632724 -410.40934 0 1021800 -410.41013 -410.41013 -6.69407 -12.766807 -5.3696148 -1.9457877 -410.41013 0 1021900 -410.41014 -410.41014 0.050548439 0.52452734 0.5274134 -0.90029542 -410.41014 0 1022000 -410.41014 -410.41014 0.0017230191 0.013498969 0.011482498 -0.01981241 -410.41014 0 1022100 -410.41014 -410.41014 0.0045827812 0.0066911784 0.0023497062 0.0047074589 -410.41014 0 1022200 -410.41014 -410.41014 4.7619534e-07 1.2854859e-06 2.8578539e-06 -2.7147538e-06 -410.41014 0 1022300 -410.41014 -410.41014 1.4104307e-08 -3.0053253e-08 2.6006421e-08 4.6359753e-08 -410.41014 0 1022319 -410.41014 -410.41014 -2.5150536e-09 -2.8253322e-09 -2.4316018e-09 -2.2882269e-09 -410.41014 0 Loop time of 0.727503 on 1 procs for 621 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409234393 -410.410137534 -410.410137534 Force two-norm initial, final = 0.476609 5.37076e-12 Force max component initial, final = 0.340055 2.41618e-12 Final line search alpha, max atom move = 1 2.41618e-12 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60906 | 0.60906 | 0.60906 | 0.0 | 83.72 Neigh | 0.019817 | 0.019817 | 0.019817 | 0.0 | 2.72 Comm | 0.016889 | 0.016889 | 0.016889 | 0.0 | 2.32 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.012912 | 0.012912 | 0.012912 | 0.0 | 1.77 Other | | 0.06868 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022319 -410.44842 -410.44842 -162.68477 292.90195 -275.24558 -505.71067 -410.44842 0 1022400 -410.44957 -410.44957 -0.21246476 -0.5018976 -0.74298257 0.60748588 -410.44957 0 1022500 -410.44959 -410.44959 0.16635557 0.28846799 0.029503408 0.18109532 -410.44959 0 1022600 -410.44959 -410.44959 0.012313495 0.01702321 0.01071073 0.0092065447 -410.44959 0 1022700 -410.44959 -410.44959 -0.00013497097 -2.0136269e-05 -0.00013272366 -0.00025205298 -410.44959 0 1022800 -410.44959 -410.44959 1.3387763e-09 9.547164e-09 -3.2401857e-08 2.6871022e-08 -410.44959 0 1022891 -410.44959 -410.44959 4.4893358e-09 3.7849306e-09 4.7569626e-10 9.2073804e-09 -410.44959 0 Loop time of 0.857164 on 1 procs for 572 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.448417192 -410.449590145 -410.449590145 Force two-norm initial, final = 0.566577 1.05235e-11 Force max component initial, final = 0.43258 7.87687e-12 Final line search alpha, max atom move = 1 7.87687e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71642 | 0.71642 | 0.71642 | 0.0 | 83.58 Neigh | 0.049678 | 0.049678 | 0.049678 | 0.0 | 5.80 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 1.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.0745 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022891 -410.4841 -410.4841 -109.00778 341.81924 -293.26984 -375.57273 -410.4841 0 1022900 -410.48474 -410.48474 62.740328 122.92648 11.890711 53.403787 -410.48474 0 1023000 -410.48497 -410.48497 -0.1044594 3.3431506 6.1006114 -9.7571402 -410.48497 0 1023100 -410.48498 -410.48498 1.25349 0.49027104 -0.082385889 3.352585 -410.48498 0 1023200 -410.48498 -410.48498 0.006181184 -0.07767387 0.048763298 0.047454124 -410.48498 0 1023300 -410.48498 -410.48498 0.00031743765 -0.00065837548 -6.3937394e-05 0.0016746258 -410.48498 0 1023400 -410.48498 -410.48498 -5.3079093e-05 -4.248429e-05 -0.00010291091 -1.3842076e-05 -410.48498 0 1023445 -410.48498 -410.48498 -1.6687289e-06 9.1798467e-06 -1.3922329e-05 -2.6370452e-07 -410.48498 0 Loop time of 0.784706 on 1 procs for 554 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484100139 -410.484977599 -410.484977599 Force two-norm initial, final = 0.513161 1.44534e-08 Force max component initial, final = 0.321221 1.19091e-08 Final line search alpha, max atom move = 1 1.19091e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64809 | 0.64809 | 0.64809 | 0.0 | 82.59 Neigh | 0.043131 | 0.043131 | 0.043131 | 0.0 | 5.50 Comm | 0.026128 | 0.026128 | 0.026128 | 0.0 | 3.33 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.07 Other | | 0.06668 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023445 -410.50971 -410.50971 -29.048415 380.09131 -302.65327 -164.58328 -410.50971 0 1023500 -410.51005 -410.51005 -0.9004923 2.8439645 -2.6897617 -2.8556797 -410.51005 0 1023600 -410.51005 -410.51005 -0.42404068 -0.36017982 -0.53896441 -0.37297782 -410.51005 0 1023700 -410.51005 -410.51005 -0.24175945 -0.57685567 0.043200255 -0.19162294 -410.51005 0 1023800 -410.51005 -410.51005 0.00078866977 0.00062326455 0.00074844418 0.00099430057 -410.51005 0 1023900 -410.51005 -410.51005 6.5653273e-05 5.6408233e-05 6.5213171e-05 7.5338416e-05 -410.51005 0 1024000 -410.51005 -410.51005 2.8762429e-09 -2.204479e-08 2.0270882e-08 1.0402637e-08 -410.51005 0 1024027 -410.51005 -410.51005 5.2691656e-09 7.4286254e-09 3.4239758e-09 4.9548957e-09 -410.51005 0 Loop time of 0.733532 on 1 procs for 582 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.509708606 -410.510050435 -410.510050435 Force two-norm initial, final = 0.443965 8.77604e-12 Force max component initial, final = 0.32506 6.35083e-12 Final line search alpha, max atom move = 1 6.35083e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58135 | 0.58135 | 0.58135 | 0.0 | 79.25 Neigh | 0.024775 | 0.024775 | 0.024775 | 0.0 | 3.38 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 3.21 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.08 Other | | 0.1031 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024027 -410.51848 -410.51848 -68.115787 307.29485 -326.6554 -184.98681 -410.51848 0 1024100 -410.51866 -410.51866 7.5332311 4.3667392 7.7009919 10.531962 -410.51866 0 1024200 -410.51867 -410.51867 0.25109647 0.21589298 0.20841746 0.32897898 -410.51867 0 1024300 -410.51867 -410.51867 0.23140303 0.15985225 0.18745136 0.34690548 -410.51867 0 1024400 -410.51867 -410.51867 -0.18409306 -0.78575303 0.76543727 -0.53196344 -410.51867 0 1024486 -410.51867 -410.51867 0.0019722411 -0.0011051758 0.0035947312 0.003427168 -410.51867 0 Loop time of 0.311116 on 1 procs for 459 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518481329 -410.518666732 -410.518666732 Force two-norm initial, final = 0.416289 8.69078e-06 Force max component initial, final = 0.279354 3.07482e-06 Final line search alpha, max atom move = 1 3.07482e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25623 | 0.25623 | 0.25623 | 0.0 | 82.36 Neigh | 0.0087898 | 0.0087898 | 0.0087898 | 0.0 | 2.83 Comm | 0.010648 | 0.010648 | 0.010648 | 0.0 | 3.42 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.13 Other | | 0.03496 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024486 -410.5049 -410.5049 40.764952 291.31089 -305.91369 136.89766 -410.5049 0 1024500 -410.50515 -410.50515 22.86018 -0.36897287 30.886332 38.063181 -410.50515 0 1024600 -410.50522 -410.50522 1.2629244 -1.4780897 -0.31937338 5.5862362 -410.50522 0 1024700 -410.50523 -410.50523 0.70684877 0.050669058 -7.4847681 9.5546454 -410.50523 0 1024800 -410.50523 -410.50523 -0.0061085168 0.00026457745 0.25097169 -0.26956182 -410.50523 0 1024900 -410.50523 -410.50523 -0.13286854 -0.089170565 -0.17978683 -0.12964822 -410.50523 0 1024998 -410.50523 -410.50523 -5.2506613e-05 -7.0347962e-05 -9.6004498e-05 8.8326204e-06 -410.50523 0 Loop time of 0.513403 on 1 procs for 512 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504899017 -410.505228441 -410.505228441 Force two-norm initial, final = 0.383755 4.16138e-07 Force max component initial, final = 0.261602 9.33197e-08 Final line search alpha, max atom move = 1 9.33197e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39452 | 0.39452 | 0.39452 | 0.0 | 76.84 Neigh | 0.035457 | 0.035457 | 0.035457 | 0.0 | 6.91 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 3.29 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.06601 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024998 -410.46651 -410.46651 157.3845 243.05118 -260.92608 490.0284 -410.46651 0 1025000 -410.46663 -410.46663 -0.73963532 30.687841 37.608215 -70.514962 -410.46663 0 1025100 -410.4676 -410.4676 -1.2189368 -1.639397 0.20595596 -2.2233694 -410.4676 0 1025200 -410.4676 -410.4676 -0.17474857 -0.005221622 -0.7103157 0.1912916 -410.4676 0 1025300 -410.4676 -410.4676 0.016128159 0.05048963 -0.01799461 0.015889459 -410.4676 0 1025400 -410.4676 -410.4676 -0.0029068876 -0.0022734748 -0.0021296783 -0.0043175097 -410.4676 0 1025483 -410.4676 -410.4676 -0.00017445441 -0.00015074954 -0.00015871423 -0.00021389947 -410.4676 0 Loop time of 0.318544 on 1 procs for 485 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466511035 -410.467599617 -410.467599617 Force two-norm initial, final = 0.532983 2.6255e-07 Force max component initial, final = 0.419061 1.82899e-07 Final line search alpha, max atom move = 1 1.82899e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2654 | 0.2654 | 0.2654 | 0.0 | 83.32 Neigh | 0.010757 | 0.010757 | 0.010757 | 0.0 | 3.38 Comm | 0.010311 | 0.010311 | 0.010311 | 0.0 | 3.24 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.13 Other | | 0.03155 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025483 -410.40423 -410.40423 186.5193 122.01085 -220.79117 658.33821 -410.40423 0 1025500 -410.40621 -410.40621 -8.8288935 -23.244561 -15.528533 12.286414 -410.40621 0 1025600 -410.40648 -410.40648 -7.6341396 6.6739978 -12.140259 -17.436157 -410.40648 0 1025700 -410.40649 -410.40649 0.73110133 -0.34220876 1.816071 0.71944174 -410.40649 0 1025800 -410.40649 -410.40649 0.34998913 1.0007544 -0.29928614 0.34849913 -410.40649 0 1025900 -410.40649 -410.40649 0.16199797 0.67689348 1.0021112 -1.1930107 -410.40649 0 1026000 -410.40649 -410.40649 -0.025981969 -0.024764388 -0.024355921 -0.028825598 -410.40649 0 1026100 -410.40649 -410.40649 -1.0158088e-05 -0.00015972785 8.5405771e-05 4.384782e-05 -410.40649 0 1026200 -410.40649 -410.40649 3.7376381e-08 -1.8597622e-06 7.3195158e-07 1.2399397e-06 -410.40649 0 1026300 -410.40649 -410.40649 8.4774355e-10 -2.8500384e-09 5.1801211e-09 2.1314794e-10 -410.40649 0 1026338 -410.40649 -410.40649 6.4712023e-09 5.0552305e-09 4.5016592e-09 9.8567172e-09 -410.40649 0 Loop time of 1.15961 on 1 procs for 855 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404228751 -410.406486224 -410.406486224 Force two-norm initial, final = 0.632766 1.13942e-11 Force max component initial, final = 0.563061 8.42871e-12 Final line search alpha, max atom move = 1 8.42871e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94202 | 0.94202 | 0.94202 | 0.0 | 81.24 Neigh | 0.021187 | 0.021187 | 0.021187 | 0.0 | 1.83 Comm | 0.03325 | 0.03325 | 0.03325 | 0.0 | 2.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.08 Other | | 0.1621 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026338 -410.32129 -410.32129 253.23588 30.720256 -170.84673 899.8341 -410.32129 0 1026400 -410.32517 -410.32517 -1.6136609 1.2075667 -8.8231349 2.7745855 -410.32517 0 1026500 -410.32526 -410.32526 -3.1931841 -1.9375145 -4.1799119 -3.4621259 -410.32526 0 1026600 -410.32526 -410.32526 -0.032547391 -0.24578086 0.19656297 -0.048424289 -410.32526 0 1026700 -410.32526 -410.32526 -0.2088114 -0.37980812 0.20900971 -0.45563578 -410.32526 0 1026731 -410.32526 -410.32526 0.046470291 0.064579504 0.017707302 0.057124068 -410.32526 0 Loop time of 0.550992 on 1 procs for 393 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321291752 -410.325259351 -410.325259351 Force two-norm initial, final = 0.824712 9.42128e-05 Force max component initial, final = 0.769717 5.52582e-05 Final line search alpha, max atom move = 1 5.52582e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41565 | 0.41565 | 0.41565 | 0.0 | 75.44 Neigh | 0.050105 | 0.050105 | 0.050105 | 0.0 | 9.09 Comm | 0.026484 | 0.026484 | 0.026484 | 0.0 | 4.81 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.07 Other | | 0.05828 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026731 -410.22512 -410.22512 323.68689 -20.519156 -101.91164 1093.4915 -410.22512 0 1026800 -410.23064 -410.23064 38.150898 -1.8081606 40.784684 75.47617 -410.23064 0 1026900 -410.23071 -410.23071 -1.0087562 -1.3731302 -0.53117302 -1.1219652 -410.23071 0 1027000 -410.23071 -410.23071 -0.98803069 -1.2674222 -0.54403856 -1.1526313 -410.23071 0 1027100 -410.23071 -410.23071 -2.0371637 -4.9669419 -0.58205283 -0.56249648 -410.23071 0 1027200 -410.23071 -410.23071 -0.050397881 -0.093621462 0.012531098 -0.070103279 -410.23071 0 1027300 -410.23071 -410.23071 -0.15514422 -0.1490774 -0.073690216 -0.24266504 -410.23071 0 1027400 -410.23071 -410.23071 -0.12025005 -0.11259494 -0.097145404 -0.15100982 -410.23071 0 1027500 -410.23071 -410.23071 -0.011744033 -0.020682928 -0.0091988459 -0.0053503239 -410.23071 0 1027600 -410.23071 -410.23071 -0.0110246 0.0094440539 -0.013347557 -0.029170296 -410.23071 0 1027700 -410.23071 -410.23071 -8.3288089e-05 -0.00039127582 0.0005202157 -0.00037880415 -410.23071 0 1027800 -410.23071 -410.23071 7.7175507e-07 -9.4107504e-06 1.1372178e-05 3.5383794e-07 -410.23071 0 1027900 -410.23071 -410.23071 1.5861089e-08 -5.5734648e-08 6.7541161e-08 3.5776754e-08 -410.23071 0 1027970 -410.23071 -410.23071 1.6252219e-09 1.3647601e-09 -2.1997367e-10 3.7308793e-09 -410.23071 0 Loop time of 1.77152 on 1 procs for 1239 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.225123738 -410.230710761 -410.230710761 Force two-norm initial, final = 0.98831 3.71356e-12 Force max component initial, final = 0.935557 3.19129e-12 Final line search alpha, max atom move = 1 3.19129e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.387 | 1.387 | 1.387 | 0.0 | 78.29 Neigh | 0.075811 | 0.075811 | 0.075811 | 0.0 | 4.28 Comm | 0.050513 | 0.050513 | 0.050513 | 0.0 | 2.85 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.013553 | 0.013553 | 0.013553 | 0.0 | 0.77 Other | | 0.2444 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027970 -410.1239 -410.1239 348.07084 -90.9463 -62.879541 1198.0384 -410.1239 0 1028000 -410.12987 -410.12987 -43.240279 -25.483841 -92.191309 -12.045687 -410.12987 0 1028100 -410.13036 -410.13036 -13.029518 -16.02635 -13.926025 -9.1361784 -410.13036 0 1028200 -410.13038 -410.13038 1.1864093 4.0642115 1.5881432 -2.0931268 -410.13038 0 1028300 -410.13038 -410.13038 1.0432566 0.70200219 -0.77534206 3.2031098 -410.13038 0 1028400 -410.13038 -410.13038 0.061506475 -0.020755333 0.16140009 0.043874674 -410.13038 0 1028500 -410.13038 -410.13038 0.0020152023 0.0018628966 0.00016854455 0.0040141656 -410.13038 0 1028600 -410.13038 -410.13038 3.2674772e-06 -5.5352036e-06 1.1578401e-05 3.7592344e-06 -410.13038 0 1028700 -410.13038 -410.13038 4.1979265e-08 1.536877e-06 -1.3777211e-06 -3.3218071e-08 -410.13038 0 1028800 -410.13038 -410.13038 6.4912007e-09 6.1767184e-09 7.3941549e-09 5.9027288e-09 -410.13038 0 1028825 -410.13038 -410.13038 -5.0206758e-09 -3.9001585e-09 -5.6214554e-09 -5.5404134e-09 -410.13038 0 Loop time of 0.932144 on 1 procs for 855 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123898181 -410.130380808 -410.130380808 Force two-norm initial, final = 1.08107 1.06435e-11 Force max component initial, final = 1.02527 4.81231e-12 Final line search alpha, max atom move = 1 4.81231e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7247 | 0.7247 | 0.7247 | 0.0 | 77.75 Neigh | 0.064902 | 0.064902 | 0.064902 | 0.0 | 6.96 Comm | 0.02542 | 0.02542 | 0.02542 | 0.0 | 2.73 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.11 Other | | 0.1159 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028825 -410.02267 -410.02267 340.68997 -166.06667 -44.257718 1232.3943 -410.02267 0 1028900 -410.02961 -410.02961 -12.936494 5.4605998 -24.60647 -19.663611 -410.02961 0 1029000 -410.0297 -410.0297 1.776101 4.7059658 1.0877975 -0.46546047 -410.0297 0 1029100 -410.02971 -410.02971 0.096856015 0.047960971 0.74699307 -0.504386 -410.02971 0 1029200 -410.02971 -410.02971 -0.070500444 0.0083722966 0.27142805 -0.49130167 -410.02971 0 1029276 -410.02971 -410.02971 -0.063928032 -0.097431065 -0.10693043 0.012577395 -410.02971 0 Loop time of 0.383168 on 1 procs for 451 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.02266591 -410.029708926 -410.029708926 Force two-norm initial, final = 1.11549 0.000159493 Force max component initial, final = 1.05499 9.15659e-05 Final line search alpha, max atom move = 1 9.15659e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29379 | 0.29379 | 0.29379 | 0.0 | 76.67 Neigh | 0.032625 | 0.032625 | 0.032625 | 0.0 | 8.51 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 3.78 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.13 Other | | 0.04169 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029276 -409.92766 -409.92766 396.92864 -146.60488 25.37643 1312.0144 -409.92766 0 1029300 -409.9338 -409.9338 -194.4093 -69.816644 -372.83071 -140.58053 -409.9338 0 1029400 -409.93446 -409.93446 -3.8358178 0.92573804 -10.162389 -2.2708024 -409.93446 0 1029500 -409.93449 -409.93449 -0.32703354 -0.51594943 -0.24799392 -0.21715727 -409.93449 0 1029600 -409.93449 -409.93449 -0.065165258 -0.075088164 0.29448037 -0.41488798 -409.93449 0 1029700 -409.93449 -409.93449 -0.16992582 -0.20328903 -0.17318906 -0.13329939 -409.93449 0 1029800 -409.93449 -409.93449 -0.004452949 -0.0086903145 -0.0005280819 -0.0041404505 -409.93449 0 1029900 -409.93449 -409.93449 -0.00011385811 -0.00015933835 -8.9243915e-05 -9.2992062e-05 -409.93449 0 1030000 -409.93449 -409.93449 3.8565562e-06 -3.7139295e-06 -1.6476085e-06 1.6931207e-05 -409.93449 0 1030100 -409.93449 -409.93449 4.6891731e-09 4.424639e-09 5.598706e-09 4.0441742e-09 -409.93449 0 1030200 -409.93449 -409.93449 -6.5758888e-09 -1.1351106e-08 -2.7995879e-09 -5.5769724e-09 -409.93449 0 1030216 -409.93449 -409.93449 -2.548482e-10 5.8309121e-09 -3.7015441e-09 -2.8939126e-09 -409.93449 0 Loop time of 0.908869 on 1 procs for 940 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.927659094 -409.93448835 -409.93448835 Force two-norm initial, final = 1.17746 6.94572e-12 Force max component initial, final = 1.12351 4.99606e-12 Final line search alpha, max atom move = 1 4.99606e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71605 | 0.71605 | 0.71605 | 0.0 | 78.79 Neigh | 0.047761 | 0.047761 | 0.047761 | 0.0 | 5.26 Comm | 0.027799 | 0.027799 | 0.027799 | 0.0 | 3.06 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.12 Other | | 0.116 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 113 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030216 -409.95341 -409.95341 -38.413924 -2.9165439 101.83879 -214.16402 -409.95341 0 1030300 -409.95363 -409.95363 0.3412505 0.24583586 0.45500106 0.32291459 -409.95363 0 1030400 -409.95363 -409.95363 -0.0013433954 0.0057933555 0.00018457696 -0.010008119 -409.95363 0 1030500 -409.95363 -409.95363 -0.0035913528 -0.0026256107 -0.0026777993 -0.0054706484 -409.95363 0 1030600 -409.95363 -409.95363 -6.7305547e-08 1.1046498e-06 -9.5568071e-07 -3.5088569e-07 -409.95363 0 1030700 -409.95363 -409.95363 3.87171e-09 1.1860408e-09 -3.5890454e-09 1.4018135e-08 -409.95363 0 1030800 -409.95363 -409.95363 8.2607984e-10 1.1275559e-09 4.2756317e-10 9.2312044e-10 -409.95363 0 1030831 -409.95363 -409.95363 -1.1801611e-09 -6.5177421e-10 -1.4884272e-09 -1.4002819e-09 -409.95363 0 Loop time of 0.765735 on 1 procs for 615 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9534131 -409.953630838 -409.953630838 Force two-norm initial, final = 0.211015 2.4999e-12 Force max component initial, final = 0.18346 1.2749e-12 Final line search alpha, max atom move = 1 1.2749e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58746 | 0.58746 | 0.58746 | 0.0 | 76.72 Neigh | 0.014883 | 0.014883 | 0.014883 | 0.0 | 1.94 Comm | 0.044826 | 0.044826 | 0.044826 | 0.0 | 5.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.09 Other | | 0.1177 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030831 -409.86361 -409.86361 333.53883 -152.39591 57.232206 1095.7802 -409.86361 0 1030900 -409.86867 -409.86867 0.47352258 -35.601729 22.156646 14.865651 -409.86867 0 1031000 -409.86879 -409.86879 -3.7599257 0.73038096 -1.7048513 -10.305307 -409.86879 0 1031100 -409.86879 -409.86879 -0.45474843 -1.0249899 -0.17450132 -0.16475403 -409.86879 0 1031200 -409.86879 -409.86879 0.00019114534 0.020419871 0.0039008095 -0.023747244 -409.86879 0 1031300 -409.86879 -409.86879 0.00029766277 0.00028723543 0.00030912957 0.00029662333 -409.86879 0 1031400 -409.86879 -409.86879 5.5835584e-08 3.4829508e-07 3.8783246e-07 -5.6862078e-07 -409.86879 0 1031500 -409.86879 -409.86879 4.319178e-08 6.2149248e-08 2.2951417e-08 4.4474673e-08 -409.86879 0 1031600 -409.86879 -409.86879 -3.4196758e-09 4.2368241e-09 -1.3695251e-08 -8.0060102e-10 -409.86879 0 1031660 -409.86879 -409.86879 7.6276665e-09 6.2976989e-09 1.1554243e-08 5.0310576e-09 -409.86879 0 Loop time of 0.858858 on 1 procs for 829 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.863611872 -409.868787715 -409.868787715 Force two-norm initial, final = 0.992468 1.21144e-11 Force max component initial, final = 0.93864 9.89985e-12 Final line search alpha, max atom move = 1 9.89985e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.666 | 0.666 | 0.666 | 0.0 | 77.54 Neigh | 0.061265 | 0.061265 | 0.061265 | 0.0 | 7.13 Comm | 0.023412 | 0.023412 | 0.023412 | 0.0 | 2.73 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.11 Other | | 0.107 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031660 -409.78981 -409.78981 258.78981 -187.51451 6.9735379 956.91041 -409.78981 0 1031700 -409.79349 -409.79349 -13.078162 -85.772892 68.560746 -22.022341 -409.79349 0 1031800 -409.79372 -409.79372 0.64627291 1.9549453 -1.9559142 1.9397876 -409.79372 0 1031900 -409.79372 -409.79372 -1.3072556 -1.320853 0.60158875 -3.2025027 -409.79372 0 1032000 -409.79372 -409.79372 0.10027487 0.32518479 0.36461792 -0.38897811 -409.79372 0 1032100 -409.79372 -409.79372 -0.0013410386 -0.0021936697 0.0057765676 -0.0076060138 -409.79372 0 1032200 -409.79372 -409.79372 0.00014870883 0.00041544642 0.00031190964 -0.00028122959 -409.79372 0 1032300 -409.79372 -409.79372 3.1167757e-06 1.1992138e-05 -5.4068707e-06 2.7650598e-06 -409.79372 0 1032400 -409.79372 -409.79372 -3.4855488e-07 -5.1807405e-07 -2.1604712e-07 -3.1154348e-07 -409.79372 0 1032500 -409.79372 -409.79372 2.3768555e-09 9.408693e-09 -3.6599432e-08 3.4321305e-08 -409.79372 0 1032552 -409.79372 -409.79372 -3.2823566e-09 -5.3238403e-09 -1.1591873e-09 -3.3640422e-09 -409.79372 0 Loop time of 0.787441 on 1 procs for 892 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789812595 -409.79371978 -409.79371978 Force two-norm initial, final = 0.872296 6.3199e-12 Force max component initial, final = 0.819943 4.56376e-12 Final line search alpha, max atom move = 1 4.56376e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65464 | 0.65464 | 0.65464 | 0.0 | 83.14 Neigh | 0.02566 | 0.02566 | 0.02566 | 0.0 | 3.26 Comm | 0.025211 | 0.025211 | 0.025211 | 0.0 | 3.20 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.13 Other | | 0.08069 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032552 -409.72658 -409.72658 223.74757 -164.65599 13.378177 822.52053 -409.72658 0 1032600 -409.72937 -409.72937 21.986998 33.762813 3.6943127 28.503867 -409.72937 0 1032700 -409.72945 -409.72945 0.43641936 0.54099201 0.95713212 -0.18886605 -409.72945 0 1032800 -409.72946 -409.72946 0.56996926 0.51099116 -0.030695535 1.2296122 -409.72946 0 1032900 -409.72946 -409.72946 0.0034138239 -0.010367716 0.010438754 0.010170433 -409.72946 0 1033000 -409.72946 -409.72946 2.4447894e-06 0.00014784889 -0.000118937 -2.1577527e-05 -409.72946 0 1033100 -409.72946 -409.72946 1.1251959e-07 1.0394276e-06 -6.6313201e-07 -3.8736815e-08 -409.72946 0 1033175 -409.72946 -409.72946 -6.4766927e-09 -9.2612732e-08 4.1688072e-08 3.1494583e-08 -409.72946 0 Loop time of 0.527338 on 1 procs for 623 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726581557 -409.729456234 -409.729456234 Force two-norm initial, final = 0.75002 9.18373e-11 Force max component initial, final = 0.704972 7.94063e-11 Final line search alpha, max atom move = 1 7.94063e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40377 | 0.40377 | 0.40377 | 0.0 | 76.57 Neigh | 0.049923 | 0.049923 | 0.049923 | 0.0 | 9.47 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 3.48 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.14 Other | | 0.05441 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033175 -409.67545 -409.67545 136.04023 -171.7974 -58.274604 638.19268 -409.67545 0 1033200 -409.67709 -409.67709 -64.629852 -101.42396 38.775564 -131.24116 -409.67709 0 1033300 -409.67723 -409.67723 -0.49506016 -0.24738429 -0.7208163 -0.51697991 -409.67723 0 1033400 -409.67723 -409.67723 0.022381331 0.20675675 -0.08436522 -0.055247537 -409.67723 0 1033500 -409.67723 -409.67723 -0.27407984 -0.35785691 -0.34896173 -0.11542089 -409.67723 0 1033600 -409.67723 -409.67723 0.022221216 0.02601106 0.019401033 0.021251555 -409.67723 0 1033700 -409.67723 -409.67723 1.9103207e-07 -3.1293165e-06 4.8574049e-06 -1.1549923e-06 -409.67723 0 1033800 -409.67723 -409.67723 9.3033862e-09 -6.1707587e-08 5.5346237e-08 3.4271509e-08 -409.67723 0 1033827 -409.67723 -409.67723 1.6109883e-08 7.9526464e-09 1.3078086e-08 2.7298917e-08 -409.67723 0 Loop time of 0.694525 on 1 procs for 652 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.675448885 -409.677231534 -409.677231534 Force two-norm initial, final = 0.592015 3.10332e-11 Force max component initial, final = 0.547113 2.34007e-11 Final line search alpha, max atom move = 1 2.34007e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52873 | 0.52873 | 0.52873 | 0.0 | 76.13 Neigh | 0.039158 | 0.039158 | 0.039158 | 0.0 | 5.64 Comm | 0.0359 | 0.0359 | 0.0359 | 0.0 | 5.17 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.11 Other | | 0.08979 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033827 -409.63706 -409.63706 115.06663 -117.81004 -26.703648 489.71358 -409.63706 0 1033900 -409.63807 -409.63807 -3.7283753 -7.4348283 -4.1690011 0.41870348 -409.63807 0 1034000 -409.63808 -409.63808 -0.80122353 -1.2754745 -0.8003728 -0.32782327 -409.63808 0 1034100 -409.63808 -409.63808 -0.24662268 -0.31267254 0.098036225 -0.52523171 -409.63808 0 1034200 -409.63808 -409.63808 0.15550298 -0.1900748 0.22596532 0.43061842 -409.63808 0 1034300 -409.63808 -409.63808 -0.14165891 -0.15234499 -0.15096059 -0.12167115 -409.63808 0 1034400 -409.63808 -409.63808 -0.0048830548 -0.0012825013 -0.012107552 -0.0012591113 -409.63808 0 1034500 -409.63808 -409.63808 -1.7229845e-05 1.4572445e-05 -6.08305e-05 -5.4314786e-06 -409.63808 0 1034595 -409.63808 -409.63808 -1.7724911e-07 -1.3925818e-07 -2.0681712e-07 -1.8567203e-07 -409.63808 0 Loop time of 0.960278 on 1 procs for 768 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.637057847 -409.638078385 -409.638078385 Force two-norm initial, final = 0.450214 4.96043e-10 Force max component initial, final = 0.419899 1.77356e-10 Final line search alpha, max atom move = 1 1.77356e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7795 | 0.7795 | 0.7795 | 0.0 | 81.17 Neigh | 0.014192 | 0.014192 | 0.014192 | 0.0 | 1.48 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 3.31 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.09 Other | | 0.1339 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 35 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034595 -409.61117 -409.61117 93.167216 -61.787606 4.9049893 336.38427 -409.61117 0 1034600 -409.6115 -409.6115 -144.05826 -71.429425 -150.13577 -210.60958 -409.6115 0 1034700 -409.61166 -409.61166 0.3067193 0.44879086 0.63112533 -0.1597583 -409.61166 0 1034800 -409.61166 -409.61166 -0.11474643 -0.1527419 -0.1390323 -0.052465101 -409.61166 0 1034900 -409.61166 -409.61166 -0.0022517338 -0.0017649454 -0.0066125566 0.0016223006 -409.61166 0 1035000 -409.61166 -409.61166 1.6722175e-06 1.453603e-06 1.9331965e-06 1.6298531e-06 -409.61166 0 1035100 -409.61166 -409.61166 6.9244265e-09 1.0354127e-08 4.4311573e-09 5.9879949e-09 -409.61166 0 1035151 -409.61166 -409.61166 -1.3458886e-11 8.4025199e-10 3.6304608e-10 -1.2436747e-09 -409.61166 0 Loop time of 0.765451 on 1 procs for 556 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61116537 -409.611657282 -409.611657282 Force two-norm initial, final = 0.305764 2.44832e-12 Force max component initial, final = 0.288466 1.06648e-12 Final line search alpha, max atom move = 1 1.06648e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67293 | 0.67293 | 0.67293 | 0.0 | 87.91 Neigh | 0.011803 | 0.011803 | 0.011803 | 0.0 | 1.54 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 1.75 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.07 Other | | 0.06662 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035151 -409.59873 -409.59873 89.416319 72.782105 2.0025975 193.46426 -409.59873 0 1035200 -409.5989 -409.5989 -0.65416901 -7.9813394 9.2234302 -3.2045978 -409.5989 0 1035300 -409.5989 -409.5989 -1.1776061 -1.8608692 -1.149134 -0.52281494 -409.5989 0 1035400 -409.5989 -409.5989 -0.019412836 -0.018103368 -0.11058893 0.07045379 -409.5989 0 1035500 -409.5989 -409.5989 -0.009307513 -0.0094494496 0.016295566 -0.034768656 -409.5989 0 1035538 -409.5989 -409.5989 -0.0039551007 -0.00078280226 -0.0062865348 -0.0047959652 -409.5989 0 Loop time of 0.562416 on 1 procs for 387 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.598731146 -409.598903782 -409.598903782 Force two-norm initial, final = 0.184398 8.12497e-06 Force max component initial, final = 0.165922 5.39215e-06 Final line search alpha, max atom move = 1 5.39215e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42448 | 0.42448 | 0.42448 | 0.0 | 75.47 Neigh | 0.0069089 | 0.0069089 | 0.0069089 | 0.0 | 1.23 Comm | 0.025536 | 0.025536 | 0.025536 | 0.0 | 4.54 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.07 Other | | 0.105 | | | 18.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035538 -409.59955 -409.59955 -2.1933476 4.5623494 -2.4389249 -8.7034673 -409.59955 0 1035600 -409.59956 -409.59956 -0.98243922 -1.8655131 -0.54314301 -0.53866155 -409.59956 0 1035700 -409.59956 -409.59956 0.0075218592 -0.047211104 0.013137321 0.05663936 -409.59956 0 1035800 -409.59956 -409.59956 -5.2275978e-06 0.00049408344 -0.00029899284 -0.0002107734 -409.59956 0 1035900 -409.59956 -409.59956 -5.5736489e-07 2.9681552e-05 -3.781315e-05 6.4595025e-06 -409.59956 0 1036000 -409.59956 -409.59956 -1.1279242e-08 -1.6667227e-08 2.4994231e-08 -4.216473e-08 -409.59956 0 1036100 -409.59956 -409.59956 2.9081908e-10 1.2316344e-09 -2.6205228e-10 -9.7124864e-11 -409.59956 0 1036125 -409.59956 -409.59956 6.2968215e-10 2.4048425e-10 2.9785875e-10 1.3507034e-09 -409.59956 0 Loop time of 0.791723 on 1 procs for 587 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.599549035 -409.59955883 -409.59955883 Force two-norm initial, final = 0.0148139 1.53317e-12 Force max component initial, final = 0.00746506 1.15852e-12 Final line search alpha, max atom move = 1 1.15852e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68115 | 0.68115 | 0.68115 | 0.0 | 86.03 Neigh | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 0.26 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 2.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.08 Other | | 0.08594 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036125 -409.61362 -409.61362 -94.034886 -67.055631 -6.711239 -208.33779 -409.61362 0 1036200 -409.61381 -409.61381 4.2476867 7.4023424 4.6910723 0.64964546 -409.61381 0 1036300 -409.61382 -409.61382 -0.98259942 -2.1136491 -3.6412703 2.8071211 -409.61382 0 1036400 -409.61382 -409.61382 0.38655927 2.2384724 0.12781503 -1.2066096 -409.61382 0 1036500 -409.61382 -409.61382 0.100217 0.29087743 0.036532438 -0.026758882 -409.61382 0 1036600 -409.61382 -409.61382 0.050594846 -0.26230272 0.10631757 0.30776969 -409.61382 0 1036606 -409.61382 -409.61382 0.0030472172 -0.00064460483 -0.033614247 0.043400504 -409.61382 0 Loop time of 0.715198 on 1 procs for 481 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613615428 -409.613816565 -409.613816565 Force two-norm initial, final = 0.195408 7.74337e-05 Force max component initial, final = 0.178693 3.72243e-05 Final line search alpha, max atom move = 1 3.72243e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55666 | 0.55666 | 0.55666 | 0.0 | 77.83 Neigh | 0.023789 | 0.023789 | 0.023789 | 0.0 | 3.33 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 1.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.08 Other | | 0.121 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036606 -409.64102 -409.64102 -94.77309 67.336198 -9.5272123 -342.12826 -409.64102 0 1036700 -409.64154 -409.64154 5.8640625 -7.1802135 11.004691 13.76771 -409.64154 0 1036800 -409.64155 -409.64155 0.50202477 0.47178237 0.73707026 0.29722167 -409.64155 0 1036900 -409.64155 -409.64155 -0.01459003 -0.019729892 -0.0090894631 -0.014950734 -409.64155 0 1037000 -409.64155 -409.64155 0.0003111718 0.00031694925 0.0003019276 0.00031463855 -409.64155 0 1037081 -409.64155 -409.64155 -9.1190612e-07 -6.4714987e-07 -1.2609219e-06 -8.2764659e-07 -409.64155 0 Loop time of 0.689599 on 1 procs for 475 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641017406 -409.641545665 -409.641545665 Force two-norm initial, final = 0.311626 1.41017e-09 Force max component initial, final = 0.29342 1.0813e-09 Final line search alpha, max atom move = 1 1.0813e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51042 | 0.51042 | 0.51042 | 0.0 | 74.02 Neigh | 0.057026 | 0.057026 | 0.057026 | 0.0 | 8.27 Comm | 0.044226 | 0.044226 | 0.044226 | 0.0 | 6.41 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.07 Other | | 0.07736 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037081 -409.68094 -409.68094 -115.43266 118.04571 19.135552 -483.47926 -409.68094 0 1037100 -409.68184 -409.68184 110.98823 -17.598399 219.92182 130.64128 -409.68184 0 1037200 -409.68199 -409.68199 0.9160632 1.1882221 3.2069378 -1.6469704 -409.68199 0 1037300 -409.68199 -409.68199 0.0027569735 0.40752971 0.089706714 -0.4889655 -409.68199 0 1037400 -409.68199 -409.68199 -0.0077090603 -0.010848557 -0.0058513278 -0.0064272964 -409.68199 0 1037500 -409.68199 -409.68199 0.00011407399 0.00011505521 8.6965574e-05 0.00014020118 -409.68199 0 1037579 -409.68199 -409.68199 -2.2636977e-07 -2.0902224e-07 -2.335028e-07 -2.3658426e-07 -409.68199 0 Loop time of 0.486306 on 1 procs for 498 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.680936751 -409.681990694 -409.681990694 Force two-norm initial, final = 0.444421 3.40227e-10 Force max component initial, final = 0.414602 2.02896e-10 Final line search alpha, max atom move = 1 2.02896e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3932 | 0.3932 | 0.3932 | 0.0 | 80.85 Neigh | 0.03141 | 0.03141 | 0.03141 | 0.0 | 6.46 Comm | 0.013091 | 0.013091 | 0.013091 | 0.0 | 2.69 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.048 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037579 -409.73356 -409.73356 -155.19528 148.149 15.073123 -628.80796 -409.73356 0 1037600 -409.73523 -409.73523 7.9865705 43.445061 -47.432864 27.947514 -409.73523 0 1037700 -409.73539 -409.73539 -0.51953463 3.5329343 -3.5751736 -1.5163645 -409.73539 0 1037800 -409.73539 -409.73539 2.8106695 0.52782221 2.4036686 5.5005177 -409.73539 0 1037900 -409.73539 -409.73539 -0.5108494 0.0050824745 -0.24911762 -1.2885131 -409.73539 0 1038000 -409.73539 -409.73539 0.0081926124 0.018437762 0.0055093763 0.00063069869 -409.73539 0 1038009 -409.73539 -409.73539 0.042588509 0.037856432 0.041809164 0.048099932 -409.73539 0 Loop time of 0.386127 on 1 procs for 430 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.733561972 -409.735393657 -409.735393657 Force two-norm initial, final = 0.577045 6.36102e-05 Force max component initial, final = 0.539154 4.1246e-05 Final line search alpha, max atom move = 1 4.1246e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30785 | 0.30785 | 0.30785 | 0.0 | 79.73 Neigh | 0.020435 | 0.020435 | 0.020435 | 0.0 | 5.29 Comm | 0.01164 | 0.01164 | 0.01164 | 0.0 | 3.01 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.12 Other | | 0.04564 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 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 = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038009 -409.79781 -409.79781 -211.80935 155.16845 -17.003318 -773.59317 -409.79781 0 1038100 -409.8006 -409.8006 -16.426451 -51.619414 38.003144 -35.663082 -409.8006 0 1038200 -409.80062 -409.80062 0.36337757 -0.39957696 -7.2258201 8.7155298 -409.80062 0 1038300 -409.80062 -409.80062 0.43561695 0.49874275 -0.12868213 0.93679022 -409.80062 0 1038400 -409.80062 -409.80062 -0.048097235 0.43637595 0.053295204 -0.63396285 -409.80062 0 1038500 -409.80062 -409.80062 0.0017915559 0.0018162846 0.0019421318 0.0016162513 -409.80062 0 1038600 -409.80062 -409.80062 -5.8859101e-06 -7.2879089e-05 -0.00032688321 0.00038210457 -409.80062 0 1038681 -409.80062 -409.80062 6.1656901e-07 -2.3273912e-05 1.2797739e-05 1.232588e-05 -409.80062 0 Loop time of 0.970134 on 1 procs for 672 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.797811259 -409.800622146 -409.800622146 Force two-norm initial, final = 0.705315 2.52788e-08 Force max component initial, final = 0.663176 1.99444e-08 Final line search alpha, max atom move = 1 1.99444e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78768 | 0.78768 | 0.78768 | 0.0 | 81.19 Neigh | 0.028902 | 0.028902 | 0.028902 | 0.0 | 2.98 Comm | 0.029778 | 0.029778 | 0.029778 | 0.0 | 3.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.1229 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038681 -409.87265 -409.87265 -241.08125 172.25033 -10.734847 -884.75922 -409.87265 0 1038700 -409.87596 -409.87596 128.07872 88.91226 46.059711 249.26418 -409.87596 0 1038800 -409.87648 -409.87648 -6.3500075 -5.9215736 -6.8248206 -6.3036282 -409.87648 0 1038900 -409.8765 -409.8765 0.20410233 3.511677 1.5659606 -4.4653306 -409.8765 0 1039000 -409.8765 -409.8765 -0.1438491 0.2160234 -0.61930935 -0.02826134 -409.8765 0 1039100 -409.8765 -409.8765 -0.02533525 0.006085578 -0.028549536 -0.053541792 -409.8765 0 1039200 -409.8765 -409.8765 0.0061005079 0.0061699448 0.00261777 0.0095138089 -409.8765 0 1039300 -409.8765 -409.8765 0.00010112864 4.526906e-05 0.00014738999 0.00011072688 -409.8765 0 1039400 -409.8765 -409.8765 9.1762308e-09 -8.1920296e-07 -3.4166724e-07 1.1883989e-06 -409.8765 0 1039437 -409.8765 -409.8765 1.8510137e-07 1.8632695e-07 4.3175002e-07 -6.2772861e-08 -409.8765 0 Loop time of 1.12398 on 1 procs for 756 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.872649764 -409.876504745 -409.876504745 Force two-norm initial, final = 0.806133 4.14617e-10 Force max component initial, final = 0.758297 3.69934e-10 Final line search alpha, max atom move = 1 3.69934e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8913 | 0.8913 | 0.8913 | 0.0 | 79.30 Neigh | 0.074389 | 0.074389 | 0.074389 | 0.0 | 6.62 Comm | 0.032534 | 0.032534 | 0.032534 | 0.0 | 2.89 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.1248 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039437 -409.95855 -409.95855 -309.72914 137.39738 -66.335095 -1000.2497 -409.95855 0 1039500 -409.96354 -409.96354 -41.219297 -51.378545 -48.758018 -23.521327 -409.96354 0 1039600 -409.9637 -409.9637 3.0297071 4.9912217 -0.3468341 4.4447337 -409.9637 0 1039700 -409.9637 -409.9637 -0.48502321 0.62874376 -1.0641082 -1.0197052 -409.9637 0 1039800 -409.9637 -409.9637 -0.13123027 0.15084242 -0.045403661 -0.49912956 -409.9637 0 1039900 -409.9637 -409.9637 -0.0003519901 0.000700131 -0.0015330222 -0.00022307914 -409.9637 0 1040000 -409.9637 -409.9637 -1.4330925e-05 0.00015363651 -0.00019840807 1.7787834e-06 -409.9637 0 1040090 -409.9637 -409.9637 -1.4274436e-05 -3.3740591e-05 1.6562692e-05 -2.5645408e-05 -409.9637 0 Loop time of 0.95318 on 1 procs for 653 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958554797 -409.963700847 -409.963700847 Force two-norm initial, final = 0.906556 3.91999e-08 Force max component initial, final = 0.85702 2.88936e-08 Final line search alpha, max atom move = 1 2.88936e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79918 | 0.79918 | 0.79918 | 0.0 | 83.84 Neigh | 0.060947 | 0.060947 | 0.060947 | 0.0 | 6.39 Comm | 0.029046 | 0.029046 | 0.029046 | 0.0 | 3.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.07 Other | | 0.06323 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040090 -410.05511 -410.05511 -318.24758 159.92867 -38.851809 -1075.8196 -410.05511 0 1040100 -410.05948 -410.05948 192.80906 71.787035 714.86935 -208.22919 -410.05948 0 1040200 -410.06076 -410.06076 -12.092518 14.240533 -17.916227 -32.601859 -410.06076 0 1040300 -410.06077 -410.06077 -1.0869165 0.19613012 0.20186373 -3.6587433 -410.06077 0 1040400 -410.06077 -410.06077 -1.8085981 2.2307878 -2.5056589 -5.1509233 -410.06077 0 1040500 -410.06077 -410.06077 0.025610232 -0.25605646 0.099336513 0.23355064 -410.06077 0 1040600 -410.06077 -410.06077 0.028048762 0.034447918 0.027980011 0.021718356 -410.06077 0 1040700 -410.06077 -410.06077 4.3858098e-06 0.00014979526 0.0002127925 -0.00034943032 -410.06077 0 1040800 -410.06077 -410.06077 4.2869274e-05 -0.00020831398 -0.00010291751 0.00043983931 -410.06077 0 1040900 -410.06077 -410.06077 1.3838012e-09 -1.0032626e-09 4.664717e-10 4.6881946e-09 -410.06077 0 1040908 -410.06077 -410.06077 8.9579153e-10 2.5978406e-09 1.1968776e-09 -1.1073435e-09 -410.06077 0 Loop time of 1.19449 on 1 procs for 818 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055106187 -410.060774335 -410.060774335 Force two-norm initial, final = 0.97435 3.84635e-12 Force max component initial, final = 0.921431 2.2238e-12 Final line search alpha, max atom move = 1 2.2238e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93576 | 0.93576 | 0.93576 | 0.0 | 78.34 Neigh | 0.096439 | 0.096439 | 0.096439 | 0.0 | 8.07 Comm | 0.050698 | 0.050698 | 0.050698 | 0.0 | 4.24 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.07 Other | | 0.1106 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040908 -410.15498 -410.15498 -299.17749 146.73833 32.011541 -1076.2823 -410.15498 0 1041000 -410.16072 -410.16072 -18.084611 -13.992892 -32.645317 -7.6156242 -410.16072 0 1041100 -410.16076 -410.16076 0.15055691 0.98349417 -0.68670877 0.15488534 -410.16076 0 1041200 -410.16076 -410.16076 -0.65075658 -1.3640107 -0.78029987 0.19204083 -410.16076 0 1041300 -410.16076 -410.16076 -0.094702078 -0.48919234 -0.20564678 0.41073288 -410.16076 0 1041400 -410.16076 -410.16076 0.04483271 0.064393431 0.027969568 0.042135132 -410.16076 0 1041449 -410.16076 -410.16076 -0.004891608 -0.0020573601 -0.010177147 -0.0024403169 -410.16076 0 Loop time of 0.860508 on 1 procs for 541 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.154975338 -410.160764247 -410.160764247 Force two-norm initial, final = 0.973724 1.03327e-05 Force max component initial, final = 0.921535 8.71143e-06 Final line search alpha, max atom move = 1 8.71143e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66756 | 0.66756 | 0.66756 | 0.0 | 77.58 Neigh | 0.07259 | 0.07259 | 0.07259 | 0.0 | 8.44 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 1.78 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.07 Other | | 0.1043 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041449 -410.25304 -410.25304 -244.5011 138.74429 64.721189 -936.96876 -410.25304 0 1041500 -410.25814 -410.25814 -7.6234414 -6.9820641 -17.013496 1.1252353 -410.25814 0 1041600 -410.25833 -410.25833 0.59250417 2.2260053 6.6722649 -7.1207576 -410.25833 0 1041700 -410.25834 -410.25834 0.10403516 0.047031363 0.11594345 0.14913068 -410.25834 0 1041800 -410.25834 -410.25834 -0.037602135 -0.084039396 -0.07974525 0.050978241 -410.25834 0 1041900 -410.25834 -410.25834 2.7217531e-05 7.1154522e-05 -1.0218342e-05 2.0716414e-05 -410.25834 0 1041997 -410.25834 -410.25834 -2.0615557e-05 -2.6611631e-05 -2.5238014e-05 -9.9970264e-06 -410.25834 0 Loop time of 0.838696 on 1 procs for 548 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253035486 -410.258335735 -410.258335735 Force two-norm initial, final = 0.857249 3.65519e-08 Force max component initial, final = 0.802018 2.27677e-08 Final line search alpha, max atom move = 1 2.27677e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6301 | 0.6301 | 0.6301 | 0.0 | 75.13 Neigh | 0.045791 | 0.045791 | 0.045791 | 0.0 | 5.46 Comm | 0.059117 | 0.059117 | 0.059117 | 0.0 | 7.05 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.07 Other | | 0.103 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041997 -410.34374 -410.34374 -269.95712 9.9562772 59.904156 -879.7318 -410.34374 0 1042000 -410.34481 -410.34481 420.56113 -107.3356 -211.14157 1580.1606 -410.34481 0 1042100 -410.34807 -410.34807 3.6473493 21.216536 1.3610215 -11.63551 -410.34807 0 1042200 -410.3481 -410.3481 -0.99025562 0.48723429 -5.0020492 1.5440481 -410.3481 0 1042300 -410.3481 -410.3481 1.0691942 1.6007789 1.3239995 0.28280413 -410.3481 0 1042400 -410.3481 -410.3481 -0.093428117 0.28512692 -0.63231367 0.066902394 -410.3481 0 1042500 -410.3481 -410.3481 -0.0018652264 -0.0022494454 -0.0018050725 -0.0015411613 -410.3481 0 1042585 -410.3481 -410.3481 6.8395949e-05 7.7861897e-05 5.4208248e-05 7.3117702e-05 -410.3481 0 Loop time of 0.900921 on 1 procs for 588 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343741735 -410.348097787 -410.348097787 Force two-norm initial, final = 0.797214 1.27212e-07 Force max component initial, final = 0.752824 6.66038e-08 Final line search alpha, max atom move = 1 6.66038e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7569 | 0.7569 | 0.7569 | 0.0 | 84.01 Neigh | 0.063935 | 0.063935 | 0.063935 | 0.0 | 7.10 Comm | 0.033028 | 0.033028 | 0.033028 | 0.0 | 3.67 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.07 Other | | 0.04634 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042585 -410.42074 -410.42074 -178.21365 -2.7244603 145.62734 -677.54384 -410.42074 0 1042600 -410.42316 -410.42316 -136.72118 -330.73672 -13.084675 -66.342134 -410.42316 0 1042700 -410.4235 -410.4235 -14.781207 -24.950485 -23.414136 4.0209988 -410.4235 0 1042800 -410.42351 -410.42351 0.22493013 0.21405915 -0.021509769 0.482241 -410.42351 0 1042900 -410.42351 -410.42351 -0.87683761 -0.84654491 -1.2563149 -0.52765299 -410.42351 0 1043000 -410.42351 -410.42351 -0.0054909601 -0.05340698 -0.058837811 0.095771911 -410.42351 0 1043100 -410.42351 -410.42351 -0.0014601309 0.010598538 0.014228359 -0.02920729 -410.42351 0 1043200 -410.42351 -410.42351 0.012180178 -0.01100578 0.028047108 0.019499207 -410.42351 0 1043300 -410.42351 -410.42351 -4.675071e-05 -0.00038292461 0.0003302599 -8.7587419e-05 -410.42351 0 1043400 -410.42351 -410.42351 7.7045577e-08 2.0652653e-06 -1.3129827e-06 -5.2114581e-07 -410.42351 0 1043467 -410.42351 -410.42351 2.4180136e-08 2.8156941e-08 1.0198663e-08 3.4184804e-08 -410.42351 0 Loop time of 1.31787 on 1 procs for 882 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420744393 -410.423507664 -410.423507664 Force two-norm initial, final = 0.627706 4.14257e-11 Force max component initial, final = 0.579668 2.92527e-11 Final line search alpha, max atom move = 1 2.92527e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1223 | 1.1223 | 1.1223 | 0.0 | 85.16 Neigh | 0.060529 | 0.060529 | 0.060529 | 0.0 | 4.59 Comm | 0.023139 | 0.023139 | 0.023139 | 0.0 | 1.76 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.07 Other | | 0.1108 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043467 -410.47682 -410.47682 -121.85029 -91.501323 195.56641 -469.61596 -410.47682 0 1043500 -410.47812 -410.47812 63.123873 129.58449 18.226022 41.561102 -410.47812 0 1043600 -410.4782 -410.4782 -3.7532599 -1.3579799 -3.5204488 -6.3813512 -410.4782 0 1043700 -410.4782 -410.4782 -0.057551961 -0.63616615 1.7375539 -1.2740436 -410.4782 0 1043800 -410.4782 -410.4782 0.089123814 0.50297221 -0.059527999 -0.17607277 -410.4782 0 1043900 -410.4782 -410.4782 -0.00058519486 0.0096596656 -0.02011771 0.00870246 -410.4782 0 1044000 -410.4782 -410.4782 -1.5257881e-07 9.7665546e-07 1.4062243e-06 -2.8406162e-06 -410.4782 0 1044100 -410.4782 -410.4782 4.0536094e-08 5.7273953e-08 3.6609804e-08 2.7724526e-08 -410.4782 0 1044182 -410.4782 -410.4782 -9.1770416e-09 -1.2642049e-08 -7.4128534e-09 -7.4762225e-09 -410.4782 0 Loop time of 0.995592 on 1 procs for 715 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476815259 -410.478197422 -410.478197422 Force two-norm initial, final = 0.466182 1.47871e-11 Force max component initial, final = 0.401703 1.08129e-11 Final line search alpha, max atom move = 1 1.08129e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87789 | 0.87789 | 0.87789 | 0.0 | 88.18 Neigh | 0.03784 | 0.03784 | 0.03784 | 0.0 | 3.80 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 2.71 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.0521 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044182 -410.50745 -410.50745 -89.230183 -208.95713 240.57714 -299.31055 -410.50745 0 1044200 -410.5079 -410.5079 -62.661517 -29.237368 -42.829623 -115.91756 -410.5079 0 1044300 -410.50797 -410.50797 -1.5582655 -1.7034999 -1.6086027 -1.3626939 -410.50797 0 1044400 -410.50797 -410.50797 -0.690682 -0.55801026 -1.1876684 -0.32636731 -410.50797 0 1044500 -410.50797 -410.50797 -0.21782822 -0.094316196 -0.3032415 -0.25592696 -410.50797 0 1044600 -410.50797 -410.50797 0.0082268455 0.053929602 0.014695184 -0.043944249 -410.50797 0 1044700 -410.50797 -410.50797 -0.03410778 -0.037053446 -0.0053187798 -0.059951115 -410.50797 0 1044705 -410.50797 -410.50797 0.021267678 0.013289073 0.11897174 -0.068457782 -410.50797 0 Loop time of 0.396448 on 1 procs for 523 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507450378 -410.50797199 -410.50797199 Force two-norm initial, final = 0.383488 0.000123555 Force max component initial, final = 0.256001 0.000101728 Final line search alpha, max atom move = 1 0.000101728 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31982 | 0.31982 | 0.31982 | 0.0 | 80.67 Neigh | 0.03088 | 0.03088 | 0.03088 | 0.0 | 7.79 Comm | 0.011863 | 0.011863 | 0.011863 | 0.0 | 2.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.11 Other | | 0.03332 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044705 -410.51262 -410.51262 -15.778793 -282.26836 277.24999 -42.318009 -410.51262 0 1044800 -410.51271 -410.51271 -1.6024815 -2.3976697 -1.1934627 -1.2163121 -410.51271 0 1044900 -410.51271 -410.51271 0.7939379 1.2570124 0.51852004 0.60628122 -410.51271 0 1045000 -410.51271 -410.51271 0.043338305 0.46197189 -0.020762976 -0.311194 -410.51271 0 1045100 -410.51271 -410.51271 0.056622169 0.01315456 0.0038810211 0.15283093 -410.51271 0 1045199 -410.51271 -410.51271 0.13525714 0.20263783 0.069675332 0.13345824 -410.51271 0 Loop time of 0.492553 on 1 procs for 494 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512622996 -410.512713635 -410.512713635 Force two-norm initial, final = 0.341061 0.000221705 Force max component initial, final = 0.241408 0.000173343 Final line search alpha, max atom move = 1 0.000173343 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41391 | 0.41391 | 0.41391 | 0.0 | 84.03 Neigh | 0.003221 | 0.003221 | 0.003221 | 0.0 | 0.65 Comm | 0.010886 | 0.010886 | 0.010886 | 0.0 | 2.21 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.064 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045199 -410.49546 -410.49546 49.716607 -333.15123 298.45905 183.84199 -410.49546 0 1045200 -410.49554 -410.49554 -117.06278 -119.83733 -82.691012 -148.66 -410.49554 0 1045300 -410.49573 -410.49573 4.4537657 3.9224032 1.8358127 7.6030813 -410.49573 0 1045400 -410.49573 -410.49573 0.15426913 0.59612828 -0.13781348 0.0044925942 -410.49573 0 1045500 -410.49573 -410.49573 0.52636821 0.11789498 0.98007303 0.48113661 -410.49573 0 1045600 -410.49573 -410.49573 0.048701408 -0.25120884 -0.017177945 0.41449101 -410.49573 0 1045700 -410.49573 -410.49573 0.002918603 0.0044200146 0.0040302345 0.00030555996 -410.49573 0 1045746 -410.49573 -410.49573 -1.5041235e-05 0.00010119107 4.0374706e-05 -0.00018668948 -410.49573 0 Loop time of 0.699926 on 1 procs for 547 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495463644 -410.495726765 -410.495726765 Force two-norm initial, final = 0.41712 2.79534e-07 Force max component initial, final = 0.284922 1.59654e-07 Final line search alpha, max atom move = 1 1.59654e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62863 | 0.62863 | 0.62863 | 0.0 | 89.81 Neigh | 0.0088568 | 0.0088568 | 0.0088568 | 0.0 | 1.27 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 1.70 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.07 Other | | 0.04993 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045746 -410.46194 -410.46194 99.668588 -356.93056 301.77361 354.16272 -410.46194 0 1045800 -410.46262 -410.46262 -5.1909736 -6.7516283 -5.8736565 -2.9476359 -410.46262 0 1045900 -410.46265 -410.46265 0.14225485 -0.17146395 0.018694501 0.579534 -410.46265 0 1046000 -410.46265 -410.46265 0.070951013 -0.22060254 0.40921117 0.024244405 -410.46265 0 1046100 -410.46265 -410.46265 -0.020105149 -0.02225606 -0.015064966 -0.022994422 -410.46265 0 1046200 -410.46265 -410.46265 3.2327328e-05 -0.0017418535 0.002254514 -0.00041567854 -410.46265 0 1046300 -410.46265 -410.46265 3.9613329e-05 6.4570253e-05 2.7909709e-05 2.6360026e-05 -410.46265 0 1046400 -410.46265 -410.46265 -6.9581126e-09 1.3883947e-07 -3.5533976e-08 -1.2417983e-07 -410.46265 0 1046484 -410.46265 -410.46265 1.5948698e-09 8.1279043e-09 1.6907424e-09 -5.0340374e-09 -410.46265 0 Loop time of 0.711071 on 1 procs for 738 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4619427 -410.462652486 -410.462652486 Force two-norm initial, final = 0.511326 8.55056e-12 Force max component initial, final = 0.30527 6.95429e-12 Final line search alpha, max atom move = 1 6.95429e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60704 | 0.60704 | 0.60704 | 0.0 | 85.37 Neigh | 0.014859 | 0.014859 | 0.014859 | 0.0 | 2.09 Comm | 0.028115 | 0.028115 | 0.028115 | 0.0 | 3.95 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.09 Other | | 0.06026 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046484 -410.41915 -410.41915 83.155417 -361.68428 257.84726 353.30327 -410.41915 0 1046500 -410.41994 -410.41994 121.24998 175.84558 94.095875 93.808476 -410.41994 0 1046600 -410.42002 -410.42002 -1.0191085 -3.3544304 -1.1878454 1.4849505 -410.42002 0 1046700 -410.42002 -410.42002 0.4100865 -0.070339053 -0.17942733 1.4800259 -410.42002 0 1046800 -410.42002 -410.42002 0.072028333 0.23473403 -0.21794897 0.19929994 -410.42002 0 1046900 -410.42002 -410.42002 -0.077684885 -0.068479536 0.018264071 -0.18283919 -410.42002 0 1047000 -410.42002 -410.42002 -0.00042455732 -0.0062494638 -0.0012505553 0.0062263472 -410.42002 0 1047100 -410.42002 -410.42002 -0.00055098525 -0.00081144922 -0.0010142472 0.00017274068 -410.42002 0 1047200 -410.42002 -410.42002 -1.0403161e-07 5.5537696e-06 -5.7456533e-06 -1.202111e-07 -410.42002 0 1047300 -410.42002 -410.42002 3.2096242e-07 2.7492619e-07 3.4966962e-07 3.3829145e-07 -410.42002 0 1047356 -410.42002 -410.42002 -3.9001186e-08 -3.4348549e-08 -2.832902e-08 -5.4325989e-08 -410.42002 0 Loop time of 0.514269 on 1 procs for 872 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419148424 -410.420024925 -410.420024925 Force two-norm initial, final = 0.500023 6.46268e-11 Force max component initial, final = 0.309359 4.64614e-11 Final line search alpha, max atom move = 1 4.64614e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43186 | 0.43186 | 0.43186 | 0.0 | 83.98 Neigh | 0.011681 | 0.011681 | 0.011681 | 0.0 | 2.27 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 3.38 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.15 Other | | 0.05245 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047356 -410.37308 -410.37308 98.656152 -334.01854 232.56135 397.42564 -410.37308 0 1047400 -410.37418 -410.37418 -1.3007537 35.89345 -9.907621 -29.88809 -410.37418 0 1047500 -410.37424 -410.37424 0.38420351 0.40338047 0.1354709 0.61375916 -410.37424 0 1047600 -410.37424 -410.37424 0.31912863 0.22405435 0.31096637 0.42236517 -410.37424 0 1047700 -410.37424 -410.37424 0.42933621 0.19222018 0.7971895 0.29859893 -410.37424 0 1047800 -410.37425 -410.37425 0.30455738 0.22688772 0.36740852 0.3193759 -410.37425 0 1047900 -410.37425 -410.37425 0.07654648 0.21136297 0.053665118 -0.035388646 -410.37425 0 1048000 -410.37425 -410.37425 0.023122457 -0.043106039 0.038474108 0.073999303 -410.37425 0 1048100 -410.37425 -410.37425 0.036021342 0.018544715 0.018589846 0.070929466 -410.37425 0 1048200 -410.37425 -410.37425 3.0170464e-06 -6.8545701e-06 3.2432808e-05 -1.6527099e-05 -410.37425 0 1048300 -410.37425 -410.37425 3.2194488e-08 9.3614736e-08 -3.6063303e-08 3.9032031e-08 -410.37425 0 1048400 -410.37425 -410.37425 1.3038945e-10 -4.6540895e-09 1.438874e-08 -9.3434825e-09 -410.37425 0 1048424 -410.37425 -410.37425 -6.492598e-10 3.1006175e-10 -2.0024845e-09 -2.5535666e-10 -410.37425 0 Loop time of 1.13855 on 1 procs for 1068 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373080405 -410.374245049 -410.374245049 Force two-norm initial, final = 0.503717 4.01144e-12 Force max component initial, final = 0.339954 1.71283e-12 Final line search alpha, max atom move = 1 1.71283e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97178 | 0.97178 | 0.97178 | 0.0 | 85.35 Neigh | 0.020061 | 0.020061 | 0.020061 | 0.0 | 1.76 Comm | 0.023799 | 0.023799 | 0.023799 | 0.0 | 2.09 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.09 Other | | 0.1217 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048424 -410.3294 -410.3294 93.71394 -286.95126 193.32252 374.77055 -410.3294 0 1048500 -410.33028 -410.33028 -0.57963859 0.46917635 -1.0508865 -1.1572056 -410.33028 0 1048600 -410.33029 -410.33029 -0.72190181 -0.035765967 -1.5451411 -0.58479838 -410.33029 0 1048700 -410.33029 -410.33029 -0.77715492 -0.48702508 -1.2256531 -0.61878657 -410.33029 0 1048800 -410.33029 -410.33029 2.0427799 4.3524792 1.7013471 0.074513262 -410.33029 0 1048900 -410.33029 -410.33029 0.093385139 -0.12268862 0.25020825 0.15263579 -410.33029 0 1049000 -410.33029 -410.33029 0.032266502 0.070789245 -0.025188835 0.051199096 -410.33029 0 1049100 -410.33029 -410.33029 0.026608146 0.048242821 0.048807377 -0.017225762 -410.33029 0 1049200 -410.33029 -410.33029 0.0024509672 0.0024013007 0.001331851 0.0036197498 -410.33029 0 1049300 -410.33029 -410.33029 6.0924473e-08 -2.6092556e-07 1.9846713e-06 -1.5409723e-06 -410.33029 0 1049332 -410.33029 -410.33029 1.628663e-06 1.3965315e-06 2.1301967e-06 1.3592607e-06 -410.33029 0 Loop time of 0.665706 on 1 procs for 908 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32939666 -410.330287194 -410.330287194 Force two-norm initial, final = 0.453485 2.47307e-09 Force max component initial, final = 0.32061 1.82227e-09 Final line search alpha, max atom move = 1 1.82227e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54643 | 0.54643 | 0.54643 | 0.0 | 82.08 Neigh | 0.012298 | 0.012298 | 0.012298 | 0.0 | 1.85 Comm | 0.020929 | 0.020929 | 0.020929 | 0.0 | 3.14 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.12 Other | | 0.08507 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049332 -410.29138 -410.29138 150.18538 -174.37885 187.79826 437.13673 -410.29138 0 1049400 -410.29226 -410.29226 1.9188143 6.0813786 -2.6930862 2.3681505 -410.29226 0 1049500 -410.29227 -410.29227 1.1851043 1.8392213 1.1205961 0.59549562 -410.29227 0 1049600 -410.29227 -410.29227 0.17643812 -0.26462137 0.98590672 -0.191971 -410.29227 0 1049700 -410.29227 -410.29227 0.16082081 0.16042289 0.17619653 0.14584302 -410.29227 0 1049774 -410.29227 -410.29227 4.2354191e-05 -0.0022292925 0.00044802515 0.0019083299 -410.29227 0 Loop time of 0.36404 on 1 procs for 442 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291380618 -410.292269485 -410.292269485 Force two-norm initial, final = 0.448972 9.32232e-06 Force max component initial, final = 0.373991 2.38231e-06 Final line search alpha, max atom move = 1 2.38231e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2944 | 0.2944 | 0.2944 | 0.0 | 80.87 Neigh | 0.01381 | 0.01381 | 0.01381 | 0.0 | 3.79 Comm | 0.010425 | 0.010425 | 0.010425 | 0.0 | 2.86 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.11 Other | | 0.04492 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049774 -410.26328 -410.26328 112.29873 -116.95769 132.27532 321.57854 -410.26328 0 1049800 -410.26375 -410.26375 -3.2067525 -1.1725382 -18.524365 10.076645 -410.26375 0 1049900 -410.26379 -410.26379 1.0134303 0.82260154 0.74821072 1.4694786 -410.26379 0 1050000 -410.26379 -410.26379 -0.24885913 -0.071037921 -0.16509539 -0.51044408 -410.26379 0 1050100 -410.26379 -410.26379 0.00075355782 0.0046271766 0.0042327745 -0.0065992776 -410.26379 0 1050200 -410.26379 -410.26379 3.4096215e-05 7.1792166e-05 7.4751088e-05 -4.425461e-05 -410.26379 0 1050300 -410.26379 -410.26379 1.47652e-08 -2.7270599e-08 4.9443399e-08 2.2122801e-08 -410.26379 0 1050400 -410.26379 -410.26379 -2.7586226e-09 -4.2571325e-09 -4.7875905e-09 7.6885514e-10 -410.26379 0 1050405 -410.26379 -410.26379 -3.1036457e-09 -1.0211669e-08 8.5625121e-10 4.448053e-11 -410.26379 0 Loop time of 0.434399 on 1 procs for 631 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263284618 -410.263785397 -410.263785397 Force two-norm initial, final = 0.326081 8.8897e-12 Force max component initial, final = 0.275159 8.73926e-12 Final line search alpha, max atom move = 1 8.73926e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36323 | 0.36323 | 0.36323 | 0.0 | 83.62 Neigh | 0.012948 | 0.012948 | 0.012948 | 0.0 | 2.98 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 3.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.13 Other | | 0.04357 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050405 -410.24557 -410.24557 80.371497 -44.46228 77.758782 207.81799 -410.24557 0 1050500 -410.24577 -410.24577 -4.7181681 -6.7422411 -7.9703587 0.55809563 -410.24577 0 1050600 -410.24577 -410.24577 0.14144002 -0.30850944 1.009139 -0.27630953 -410.24577 0 1050700 -410.24577 -410.24577 -0.26718881 -1.0272435 -0.2625892 0.48826626 -410.24577 0 1050800 -410.24577 -410.24577 -0.025280806 -0.023349726 -0.01865153 -0.033841161 -410.24577 0 1050900 -410.24577 -410.24577 7.5095191e-05 9.1607364e-05 9.1649381e-05 4.2028826e-05 -410.24577 0 1051000 -410.24577 -410.24577 -4.6266835e-07 7.6606181e-07 -2.7165718e-06 5.6250495e-07 -410.24577 0 1051079 -410.24577 -410.24577 2.3134871e-07 2.2257828e-07 -1.9218061e-07 6.6364847e-07 -410.24577 0 Loop time of 0.733 on 1 procs for 674 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245568585 -410.245769941 -410.245769941 Force two-norm initial, final = 0.201454 6.55979e-10 Force max component initial, final = 0.177836 5.6789e-10 Final line search alpha, max atom move = 1 5.6789e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63991 | 0.63991 | 0.63991 | 0.0 | 87.30 Neigh | 0.0069158 | 0.0069158 | 0.0069158 | 0.0 | 0.94 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 3.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.06273 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051079 -410.23963 -410.23963 42.53834 20.225981 26.65346 80.73558 -410.23963 0 1051100 -410.23966 -410.23966 1.7681651 -0.025519319 -8.0797656 13.40978 -410.23966 0 1051200 -410.23966 -410.23966 -0.51441114 -0.38951846 -0.88783937 -0.2658756 -410.23966 0 1051300 -410.23966 -410.23966 -0.22437168 -0.22112016 -0.17210807 -0.2798868 -410.23966 0 1051400 -410.23966 -410.23966 0.00010278405 0.00048080534 -0.00042358012 0.00025112694 -410.23966 0 1051500 -410.23966 -410.23966 1.329696e-07 1.2643267e-07 1.4386366e-07 1.2861246e-07 -410.23966 0 1051600 -410.23966 -410.23966 8.4972397e-09 3.9524416e-09 1.1578882e-08 9.9603956e-09 -410.23966 0 1051663 -410.23966 -410.23966 1.2187069e-09 3.9823031e-09 4.1352432e-09 -4.4614255e-09 -410.23966 0 Loop time of 0.828835 on 1 procs for 584 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239626073 -410.239664893 -410.239664893 Force two-norm initial, final = 0.078554 6.32144e-12 Force max component initial, final = 0.0690924 3.81804e-12 Final line search alpha, max atom move = 1 3.81804e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70642 | 0.70642 | 0.70642 | 0.0 | 85.23 Neigh | 0.021967 | 0.021967 | 0.021967 | 0.0 | 2.65 Comm | 0.029343 | 0.029343 | 0.029343 | 0.0 | 3.54 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.07 Other | | 0.07038 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051663 -410.24477 -410.24477 -36.509019 -8.8238871 -29.259541 -71.44363 -410.24477 0 1051700 -410.24481 -410.24481 -0.41071778 -0.90170403 -0.079963904 -0.25048539 -410.24481 0 1051800 -410.24481 -410.24481 -0.081311764 -2.3662232 -0.24232569 2.3646136 -410.24481 0 1051900 -410.24481 -410.24481 -0.16205846 -0.1500207 0.059487591 -0.39564229 -410.24481 0 1052000 -410.24481 -410.24481 -0.027561094 -0.056620405 -0.0069282844 -0.019134592 -410.24481 0 1052100 -410.24481 -410.24481 8.8407579e-06 2.3808321e-05 -4.1218683e-06 6.8358208e-06 -410.24481 0 1052200 -410.24481 -410.24481 2.3560355e-08 9.7447095e-08 -3.3377589e-08 6.6115597e-09 -410.24481 0 1052209 -410.24481 -410.24481 -6.276627e-09 1.1297337e-08 -5.4166613e-09 -2.4710557e-08 -410.24481 0 Loop time of 0.74951 on 1 procs for 546 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244770875 -410.244811719 -410.244811719 Force two-norm initial, final = 0.0713507 1.03404e-10 Force max component initial, final = 0.0611425 2.14928e-11 Final line search alpha, max atom move = 1 2.14928e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59629 | 0.59629 | 0.59629 | 0.0 | 79.56 Neigh | 0.0056953 | 0.0056953 | 0.0056953 | 0.0 | 0.76 Comm | 0.057062 | 0.057062 | 0.057062 | 0.0 | 7.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.08 Other | | 0.08975 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052209 -410.26156 -410.26156 -73.069058 53.598979 -78.748768 -194.05738 -410.26156 0 1052300 -410.26176 -410.26176 -1.7018264 -5.3233186 2.8955466 -2.6777074 -410.26176 0 1052400 -410.26176 -410.26176 0.17252382 1.8345808 0.30965892 -1.6266682 -410.26176 0 1052500 -410.26176 -410.26176 0.28195979 0.85033029 -0.42268846 0.41823755 -410.26176 0 1052600 -410.26176 -410.26176 0.026880837 -0.059596386 0.3843747 -0.2441358 -410.26176 0 1052700 -410.26176 -410.26176 0.027792169 0.016893425 0.047690171 0.01879291 -410.26176 0 1052800 -410.26176 -410.26176 0.00046317366 -0.0018438428 0.00097191083 0.0022614529 -410.26176 0 1052900 -410.26176 -410.26176 9.348092e-05 9.9979377e-05 -3.2247163e-05 0.00021271055 -410.26176 0 1053000 -410.26176 -410.26176 1.9003941e-08 -1.6297741e-07 -1.2866181e-07 3.4865104e-07 -410.26176 0 1053100 -410.26176 -410.26176 7.6430672e-09 1.1789643e-08 8.117118e-09 3.0224404e-09 -410.26176 0 1053200 -410.26176 -410.26176 -6.7118762e-10 -7.7472732e-10 -1.1058614e-09 -1.3297419e-10 -410.26176 0 1053240 -410.26176 -410.26176 1.2125905e-09 1.5576525e-09 5.6679651e-12 2.0744509e-09 -410.26176 0 Loop time of 1.3105 on 1 procs for 1031 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.261558435 -410.261760649 -410.261760649 Force two-norm initial, final = 0.193422 2.4526e-12 Force max component initial, final = 0.166072 1.77534e-12 Final line search alpha, max atom move = 1 1.77534e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 80.12 Neigh | 0.018233 | 0.018233 | 0.018233 | 0.0 | 1.39 Comm | 0.055565 | 0.055565 | 0.055565 | 0.0 | 4.24 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.016706 | 0.016706 | 0.016706 | 0.0 | 1.27 Other | | 0.1699 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053240 -410.28841 -410.28841 -103.5628 121.51537 -130.82401 -301.37978 -410.28841 0 1053300 -410.28889 -410.28889 -29.561067 -44.490651 -22.085314 -22.107237 -410.28889 0 1053400 -410.2889 -410.2889 0.99453459 1.077428 -1.4742902 3.380466 -410.2889 0 1053500 -410.2889 -410.2889 -0.00014458076 0.0061849792 -0.019188371 0.012569649 -410.2889 0 1053600 -410.2889 -410.2889 -0.0039310239 -0.0038516218 -0.0059650427 -0.0019764071 -410.2889 0 1053700 -410.2889 -410.2889 -2.8275045e-08 -2.2768901e-08 -4.1939805e-08 -2.011643e-08 -410.2889 0 1053800 -410.2889 -410.2889 -3.7951844e-09 -9.9242014e-09 -1.4483063e-08 1.3021711e-08 -410.2889 0 1053872 -410.2889 -410.2889 -4.4022422e-09 -5.720458e-09 1.3134853e-09 -8.799754e-09 -410.2889 0 Loop time of 0.791336 on 1 procs for 632 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288412622 -410.288903848 -410.288903848 Force two-norm initial, final = 0.312124 1.67794e-11 Force max component initial, final = 0.257902 7.53065e-12 Final line search alpha, max atom move = 1 7.53065e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67685 | 0.67685 | 0.67685 | 0.0 | 85.53 Neigh | 0.011643 | 0.011643 | 0.011643 | 0.0 | 1.47 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 1.86 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.08 Other | | 0.08737 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 29 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053872 -410.32437 -410.32437 -130.49174 173.73783 -177.07426 -388.13879 -410.32437 0 1053900 -410.32512 -410.32512 16.875551 32.93195 9.9212265 7.773476 -410.32512 0 1054000 -410.32518 -410.32518 -0.28789713 1.0610671 0.086259087 -2.0110176 -410.32518 0 1054100 -410.32518 -410.32518 -0.31024398 0.20160203 -0.71753252 -0.41480146 -410.32518 0 1054200 -410.32518 -410.32518 -0.30122802 -0.42457204 0.045745157 -0.52485719 -410.32518 0 1054300 -410.32518 -410.32518 -0.00064854121 0.0075929288 0.00099085095 -0.010529403 -410.32518 0 1054400 -410.32518 -410.32518 -9.8412024e-06 -0.00012009689 7.5866556e-05 1.4706723e-05 -410.32518 0 1054416 -410.32518 -410.32518 -1.2917829e-05 -8.5457621e-06 -2.0608139e-05 -9.5995878e-06 -410.32518 0 Loop time of 0.792719 on 1 procs for 544 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324368112 -410.325179509 -410.325179509 Force two-norm initial, final = 0.409515 2.3441e-08 Force max component initial, final = 0.332116 1.76331e-08 Final line search alpha, max atom move = 1 1.76331e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69094 | 0.69094 | 0.69094 | 0.0 | 87.16 Neigh | 0.019591 | 0.019591 | 0.019591 | 0.0 | 2.47 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 1.81 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.08 Other | | 0.06712 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054416 -410.36553 -410.36553 -122.04193 272.78931 -211.58426 -427.33084 -410.36553 0 1054500 -410.36654 -410.36654 2.2176723 4.4067524 9.2450628 -6.9987984 -410.36654 0 1054600 -410.36655 -410.36655 -0.31356104 -1.0473926 1.2536532 -1.1469437 -410.36655 0 1054700 -410.36655 -410.36655 -0.14160857 0.043317983 -0.12982006 -0.33832362 -410.36655 0 1054800 -410.36655 -410.36655 0.0010168657 -0.015795131 0.019932583 -0.0010868548 -410.36655 0 1054900 -410.36655 -410.36655 5.5972269e-05 5.6008681e-06 0.00011643717 4.5878771e-05 -410.36655 0 1055000 -410.36655 -410.36655 5.4011277e-07 1.4758246e-06 -7.2124429e-08 2.1663815e-07 -410.36655 0 1055100 -410.36655 -410.36655 3.168659e-08 2.0174461e-07 1.3823197e-07 -2.4491681e-07 -410.36655 0 1055200 -410.36655 -410.36655 -4.8204043e-08 -6.8789271e-08 -4.7701987e-08 -2.8120872e-08 -410.36655 0 1055207 -410.36655 -410.36655 3.9556604e-08 2.7382234e-08 4.7446763e-08 4.3840816e-08 -410.36655 0 Loop time of 1.0929 on 1 procs for 791 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365532826 -410.366547528 -410.366547528 Force two-norm initial, final = 0.485871 6.2337e-11 Force max component initial, final = 0.365611 4.05948e-11 Final line search alpha, max atom move = 1 4.05948e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88591 | 0.88591 | 0.88591 | 0.0 | 81.06 Neigh | 0.043996 | 0.043996 | 0.043996 | 0.0 | 4.03 Comm | 0.019222 | 0.019222 | 0.019222 | 0.0 | 1.76 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.07 Other | | 0.1428 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055207 -410.40834 -410.40834 -126.8511 303.87385 -238.7867 -445.64046 -410.40834 0 1055300 -410.40945 -410.40945 2.2090078 4.5214502 -0.53387607 2.6394492 -410.40945 0 1055400 -410.40945 -410.40945 -1.2838151 -0.77821251 -1.192229 -1.881004 -410.40945 0 1055500 -410.40945 -410.40945 0.04477136 -0.10336109 0.064713034 0.17296214 -410.40945 0 1055600 -410.40945 -410.40945 -7.443726e-06 -1.4487404e-05 9.1192759e-06 -1.696305e-05 -410.40945 0 1055700 -410.40945 -410.40945 1.748466e-08 2.1344759e-08 1.753783e-08 1.3571391e-08 -410.40945 0 1055777 -410.40945 -410.40945 -3.5474848e-09 1.5768817e-10 -3.1508106e-09 -7.6493321e-09 -410.40945 0 Loop time of 0.833978 on 1 procs for 570 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408343266 -410.409447585 -410.409447585 Force two-norm initial, final = 0.52051 7.21615e-12 Force max component initial, final = 0.381237 6.54463e-12 Final line search alpha, max atom move = 1 6.54463e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65048 | 0.65048 | 0.65048 | 0.0 | 78.00 Neigh | 0.045393 | 0.045393 | 0.045393 | 0.0 | 5.44 Comm | 0.030726 | 0.030726 | 0.030726 | 0.0 | 3.68 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.07 Other | | 0.1067 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055777 -410.44872 -410.44872 -120.01864 326.3592 -265.3338 -421.08133 -410.44872 0 1055800 -410.44966 -410.44966 -35.933775 -81.425093 -8.5289726 -17.84726 -410.44966 0 1055900 -410.44982 -410.44982 -0.31031389 0.22302671 0.22059574 -1.3745641 -410.44982 0 1056000 -410.44982 -410.44982 1.7305015 1.2799473 4.2533863 -0.34182902 -410.44982 0 1056100 -410.44982 -410.44982 -0.010941624 0.018233159 -0.00052602935 -0.050532001 -410.44982 0 1056200 -410.44982 -410.44982 -1.4573687e-05 0.00033725135 0.00035322924 -0.00073420165 -410.44982 0 1056300 -410.44982 -410.44982 -6.1055511e-08 -6.0158537e-08 -1.1176078e-07 -1.1247214e-08 -410.44982 0 1056400 -410.44982 -410.44982 5.307564e-08 4.902175e-08 6.3413012e-08 4.6792157e-08 -410.44982 0 1056448 -410.44982 -410.44982 -6.4563844e-10 -2.0749544e-09 -1.6259553e-09 1.7639943e-09 -410.44982 0 Loop time of 0.957536 on 1 procs for 671 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.448719873 -410.449824659 -410.449824659 Force two-norm initial, final = 0.52265 4.64668e-12 Force max component initial, final = 0.36019 1.77412e-12 Final line search alpha, max atom move = 1 1.77412e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76947 | 0.76947 | 0.76947 | 0.0 | 80.36 Neigh | 0.033349 | 0.033349 | 0.033349 | 0.0 | 3.48 Comm | 0.085135 | 0.085135 | 0.085135 | 0.0 | 8.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.07 Other | | 0.06872 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056448 -410.48059 -410.48059 -39.594419 368.46763 -273.9619 -213.28899 -410.48059 0 1056500 -410.48105 -410.48105 -2.7062122 -5.5145323 -3.1556734 0.55156912 -410.48105 0 1056600 -410.48106 -410.48106 -0.10995733 -0.57431195 -0.43784253 0.68228249 -410.48106 0 1056700 -410.48106 -410.48106 -0.3754808 -0.18102401 -0.52390189 -0.42151652 -410.48106 0 1056800 -410.48106 -410.48106 -0.14485386 -0.35498264 0.30140481 -0.38098377 -410.48106 0 1056900 -410.48106 -410.48106 0.015670143 0.0018123923 0.019758436 0.025439601 -410.48106 0 1057000 -410.48106 -410.48106 3.8829407e-05 -2.3026521e-05 0.00023065525 -9.1140507e-05 -410.48106 0 1057100 -410.48106 -410.48106 3.6326576e-08 3.3738716e-08 -5.4908339e-08 1.3014935e-07 -410.48106 0 1057200 -410.48106 -410.48106 -7.7960204e-08 -7.3937481e-08 -2.5048095e-08 -1.3489504e-07 -410.48106 0 1057300 -410.48106 -410.48106 6.662139e-09 1.3683372e-08 8.1548352e-09 -1.8517907e-09 -410.48106 0 1057400 -410.48106 -410.48106 1.7720397e-09 9.0187389e-10 3.2569363e-09 1.1573088e-09 -410.48106 0 1057468 -410.48106 -410.48106 -2.1349244e-09 -5.2959859e-09 -2.0055741e-09 8.9678685e-10 -410.48106 0 Loop time of 1.12947 on 1 procs for 1020 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480588509 -410.48106123 -410.48106123 Force two-norm initial, final = 0.441025 5.01518e-12 Force max component initial, final = 0.315142 4.52794e-12 Final line search alpha, max atom move = 1 4.52794e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96184 | 0.96184 | 0.96184 | 0.0 | 85.16 Neigh | 0.0078311 | 0.0078311 | 0.0078311 | 0.0 | 0.69 Comm | 0.039602 | 0.039602 | 0.039602 | 0.0 | 3.51 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.09 Other | | 0.1189 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057468 -410.49555 -410.49555 -92.61172 290.64621 -303.10156 -265.37981 -410.49555 0 1057500 -410.49583 -410.49583 -2.1970634 -20.733984 4.5367132 9.6060809 -410.49583 0 1057600 -410.49586 -410.49586 -1.7672112 -2.3152063 -0.80670098 -2.1797262 -410.49586 0 1057700 -410.49586 -410.49586 -0.33525004 -0.219843 -0.36274843 -0.4231587 -410.49586 0 1057800 -410.49586 -410.49586 -0.013273723 0.020779604 0.0096371332 -0.070237908 -410.49586 0 1057900 -410.49586 -410.49586 -0.0014208059 -0.0011894148 -0.0041796892 0.0011066862 -410.49586 0 1057941 -410.49586 -410.49586 -0.0031625582 -0.0018754271 -0.0045998358 -0.0030124115 -410.49586 0 Loop time of 0.525473 on 1 procs for 473 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495552384 -410.495856124 -410.495856124 Force two-norm initial, final = 0.428192 4.97713e-06 Force max component initial, final = 0.259228 3.93466e-06 Final line search alpha, max atom move = 1 3.93466e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44745 | 0.44745 | 0.44745 | 0.0 | 85.15 Neigh | 0.015428 | 0.015428 | 0.015428 | 0.0 | 2.94 Comm | 0.012263 | 0.012263 | 0.012263 | 0.0 | 2.33 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.04974 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057941 -410.48896 -410.48896 16.954557 277.95532 -283.00383 55.912189 -410.48896 0 1058000 -410.48918 -410.48918 11.455861 14.136461 5.7135965 14.517524 -410.48918 0 1058100 -410.4892 -410.4892 6.4812738 -2.1575336 13.413665 8.18769 -410.4892 0 1058200 -410.48921 -410.48921 -0.90847349 0.22053797 -2.0701428 -0.87581567 -410.48921 0 1058300 -410.48921 -410.48921 -0.065969289 -0.048248125 -0.10358975 -0.046069992 -410.48921 0 1058400 -410.48921 -410.48921 0.0020038099 -0.0082639549 -0.0048271764 0.019102561 -410.48921 0 1058500 -410.48921 -410.48921 2.413881e-05 0.00012207271 -7.0256836e-05 2.0600553e-05 -410.48921 0 1058600 -410.48921 -410.48921 7.377753e-07 1.5842873e-06 2.0342643e-07 4.2561219e-07 -410.48921 0 1058700 -410.48921 -410.48921 -6.0695648e-09 9.8889334e-09 -7.8516308e-09 -2.0245997e-08 -410.48921 0 1058715 -410.48921 -410.48921 -3.7675529e-09 -8.9485756e-09 -4.0881064e-09 1.7340232e-09 -410.48921 0 Loop time of 0.852942 on 1 procs for 774 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.488960847 -410.489207957 -410.489207957 Force two-norm initial, final = 0.34507 2.5921e-11 Force max component initial, final = 0.242023 7.65109e-12 Final line search alpha, max atom move = 1 7.65109e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68449 | 0.68449 | 0.68449 | 0.0 | 80.25 Neigh | 0.02482 | 0.02482 | 0.02482 | 0.0 | 2.91 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 2.45 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.016497 | 0.016497 | 0.016497 | 0.0 | 1.93 Other | | 0.106 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058715 -410.4583 -410.4583 93.944017 202.11177 -241.89642 321.6167 -410.4583 0 1058800 -410.45897 -410.45897 2.1903382 14.271197 -4.8236916 -2.8764906 -410.45897 0 1058900 -410.45899 -410.45899 -1.047181 0.50807535 -3.6086717 -0.040946718 -410.45899 0 1059000 -410.45899 -410.45899 -0.20475647 -0.24476893 -0.24931297 -0.12018749 -410.45899 0 1059081 -410.45899 -410.45899 -0.081847357 -0.083338541 -0.087260876 -0.074942653 -410.45899 0 Loop time of 0.580113 on 1 procs for 366 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458303269 -410.458990947 -410.458990947 Force two-norm initial, final = 0.396889 0.000146486 Force max component initial, final = 0.275048 7.46503e-05 Final line search alpha, max atom move = 1 7.46503e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42394 | 0.42394 | 0.42394 | 0.0 | 73.08 Neigh | 0.063215 | 0.063215 | 0.063215 | 0.0 | 10.90 Comm | 0.010802 | 0.010802 | 0.010802 | 0.0 | 1.86 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.07 Other | | 0.0817 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059081 -410.40323 -410.40323 164.20892 113.316 -199.77171 579.08247 -410.40323 0 1059100 -410.40479 -410.40479 -95.307023 -48.175124 -78.418697 -159.32725 -410.40479 0 1059200 -410.405 -410.405 -2.4104877 -7.5368081 -5.3439741 5.6493193 -410.405 0 1059300 -410.405 -410.405 0.95271962 1.7892564 0.22997879 0.83892369 -410.405 0 1059400 -410.405 -410.405 -0.45335139 -0.42106092 -0.54042678 -0.39856646 -410.405 0 1059500 -410.405 -410.405 0.2909278 -0.19040908 -0.50749583 1.5706883 -410.405 0 1059600 -410.405 -410.405 -0.0055415412 -0.012114562 0.00040316533 -0.0049132271 -410.405 0 1059700 -410.405 -410.405 -9.0368839e-05 0.00039003143 -0.00030537257 -0.00035576537 -410.405 0 1059800 -410.405 -410.405 2.0261415e-05 3.0359441e-06 3.9437343e-05 1.8310958e-05 -410.405 0 1059900 -410.405 -410.405 -1.6786456e-08 -9.9999777e-08 -3.6462966e-08 8.6103373e-08 -410.405 0 1060000 -410.405 -410.405 9.657526e-10 4.687491e-09 6.749589e-09 -8.5398222e-09 -410.405 0 1060100 -410.405 -410.405 1.9564113e-09 6.6357959e-09 1.2530022e-08 -1.3296584e-08 -410.405 0 1060151 -410.405 -410.405 -1.2307668e-09 2.8948445e-09 -2.9054143e-09 -3.6817308e-09 -410.405 0 Loop time of 1.50672 on 1 procs for 1070 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403231583 -410.404999943 -410.404999943 Force two-norm initial, final = 0.559142 5.41153e-12 Force max component initial, final = 0.495286 3.14847e-12 Final line search alpha, max atom move = 1 3.14847e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 83.88 Neigh | 0.036958 | 0.036958 | 0.036958 | 0.0 | 2.45 Comm | 0.06317 | 0.06317 | 0.06317 | 0.0 | 4.19 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.08 Other | | 0.1413 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060151 -410.32658 -410.32658 233.3534 23.945698 -151.80083 827.91532 -410.32658 0 1060200 -410.32989 -410.32989 -5.5051184 -3.8897168 -9.7022509 -2.9233873 -410.32989 0 1060300 -410.32995 -410.32995 0.33339507 -3.7291884 3.9662562 0.76311738 -410.32995 0 1060400 -410.32995 -410.32995 -0.11433195 -0.1576972 -0.10705426 -0.078244399 -410.32995 0 1060500 -410.32995 -410.32995 0.0069706205 0.0083938529 0.005954813 0.0065631956 -410.32995 0 1060600 -410.32995 -410.32995 -8.3120925e-08 -1.830353e-07 2.8249044e-08 -9.4576521e-08 -410.32995 0 1060653 -410.32995 -410.32995 -5.2252475e-09 -7.8696326e-09 -3.7987049e-09 -4.007405e-09 -410.32995 0 Loop time of 0.669349 on 1 procs for 502 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326575891 -410.329950287 -410.329950287 Force two-norm initial, final = 0.758034 9.90147e-12 Force max component initial, final = 0.7082 6.73363e-12 Final line search alpha, max atom move = 1 6.73363e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56183 | 0.56183 | 0.56183 | 0.0 | 83.94 Neigh | 0.024698 | 0.024698 | 0.024698 | 0.0 | 3.69 Comm | 0.028899 | 0.028899 | 0.028899 | 0.0 | 4.32 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.07 Other | | 0.05335 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060653 -410.23587 -410.23587 328.97176 5.1439942 -62.808841 1044.5801 -410.23587 0 1060700 -410.24083 -410.24083 -26.768495 -42.275785 -33.156703 -4.8729971 -410.24083 0 1060800 -410.241 -410.241 -5.6949947 -14.212856 -1.7647342 -1.1073942 -410.241 0 1060900 -410.241 -410.241 -0.33396064 -0.60129174 0.66715816 -1.0677483 -410.241 0 1061000 -410.241 -410.241 0.010785773 -0.38588183 -0.064176635 0.48241579 -410.241 0 1061088 -410.241 -410.241 -1.8219927e-05 0.0078405389 -0.0030031322 -0.0048920665 -410.241 0 Loop time of 0.582738 on 1 procs for 435 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235867071 -410.241003486 -410.241003486 Force two-norm initial, final = 0.9419 9.53926e-06 Force max component initial, final = 0.893699 6.71086e-06 Final line search alpha, max atom move = 1 6.71086e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47564 | 0.47564 | 0.47564 | 0.0 | 81.62 Neigh | 0.026326 | 0.026326 | 0.026326 | 0.0 | 4.52 Comm | 0.012623 | 0.012623 | 0.012623 | 0.0 | 2.17 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.06758 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061088 -410.13851 -410.13851 312.31459 -128.5808 -68.966656 1134.4912 -410.13851 0 1061100 -410.14339 -410.14339 -48.604232 36.209918 -70.041407 -111.98121 -410.14339 0 1061200 -410.14435 -410.14435 -2.6398778 5.1423144 1.1115167 -14.173464 -410.14435 0 1061300 -410.14437 -410.14437 -0.0085356418 0.0059447331 0.0114007 -0.042952358 -410.14437 0 1061400 -410.14437 -410.14437 0.27324218 0.2832254 0.23612095 0.30038018 -410.14437 0 1061500 -410.14437 -410.14437 -0.0047694121 -0.01861961 0.015709333 -0.011397959 -410.14437 0 1061600 -410.14437 -410.14437 -0.00041483043 0.00028547757 0.00025292763 -0.0017828965 -410.14437 0 1061700 -410.14437 -410.14437 -9.2094237e-07 1.1451125e-05 -7.9465957e-06 -6.2673563e-06 -410.14437 0 1061723 -410.14437 -410.14437 1.7064785e-08 1.4224383e-08 1.8755663e-07 -1.5058665e-07 -410.14437 0 Loop time of 0.926696 on 1 procs for 635 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.138511749 -410.144370579 -410.144370579 Force two-norm initial, final = 1.02756 1.21556e-09 Force max component initial, final = 0.97088 3.057e-10 Final line search alpha, max atom move = 1 3.057e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67668 | 0.67668 | 0.67668 | 0.0 | 73.02 Neigh | 0.084337 | 0.084337 | 0.084337 | 0.0 | 9.10 Comm | 0.05728 | 0.05728 | 0.05728 | 0.0 | 6.18 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.07 Other | | 0.1076 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061723 -410.03966 -410.03966 324.71234 -171.742 -35.088127 1180.9672 -410.03966 0 1061800 -410.04575 -410.04575 27.217392 45.309952 16.384697 19.957527 -410.04575 0 1061900 -410.04581 -410.04581 2.8021939 4.3151239 0.99186966 3.099588 -410.04581 0 1062000 -410.04581 -410.04581 0.0051261367 -0.025056453 0.011693799 0.028741064 -410.04581 0 1062100 -410.04581 -410.04581 -1.1791654e-05 -2.2499046e-05 -3.5349914e-05 2.2473998e-05 -410.04581 0 1062200 -410.04581 -410.04581 4.0545054e-07 -6.6347806e-08 1.4513241e-07 1.137567e-06 -410.04581 0 Loop time of 0.668164 on 1 procs for 477 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.039663394 -410.045813684 -410.045813684 Force two-norm initial, final = 1.07108 9.93828e-10 Force max component initial, final = 1.01092 9.73557e-10 Final line search alpha, max atom move = 1 9.73557e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51569 | 0.51569 | 0.51569 | 0.0 | 77.18 Neigh | 0.060978 | 0.060978 | 0.060978 | 0.0 | 9.13 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 3.74 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.07 Other | | 0.06594 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062200 -409.94481 -409.94481 364.16963 -194.42447 12.588728 1274.3446 -409.94481 0 1062300 -409.95152 -409.95152 12.479758 17.730774 5.6255551 14.082946 -409.95152 0 1062400 -409.95155 -409.95155 -1.4710024 -2.5338309 -4.4821753 2.6029992 -409.95155 0 1062500 -409.95155 -409.95155 0.35998515 -0.80670132 0.86301004 1.0236467 -409.95155 0 1062600 -409.95155 -409.95155 -0.2140336 -0.22036425 -0.14422909 -0.27750747 -409.95155 0 1062700 -409.95155 -409.95155 -0.0071875166 -0.0094952522 0.0078730888 -0.019940386 -409.95155 0 1062800 -409.95155 -409.95155 -4.2880249e-05 -6.9894552e-05 -0.00049388103 0.00043513484 -409.95155 0 1062900 -409.95155 -409.95155 1.9665558e-06 1.1044157e-05 2.5796111e-05 -3.0940601e-05 -409.95155 0 1063000 -409.95155 -409.95155 4.0280503e-09 3.7128861e-09 5.7091478e-09 2.6621169e-09 -409.95155 0 1063081 -409.95155 -409.95155 -3.1547072e-09 -6.9604667e-09 -5.1772288e-09 2.6735738e-09 -409.95155 0 Loop time of 1.20682 on 1 procs for 881 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.94480864 -409.951550722 -409.951550722 Force two-norm initial, final = 1.14885 8.11861e-12 Force max component initial, final = 1.09116 5.96383e-12 Final line search alpha, max atom move = 1 5.96383e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90149 | 0.90149 | 0.90149 | 0.0 | 74.70 Neigh | 0.049721 | 0.049721 | 0.049721 | 0.0 | 4.12 Comm | 0.084011 | 0.084011 | 0.084011 | 0.0 | 6.96 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.07 Other | | 0.1706 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063081 -409.97518 -409.97518 -119.7737 -48.064015 64.675651 -375.93274 -409.97518 0 1063100 -409.97563 -409.97563 -7.2285863 -1.5516088 -1.6551845 -18.478966 -409.97563 0 1063200 -409.9757 -409.9757 -4.9452929 -4.4328364 -10.503504 0.10046185 -409.9757 0 1063300 -409.9757 -409.9757 -1.0653169 -2.1554568 0.32324704 -1.363741 -409.9757 0 1063400 -409.9757 -409.9757 -0.90907642 -0.70163281 -2.2417609 0.2161644 -409.9757 0 1063500 -409.9757 -409.9757 -0.081482848 0.012812596 0.039713378 -0.29697452 -409.9757 0 1063600 -409.9757 -409.9757 0.0084473292 0.020356471 5.2548118e-05 0.0049329688 -409.9757 0 1063700 -409.9757 -409.9757 0.0018672687 0.0013119633 0.0018786096 0.0024112331 -409.9757 0 1063800 -409.9757 -409.9757 -1.8589971e-05 -1.7373932e-05 -1.7477104e-05 -2.0918878e-05 -409.9757 0 1063900 -409.9757 -409.9757 6.1150392e-08 1.1875689e-07 4.7432747e-09 5.9951008e-08 -409.9757 0 1064000 -409.9757 -409.9757 -9.026778e-09 -1.2329391e-08 -1.0141159e-08 -4.6097844e-09 -409.9757 0 1064100 -409.9757 -409.9757 2.0900952e-09 -6.6502398e-12 -6.8003993e-10 6.9569759e-09 -409.9757 0 1064119 -409.9757 -409.9757 -9.9885797e-10 -4.069964e-09 3.4579464e-09 -2.3845564e-09 -409.9757 0 Loop time of 0.708479 on 1 procs for 1038 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.975180341 -409.97570047 -409.97570047 Force two-norm initial, final = 0.339055 5.06651e-12 Force max component initial, final = 0.322024 3.48597e-12 Final line search alpha, max atom move = 1 3.48597e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59197 | 0.59197 | 0.59197 | 0.0 | 83.55 Neigh | 0.014893 | 0.014893 | 0.014893 | 0.0 | 2.10 Comm | 0.022114 | 0.022114 | 0.022114 | 0.0 | 3.12 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.13 Other | | 0.07836 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064119 -409.88623 -409.88623 329.19839 -124.20221 35.94109 1075.8563 -409.88623 0 1064200 -409.89143 -409.89143 1.0206446 -8.7216319 -15.08332 26.866886 -409.89143 0 1064300 -409.89151 -409.89151 0.06076404 0.017896529 3.9530287 -3.7886331 -409.89151 0 1064400 -409.89151 -409.89151 -1.9592594 -4.9813623 1.7138992 -2.6103152 -409.89151 0 1064500 -409.89151 -409.89151 -1.3756669 -2.4023175 -0.50762792 -1.2170553 -409.89151 0 1064600 -409.89151 -409.89151 -0.00079909794 0.0070285966 0.037156011 -0.046581901 -409.89151 0 1064700 -409.89151 -409.89151 0.0033058634 0.0035350036 0.0024792783 0.0039033082 -409.89151 0 1064800 -409.89151 -409.89151 4.0214838e-07 -5.0924108e-06 3.4454695e-07 5.9543089e-06 -409.89151 0 1064900 -409.89151 -409.89151 -2.3888727e-07 -9.8772516e-08 -3.0338553e-07 -3.1450378e-07 -409.89151 0 1065000 -409.89151 -409.89151 -1.2688323e-08 -6.1341268e-09 -9.0227855e-09 -2.2908056e-08 -409.89151 0 1065100 -409.89151 -409.89151 -8.2984003e-09 -1.2476654e-08 -9.7265967e-09 -2.6919497e-09 -409.89151 0 1065101 -409.89151 -409.89151 7.2975755e-09 7.5370377e-09 2.3476065e-08 -9.120376e-09 -409.89151 0 Loop time of 1.23922 on 1 procs for 982 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886226877 -409.891509408 -409.891509408 Force two-norm initial, final = 0.971229 2.68316e-11 Force max component initial, final = 0.921476 2.01134e-11 Final line search alpha, max atom move = 1 2.01134e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98771 | 0.98771 | 0.98771 | 0.0 | 79.70 Neigh | 0.053012 | 0.053012 | 0.053012 | 0.0 | 4.28 Comm | 0.08407 | 0.08407 | 0.08407 | 0.0 | 6.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.08 Other | | 0.1133 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 115 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065101 -409.81371 -409.81371 253.69306 -192.7682 16.941592 936.9058 -409.81371 0 1065200 -409.81747 -409.81747 -2.5220991 -1.6939007 7.3215075 -13.193904 -409.81747 0 1065300 -409.81748 -409.81748 0.42943276 -0.56046795 0.12724701 1.7215192 -409.81748 0 1065400 -409.81748 -409.81748 0.059452405 -0.29377986 0.56541272 -0.093275645 -409.81748 0 1065500 -409.81748 -409.81748 -0.00068659722 -0.013686328 0.0016562706 0.009970266 -409.81748 0 1065600 -409.81748 -409.81748 0.00011633152 0.00037896421 -0.00024263953 0.00021266988 -409.81748 0 1065614 -409.81748 -409.81748 0.00028423953 -0.00021696258 0.00078980476 0.00027987641 -409.81748 0 Loop time of 0.357937 on 1 procs for 513 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813711734 -409.817481928 -409.817481928 Force two-norm initial, final = 0.855835 1.10153e-06 Force max component initial, final = 0.80274 6.76851e-07 Final line search alpha, max atom move = 1 6.76851e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2813 | 0.2813 | 0.2813 | 0.0 | 78.59 Neigh | 0.025841 | 0.025841 | 0.025841 | 0.0 | 7.22 Comm | 0.013011 | 0.013011 | 0.013011 | 0.0 | 3.63 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.14 Other | | 0.03721 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065614 -409.75155 -409.75155 170.19212 -210.99809 -53.476747 775.05119 -409.75155 0 1065700 -409.75413 -409.75413 34.777773 22.782883 45.982665 35.567772 -409.75413 0 1065800 -409.75415 -409.75415 -1.2881795 0.18140005 -3.359096 -0.68684263 -409.75415 0 1065900 -409.75415 -409.75415 -0.59413109 -0.21426088 -0.41731594 -1.1508164 -409.75415 0 1066000 -409.75415 -409.75415 0.067727941 0.069131186 0.012626095 0.12142654 -409.75415 0 1066100 -409.75415 -409.75415 0.00082851556 0.013594501 -0.0095551112 -0.0015538429 -409.75415 0 1066200 -409.75415 -409.75415 0.00071399484 0.0010130709 0.0009282401 0.00020067357 -409.75415 0 1066300 -409.75415 -409.75415 0.00091784611 0.001419202 0.00071051774 0.00062381855 -409.75415 0 1066400 -409.75415 -409.75415 -2.578944e-09 -3.9795121e-08 -4.7255641e-08 7.931393e-08 -409.75415 0 1066500 -409.75415 -409.75415 4.47443e-09 9.6039049e-09 -1.5110025e-09 5.3303877e-09 -409.75415 0 1066600 -409.75415 -409.75415 -1.1761326e-09 -3.6880373e-11 -2.3419927e-09 -1.1495246e-09 -409.75415 0 1066685 -409.75415 -409.75415 -4.3454513e-10 -3.2083334e-10 6.875324e-10 -1.6703344e-09 -409.75415 0 Loop time of 0.924175 on 1 procs for 1071 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.751549038 -409.754147458 -409.754147458 Force two-norm initial, final = 0.718774 1.99914e-12 Force max component initial, final = 0.664231 1.43132e-12 Final line search alpha, max atom move = 1 1.43132e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79299 | 0.79299 | 0.79299 | 0.0 | 85.80 Neigh | 0.018928 | 0.018928 | 0.018928 | 0.0 | 2.05 Comm | 0.02337 | 0.02337 | 0.02337 | 0.0 | 2.53 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.10 Other | | 0.0878 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066685 -409.70136 -409.70136 155.08207 -158.04275 -18.82544 642.11441 -409.70136 0 1066700 -409.70291 -409.70291 -98.178154 42.580809 -238.78744 -98.327834 -409.70291 0 1066800 -409.70312 -409.70312 -3.303489 -2.7431418 -3.3189944 -3.8483309 -409.70312 0 1066900 -409.70312 -409.70312 0.16449309 0.92889969 -0.13100115 -0.30441927 -409.70312 0 1067000 -409.70312 -409.70312 0.2759511 -0.48503278 0.41547669 0.89740939 -409.70312 0 1067100 -409.70312 -409.70312 -0.19302145 -0.25035791 0.087238962 -0.4159454 -409.70312 0 1067200 -409.70312 -409.70312 -0.01361016 -0.0069220186 -0.019549269 -0.014359193 -409.70312 0 1067250 -409.70312 -409.70312 -0.0022237804 -0.0016738966 -0.0026315333 -0.0023659113 -409.70312 0 Loop time of 0.379711 on 1 procs for 565 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701361837 -409.703117454 -409.703117454 Force two-norm initial, final = 0.590744 4.24619e-06 Force max component initial, final = 0.550416 2.2561e-06 Final line search alpha, max atom move = 1 2.2561e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30747 | 0.30747 | 0.30747 | 0.0 | 80.98 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 4.70 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 3.55 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.15 Other | | 0.04024 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067250 -409.66335 -409.66335 135.37458 -102.64409 11.958411 496.80943 -409.66335 0 1067300 -409.66438 -409.66438 -36.080821 -44.615487 -16.524639 -47.102338 -409.66438 0 1067400 -409.66441 -409.66441 -0.17495325 1.4411291 -0.85547869 -1.1105102 -409.66441 0 1067500 -409.66441 -409.66441 0.34701154 1.8131656 0.08160171 -0.8537327 -409.66441 0 1067600 -409.66441 -409.66441 0.13976731 -0.74719974 -0.066820795 1.2333225 -409.66441 0 1067700 -409.66441 -409.66441 0.021192375 0.087258527 -0.0030003759 -0.020681026 -409.66441 0 1067800 -409.66441 -409.66441 0.00023036157 0.00051008017 0.0010121361 -0.00083113153 -409.66441 0 1067900 -409.66441 -409.66441 5.3153154e-06 6.8223422e-06 5.0968329e-06 4.0267712e-06 -409.66441 0 1068000 -409.66441 -409.66441 4.8199886e-08 5.0839147e-08 6.5023879e-08 2.8736632e-08 -409.66441 0 1068100 -409.66441 -409.66441 6.8786596e-10 -9.5170894e-10 8.0072187e-10 2.2145849e-09 -409.66441 0 1068176 -409.66441 -409.66441 -1.083822e-10 -8.5188171e-11 -7.1050835e-10 4.7054994e-10 -409.66441 0 Loop time of 0.926461 on 1 procs for 926 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.663352697 -409.664411683 -409.664411683 Force two-norm initial, final = 0.453432 1.28101e-12 Force max component initial, final = 0.425934 6.09225e-13 Final line search alpha, max atom move = 1 6.09225e-13 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78847 | 0.78847 | 0.78847 | 0.0 | 85.11 Neigh | 0.015194 | 0.015194 | 0.015194 | 0.0 | 1.64 Comm | 0.035079 | 0.035079 | 0.035079 | 0.0 | 3.79 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.11 Other | | 0.08655 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068176 -409.63786 -409.63786 91.58362 -62.617965 7.6956313 329.67319 -409.63786 0 1068200 -409.6383 -409.6383 -5.7109975 -17.488601 -7.5225893 7.878198 -409.6383 0 1068300 -409.63834 -409.63834 -2.4510566 1.1337514 -3.7211107 -4.7658104 -409.63834 0 1068400 -409.63834 -409.63834 0.21269031 1.8548164 -0.23994607 -0.97679944 -409.63834 0 1068500 -409.63834 -409.63834 0.30491519 0.060399228 0.84061523 0.013731115 -409.63834 0 1068600 -409.63834 -409.63834 0.084476682 -0.2046801 0.13542565 0.32268449 -409.63834 0 1068700 -409.63834 -409.63834 0.0050621339 0.0096599536 -0.013190949 0.018717397 -409.63834 0 1068800 -409.63834 -409.63834 0.00049115391 0.00076499955 0.00057407234 0.00013438984 -409.63834 0 1068900 -409.63834 -409.63834 0.00013432308 0.00030232352 -3.5554172e-05 0.00013619988 -409.63834 0 1069000 -409.63834 -409.63834 -9.2429324e-08 -5.3410886e-08 -9.7076232e-08 -1.2680086e-07 -409.63834 0 1069083 -409.63834 -409.63834 2.2598986e-09 2.4416872e-09 1.5974482e-09 2.7405604e-09 -409.63834 0 Loop time of 0.787566 on 1 procs for 907 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.637864923 -409.638340083 -409.638340083 Force two-norm initial, final = 0.300098 3.80619e-12 Force max component initial, final = 0.282683 2.34985e-12 Final line search alpha, max atom move = 1 2.34985e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63698 | 0.63698 | 0.63698 | 0.0 | 80.88 Neigh | 0.020897 | 0.020897 | 0.020897 | 0.0 | 2.65 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 3.25 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.14 Other | | 0.1028 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069083 -409.62577 -409.62577 87.869759 72.349912 3.4863143 187.77305 -409.62577 0 1069100 -409.62591 -409.62591 5.3023702 -4.186405 15.58525 4.5082657 -409.62591 0 1069200 -409.62593 -409.62593 -0.012880767 0.24552531 0.011757675 -0.29592528 -409.62593 0 1069300 -409.62593 -409.62593 -0.0024695881 -0.0022601769 -0.011072067 0.0059234792 -409.62593 0 1069400 -409.62593 -409.62593 -0.0018911633 -0.0042880806 -0.0011506842 -0.00023472505 -409.62593 0 1069420 -409.62593 -409.62593 -0.00042197946 -0.00349695 0.0033956816 -0.0011646699 -409.62593 0 Loop time of 0.399564 on 1 procs for 337 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.625770174 -409.625934162 -409.625934162 Force two-norm initial, final = 0.179557 4.31963e-06 Force max component initial, final = 0.161025 2.99893e-06 Final line search alpha, max atom move = 1 2.99893e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31423 | 0.31423 | 0.31423 | 0.0 | 78.64 Neigh | 0.011261 | 0.011261 | 0.011261 | 0.0 | 2.82 Comm | 0.02533 | 0.02533 | 0.02533 | 0.0 | 6.34 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.10 Other | | 0.04828 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069420 -409.62689 -409.62689 -3.2190681 5.7022883 -2.5782227 -12.78127 -409.62689 0 1069500 -409.6269 -409.6269 0.016624481 0.33491755 -0.093591504 -0.1914526 -409.6269 0 1069600 -409.6269 -409.6269 -0.015831242 0.28804102 -0.013755422 -0.32177932 -409.6269 0 1069700 -409.6269 -409.6269 -0.088866387 -0.17254189 -0.079059436 -0.014997831 -409.6269 0 1069800 -409.6269 -409.6269 -0.099496123 -0.16761893 -0.011147453 -0.11972199 -409.6269 0 1069900 -409.6269 -409.6269 -9.032768e-05 -0.00017473818 -4.6482158e-05 -4.9762706e-05 -409.6269 0 1070000 -409.6269 -409.6269 2.4195787e-07 -9.0155e-07 2.2445922e-06 -6.1716858e-07 -409.6269 0 1070100 -409.6269 -409.6269 -6.6437128e-09 -4.3382811e-09 -8.9688458e-09 -6.6240114e-09 -409.6269 0 1070149 -409.6269 -409.6269 2.7380532e-10 1.3845058e-09 6.4264358e-10 -1.2057334e-09 -409.6269 0 Loop time of 0.907672 on 1 procs for 729 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626888722 -409.626898782 -409.626898782 Force two-norm initial, final = 0.0172386 2.98294e-12 Force max component initial, final = 0.0109615 1.18737e-12 Final line search alpha, max atom move = 1 1.18737e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79741 | 0.79741 | 0.79741 | 0.0 | 87.85 Neigh | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.14 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 1.64 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.07 Other | | 0.09339 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070149 -409.64132 -409.64132 -94.936219 -65.307986 -8.394553 -211.10612 -409.64132 0 1070200 -409.64152 -409.64152 1.0918609 -5.0304099 2.1524639 6.1535287 -409.64152 0 1070300 -409.64152 -409.64152 0.04993444 0.7406369 0.074283346 -0.66511692 -409.64152 0 1070400 -409.64152 -409.64152 0.34063833 0.30183469 0.51755221 0.20252809 -409.64152 0 1070500 -409.64152 -409.64152 0.10587133 0.1270569 0.18293642 0.0076206715 -409.64152 0 1070600 -409.64152 -409.64152 -0.00010514584 0.00046532961 0.00029859044 -0.0010793576 -409.64152 0 1070700 -409.64152 -409.64152 -2.5578565e-07 5.4655431e-07 -1.064874e-06 -2.4903726e-07 -409.64152 0 1070750 -409.64152 -409.64152 -2.5310577e-08 -1.4026851e-08 2.0948676e-07 -2.7139165e-07 -409.64152 0 Loop time of 0.841063 on 1 procs for 601 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641317511 -409.641524101 -409.641524101 Force two-norm initial, final = 0.197408 8.62101e-10 Force max component initial, final = 0.181048 2.32746e-10 Final line search alpha, max atom move = 1 2.32746e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66289 | 0.66289 | 0.66289 | 0.0 | 78.82 Neigh | 0.0052536 | 0.0052536 | 0.0052536 | 0.0 | 0.62 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 1.75 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.09 Other | | 0.1573 | | | 18.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070750 -409.669 -409.669 -95.105242 70.612368 -12.409844 -343.51825 -409.669 0 1070800 -409.66952 -409.66952 -9.5112929 -11.263868 -7.5900652 -9.6799457 -409.66952 0 1070900 -409.66953 -409.66953 0.42165477 0.74867557 0.12742993 0.38885882 -409.66953 0 1071000 -409.66953 -409.66953 0.08395765 0.064801419 0.087660115 0.099411417 -409.66953 0 1071100 -409.66953 -409.66953 0.073064051 -0.03685484 0.11401096 0.14203604 -409.66953 0 1071200 -409.66953 -409.66953 -0.010679496 -0.05291165 0.021582691 -0.00070952987 -409.66953 0 1071232 -409.66953 -409.66953 -1.4685196e-05 -0.001359983 7.5854115e-05 0.0012400733 -409.66953 0 Loop time of 0.71136 on 1 procs for 482 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.668999077 -409.669533595 -409.669533595 Force two-norm initial, final = 0.313498 3.09565e-06 Force max component initial, final = 0.29458 1.16605e-06 Final line search alpha, max atom move = 1 1.16605e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.535 | 0.535 | 0.535 | 0.0 | 75.21 Neigh | 0.011269 | 0.011269 | 0.011269 | 0.0 | 1.58 Comm | 0.067886 | 0.067886 | 0.067886 | 0.0 | 9.54 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.07 Other | | 0.0966 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071232 -409.70898 -409.70898 -135.61127 106.01273 -16.202981 -496.64355 -409.70898 0 1071300 -409.71008 -409.71008 32.546532 29.523524 42.124256 25.991816 -409.71008 0 1071400 -409.7101 -409.7101 0.094337367 0.1116632 -0.028934804 0.2002837 -409.7101 0 1071500 -409.7101 -409.7101 -0.045307242 -0.033845382 -0.055624376 -0.046451968 -409.7101 0 1071600 -409.7101 -409.7101 0.0021090698 -0.0034198231 0.0032499788 0.0064970535 -409.7101 0 1071700 -409.7101 -409.7101 -1.3483913e-08 -1.7413835e-07 1.7168993e-07 -3.8003319e-08 -409.7101 0 1071800 -409.7101 -409.7101 2.1463266e-08 7.0343379e-08 4.9739875e-09 -1.0927568e-08 -409.7101 0 1071823 -409.7101 -409.7101 -3.0812505e-09 -3.3465563e-09 -1.643821e-09 -4.2533741e-09 -409.7101 0 Loop time of 0.827558 on 1 procs for 591 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.708976726 -409.710100463 -409.710100463 Force two-norm initial, final = 0.453787 9.03848e-12 Force max component initial, final = 0.425846 3.64726e-12 Final line search alpha, max atom move = 1 3.64726e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67275 | 0.67275 | 0.67275 | 0.0 | 81.29 Neigh | 0.051871 | 0.051871 | 0.051871 | 0.0 | 6.27 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 1.78 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.0875 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071823 -409.76112 -409.76112 -154.50046 153.36979 9.6008081 -626.47199 -409.76112 0 1071900 -409.76289 -409.76289 -5.5677199 -14.608066 20.778556 -22.87365 -409.76289 0 1072000 -409.76292 -409.76292 1.0730223 2.3686339 -1.8825125 2.7329455 -409.76292 0 1072100 -409.76292 -409.76292 2.0582191 -0.43644082 3.6454945 2.9656038 -409.76292 0 1072200 -409.76292 -409.76292 -0.15069805 -0.43514252 -0.64127313 0.6243215 -409.76292 0 1072300 -409.76292 -409.76292 -0.0054365377 -0.0069072985 -0.0048388913 -0.0045634231 -409.76292 0 1072400 -409.76292 -409.76292 -0.00013966305 0.00039486668 -0.00132258 0.00050872422 -409.76292 0 1072462 -409.76292 -409.76292 -7.8891777e-06 -6.675607e-06 -1.8349503e-05 1.3575767e-06 -409.76292 0 Loop time of 0.665102 on 1 procs for 639 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761121875 -409.762923042 -409.762923042 Force two-norm initial, final = 0.575865 5.85601e-08 Force max component initial, final = 0.537085 1.57288e-08 Final line search alpha, max atom move = 1 1.57288e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47494 | 0.47494 | 0.47494 | 0.0 | 71.41 Neigh | 0.073687 | 0.073687 | 0.073687 | 0.0 | 11.08 Comm | 0.016367 | 0.016367 | 0.016367 | 0.0 | 2.46 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.09938 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072462 -409.82514 -409.82514 -187.9343 179.69346 9.2225618 -752.71891 -409.82514 0 1072500 -409.82768 -409.82768 -10.427565 -15.015286 -11.166817 -5.1005912 -409.82768 0 1072600 -409.82782 -409.82782 1.2417995 1.3570125 -2.9559913 5.3243773 -409.82782 0 1072700 -409.82782 -409.82782 0.029011037 -1.1070769 0.18617783 1.0079322 -409.82782 0 1072800 -409.82782 -409.82782 0.33682145 0.40237644 0.42482446 0.18326346 -409.82782 0 1072900 -409.82782 -409.82782 -0.0026155158 -0.0091185842 -0.073420439 0.074692476 -409.82782 0 1072981 -409.82782 -409.82782 0.0029030488 0.0072401309 -0.0083149041 0.0097839196 -409.82782 0 Loop time of 0.427885 on 1 procs for 519 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.825140116 -409.827817768 -409.827817768 Force two-norm initial, final = 0.691428 1.27118e-05 Force max component initial, final = 0.645206 8.38753e-06 Final line search alpha, max atom move = 1 8.38753e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35819 | 0.35819 | 0.35819 | 0.0 | 83.71 Neigh | 0.020685 | 0.020685 | 0.020685 | 0.0 | 4.83 Comm | 0.012471 | 0.012471 | 0.012471 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.11 Other | | 0.03596 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072981 -409.89933 -409.89933 -237.8476 178.33704 -19.465248 -872.41459 -409.89933 0 1073000 -409.9026 -409.9026 -9.2454365 -40.688542 55.178908 -42.226675 -409.9026 0 1073100 -409.90321 -409.90321 4.9712543 1.775624 5.8489557 7.2891833 -409.90321 0 1073200 -409.90321 -409.90321 -0.64240139 -0.38955752 -0.28445535 -1.2531913 -409.90321 0 1073300 -409.90321 -409.90321 0.15712543 0.23093626 0.54043277 -0.29999273 -409.90321 0 1073400 -409.90321 -409.90321 0.40570133 0.51165343 0.38806111 0.31738946 -409.90321 0 1073500 -409.90321 -409.90321 -0.18667247 -0.096587195 -0.30311599 -0.16031422 -409.90321 0 1073600 -409.90321 -409.90321 -0.35517287 -0.4724224 -0.35810165 -0.23499457 -409.90321 0 1073700 -409.90321 -409.90321 -0.13371541 -0.30865423 -0.18372403 0.091232017 -409.90321 0 1073792 -409.90321 -409.90321 0.00044335237 -0.0018885235 0.00096130036 0.0022572802 -409.90321 0 Loop time of 1.18829 on 1 procs for 811 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899331904 -409.903212478 -409.903212478 Force two-norm initial, final = 0.796557 4.55282e-06 Force max component initial, final = 0.747646 1.93474e-06 Final line search alpha, max atom move = 1 1.93474e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98241 | 0.98241 | 0.98241 | 0.0 | 82.67 Neigh | 0.04811 | 0.04811 | 0.04811 | 0.0 | 4.05 Comm | 0.037105 | 0.037105 | 0.037105 | 0.0 | 3.12 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.012596 | 0.012596 | 0.012596 | 0.0 | 1.06 Other | | 0.1079 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073792 -409.98458 -409.98458 -308.93081 103.7775 -38.054183 -992.51576 -409.98458 0 1073800 -409.98803 -409.98803 22.573352 125.47653 -47.827411 -9.9290599 -409.98803 0 1073900 -409.98966 -409.98966 18.778672 49.806667 -51.275351 57.8047 -409.98966 0 1074000 -409.9897 -409.9897 1.6596308 5.6325395 1.0147279 -1.668375 -409.9897 0 1074100 -409.9897 -409.9897 0.68743086 3.245852 1.4729343 -2.6564938 -409.9897 0 1074200 -409.9897 -409.9897 -0.0033496061 -0.0046654219 -0.0059909673 0.00060757092 -409.9897 0 1074300 -409.9897 -409.9897 -0.0003880967 -0.00049511329 -0.00042969811 -0.00023947871 -409.9897 0 1074400 -409.9897 -409.9897 -1.5449752e-06 -1.2299448e-06 4.5660679e-07 -3.8615875e-06 -409.9897 0 1074500 -409.9897 -409.9897 -2.2493883e-08 -2.4333271e-08 -1.5534112e-08 -2.7614267e-08 -409.9897 0 1074600 -409.9897 -409.9897 6.5734833e-09 1.1209007e-08 9.8539236e-09 -1.3424802e-09 -409.9897 0 1074601 -409.9897 -409.9897 -5.9866699e-09 -4.2961894e-09 -2.2485843e-09 -1.1415236e-08 -409.9897 0 Loop time of 1.21474 on 1 procs for 809 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.984577872 -409.989701858 -409.989701858 Force two-norm initial, final = 0.894584 1.16866e-11 Force max component initial, final = 0.850322 9.7812e-12 Final line search alpha, max atom move = 1 9.7812e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95794 | 0.95794 | 0.95794 | 0.0 | 78.86 Neigh | 0.082372 | 0.082372 | 0.082372 | 0.0 | 6.78 Comm | 0.034345 | 0.034345 | 0.034345 | 0.0 | 2.83 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.07 Other | | 0.1391 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074601 -410.07856 -410.07856 -313.16363 164.94986 -52.741785 -1051.699 -410.07856 0 1074700 -410.08393 -410.08393 0.19074072 15.145506 5.6297468 -20.203031 -410.08393 0 1074800 -410.08395 -410.08395 1.8856058 4.0503762 1.0854738 0.52096737 -410.08395 0 1074900 -410.08395 -410.08395 2.1743288 0.71613688 0.86873997 4.9381096 -410.08395 0 1075000 -410.08396 -410.08396 1.4263074 1.6619761 1.1109763 1.5059697 -410.08396 0 1075100 -410.08396 -410.08396 -0.10940031 0.41231128 -0.27300087 -0.46751133 -410.08396 0 1075200 -410.08396 -410.08396 0.39719206 0.51297044 0.29590204 0.3827037 -410.08396 0 1075300 -410.08396 -410.08396 0.012953987 0.019777423 -0.0094473683 0.028531908 -410.08396 0 1075400 -410.08396 -410.08396 -1.9023557e-05 -0.00012895255 0.00041888967 -0.00034700779 -410.08396 0 1075500 -410.08396 -410.08396 -1.4472909e-08 2.331247e-09 -1.8502863e-08 -2.724711e-08 -410.08396 0 1075600 -410.08396 -410.08396 1.3498445e-09 -1.4603231e-08 3.3559525e-08 -1.4906761e-08 -410.08396 0 1075698 -410.08396 -410.08396 -1.8613865e-09 1.4124465e-09 -3.0706218e-09 -3.9259842e-09 -410.08396 0 Loop time of 1.56396 on 1 procs for 1097 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078561215 -410.083955609 -410.083955609 Force two-norm initial, final = 0.953949 4.85504e-12 Force max component initial, final = 0.900714 3.36298e-12 Final line search alpha, max atom move = 1 3.36298e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3638 | 1.3638 | 1.3638 | 0.0 | 87.20 Neigh | 0.061974 | 0.061974 | 0.061974 | 0.0 | 3.96 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 2.51 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.07 Other | | 0.09762 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075698 -410.17497 -410.17497 -309.41229 145.67788 -27.409838 -1046.5049 -410.17497 0 1075700 -410.17532 -410.17532 -114.80472 -184.59303 -191.3272 31.506077 -410.17532 0 1075800 -410.18045 -410.18045 -34.106811 -43.211072 -12.910615 -46.198745 -410.18045 0 1075900 -410.18048 -410.18048 -0.012362765 0.95158976 -2.7444758 1.7557978 -410.18048 0 1076000 -410.18048 -410.18048 1.5161968 0.75549404 1.6316134 2.161483 -410.18048 0 1076100 -410.18048 -410.18048 0.043011352 -0.51712027 0.27614056 0.37001377 -410.18048 0 1076200 -410.18048 -410.18048 0.022997193 -0.1136305 0.100723 0.081899084 -410.18048 0 1076300 -410.18048 -410.18048 0.0014610859 0.0026154237 0.00078801697 0.00097981698 -410.18048 0 1076400 -410.18048 -410.18048 0.00046739789 0.00058493754 0.00012071146 0.00069654467 -410.18048 0 1076500 -410.18048 -410.18048 -7.2928328e-08 -9.2395232e-08 -4.9124511e-08 -7.7265241e-08 -410.18048 0 1076600 -410.18048 -410.18048 5.3021473e-09 1.0527028e-08 3.4046383e-09 1.9747758e-09 -410.18048 0 1076700 -410.18048 -410.18048 2.9760968e-10 1.6658462e-09 -1.7168143e-09 9.4379712e-10 -410.18048 0 1076705 -410.18048 -410.18048 -4.0635901e-09 6.4877894e-10 -1.7241429e-09 -1.1115406e-08 -410.18048 0 Loop time of 1.45449 on 1 procs for 1007 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.174970206 -410.180480767 -410.180480767 Force two-norm initial, final = 0.947336 1.00798e-11 Force max component initial, final = 0.895993 9.5187e-12 Final line search alpha, max atom move = 1 9.5187e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 80.61 Neigh | 0.042375 | 0.042375 | 0.042375 | 0.0 | 2.91 Comm | 0.086293 | 0.086293 | 0.086293 | 0.0 | 5.93 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.07 Other | | 0.152 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076705 -410.26829 -410.26829 -229.42179 142.63164 51.223594 -882.1206 -410.26829 0 1076800 -410.273 -410.273 -3.0744701 -29.168963 21.361111 -1.4155575 -410.273 0 1076900 -410.27303 -410.27303 -4.6926573 -3.6101169 -9.0013878 -1.4664673 -410.27303 0 1077000 -410.27304 -410.27304 -0.12976273 0.46713861 -0.1077674 -0.74865939 -410.27304 0 1077100 -410.27304 -410.27304 0.311633 0.15837242 0.41056736 0.3659592 -410.27304 0 1077200 -410.27304 -410.27304 -0.1050908 -0.13684011 -0.078098948 -0.10033334 -410.27304 0 1077295 -410.27304 -410.27304 -0.00061430462 -0.00074823019 -0.00062031703 -0.00047436662 -410.27304 0 Loop time of 0.93068 on 1 procs for 590 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268287709 -410.27303727 -410.27303727 Force two-norm initial, final = 0.808648 9.94961e-07 Force max component initial, final = 0.755029 6.40127e-07 Final line search alpha, max atom move = 1 6.40127e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75082 | 0.75082 | 0.75082 | 0.0 | 80.67 Neigh | 0.058512 | 0.058512 | 0.058512 | 0.0 | 6.29 Comm | 0.045875 | 0.045875 | 0.045875 | 0.0 | 4.93 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.07 Other | | 0.0747 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077295 -410.35202 -410.35202 -227.30665 46.804342 67.59316 -796.31746 -410.35202 0 1077300 -410.35464 -410.35464 -112.49619 -64.794897 22.441322 -295.13499 -410.35464 0 1077400 -410.3556 -410.3556 -5.2256162 -3.6711261 -7.1574796 -4.848243 -410.3556 0 1077500 -410.35561 -410.35561 -0.23344789 -0.40901832 -0.13529023 -0.15603512 -410.35561 0 1077600 -410.35561 -410.35561 -0.020463406 -0.042645744 0.0012059667 -0.019950439 -410.35561 0 1077700 -410.35561 -410.35561 -0.00068485523 -0.00064587819 -0.00071769027 -0.00069099723 -410.35561 0 1077800 -410.35561 -410.35561 -1.6082453e-07 8.9127378e-07 1.0921632e-06 -2.4659106e-06 -410.35561 0 1077854 -410.35561 -410.35561 4.7402337e-10 5.3055451e-09 -3.9745926e-09 9.1117633e-11 -410.35561 0 Loop time of 0.823734 on 1 procs for 559 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352022054 -410.355608288 -410.355608288 Force two-norm initial, final = 0.724077 7.13048e-12 Force max component initial, final = 0.681417 4.53838e-12 Final line search alpha, max atom move = 1 4.53838e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67555 | 0.67555 | 0.67555 | 0.0 | 82.01 Neigh | 0.061292 | 0.061292 | 0.061292 | 0.0 | 7.44 Comm | 0.027156 | 0.027156 | 0.027156 | 0.0 | 3.30 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.07 Other | | 0.05904 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077854 -410.42027 -410.42027 -175.41765 -29.485787 107.2542 -604.02136 -410.42027 0 1077900 -410.4224 -410.4224 4.3760954 11.09702 35.527855 -33.496589 -410.4224 0 1078000 -410.42248 -410.42248 1.4244269 -0.73014698 2.3221652 2.6812626 -410.42248 0 1078100 -410.42248 -410.42248 0.010042577 0.089492133 0.33149347 -0.39085787 -410.42248 0 1078200 -410.42248 -410.42248 0.015748038 0.1065023 -0.082346633 0.023088448 -410.42248 0 1078300 -410.42248 -410.42248 -1.2853784e-05 -0.00019070609 0.00021139844 -5.9253699e-05 -410.42248 0 Loop time of 0.641458 on 1 procs for 446 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420271929 -410.422483553 -410.422483553 Force two-norm initial, final = 0.557475 3.65905e-07 Force max component initial, final = 0.516766 1.80819e-07 Final line search alpha, max atom move = 1 1.80819e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51812 | 0.51812 | 0.51812 | 0.0 | 80.77 Neigh | 0.063498 | 0.063498 | 0.063498 | 0.0 | 9.90 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 1.85 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.06 Other | | 0.04749 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078300 -410.46651 -410.46651 -134.26972 -119.33962 175.18033 -458.64987 -410.46651 0 1078400 -410.46762 -410.46762 -1.0001225 -4.1166072 -4.527551 5.6437906 -410.46762 0 1078500 -410.46763 -410.46763 0.20321651 0.43830988 0.15065698 0.020682658 -410.46763 0 1078600 -410.46763 -410.46763 0.29746609 0.13413088 0.61997728 0.13829011 -410.46763 0 1078700 -410.46763 -410.46763 0.02970212 0.021380276 0.039720715 0.028005368 -410.46763 0 1078800 -410.46763 -410.46763 0.0016098983 -0.0094313469 0.01055628 0.0037047616 -410.46763 0 1078838 -410.46763 -410.46763 -0.0027943657 -0.0035054405 -0.0024007439 -0.0024769129 -410.46763 0 Loop time of 0.777546 on 1 procs for 538 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466511717 -410.467628201 -410.467628201 Force two-norm initial, final = 0.450575 4.29325e-06 Force max component initial, final = 0.392337 2.99837e-06 Final line search alpha, max atom move = 1 2.99837e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66995 | 0.66995 | 0.66995 | 0.0 | 86.16 Neigh | 0.024045 | 0.024045 | 0.024045 | 0.0 | 3.09 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 3.82 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.07 Other | | 0.05317 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078838 -410.48725 -410.48725 -60.859425 -203.04039 218.63926 -198.17714 -410.48725 0 1078900 -410.4875 -410.4875 -1.0418426 2.2361409 -2.262966 -3.0987028 -410.4875 0 1079000 -410.4875 -410.4875 3.7829666 2.1564408 3.7644864 5.4279725 -410.4875 0 1079100 -410.48751 -410.48751 -0.20472446 -0.23782793 0.5268906 -0.90323604 -410.48751 0 1079200 -410.48751 -410.48751 0.2463253 0.25226734 0.28557888 0.20112967 -410.48751 0 1079300 -410.48751 -410.48751 0.03385811 0.074742308 0.067569143 -0.04073712 -410.48751 0 1079400 -410.48751 -410.48751 -0.01096822 0.044099339 0.012991051 -0.08999505 -410.48751 0 1079500 -410.48751 -410.48751 -0.011380874 0.023929057 -0.11698558 0.058913906 -410.48751 0 1079600 -410.48751 -410.48751 0.00041405245 0.0056191331 -0.0016398604 -0.0027371153 -410.48751 0 1079700 -410.48751 -410.48751 3.6748226e-05 -0.00021644031 0.00043937671 -0.00011269172 -410.48751 0 1079800 -410.48751 -410.48751 6.1254369e-05 8.1532339e-05 3.2155269e-05 7.0075498e-05 -410.48751 0 1079815 -410.48751 -410.48751 -5.1922019e-07 -3.3518443e-06 1.8102105e-07 1.6131627e-06 -410.48751 0 Loop time of 1.33636 on 1 procs for 977 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487249012 -410.487505376 -410.487505376 Force two-norm initial, final = 0.311828 1.09114e-08 Force max component initial, final = 0.187007 2.86719e-09 Final line search alpha, max atom move = 1 2.86719e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1862 | 1.1862 | 1.1862 | 0.0 | 88.76 Neigh | 0.0098 | 0.0098 | 0.0098 | 0.0 | 0.73 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 1.69 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.07 Other | | 0.1166 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079815 -410.48283 -410.48283 11.575888 -273.49944 252.28807 55.93903 -410.48283 0 1079900 -410.48292 -410.48292 0.70084804 3.6835688 -1.6609121 0.079887355 -410.48292 0 1080000 -410.48292 -410.48292 -0.45701037 -0.066067656 -1.0173414 -0.28762203 -410.48292 0 1080100 -410.48292 -410.48292 -0.081689711 -0.18034093 -0.017884539 -0.04684366 -410.48292 0 1080200 -410.48292 -410.48292 -0.010957282 -0.0028069731 -0.00078328022 -0.029281594 -410.48292 0 1080300 -410.48292 -410.48292 -1.1469781e-05 -0.0001147806 9.6791166e-05 -1.641991e-05 -410.48292 0 1080400 -410.48292 -410.48292 -1.0974348e-07 -2.0271048e-07 -8.6957501e-07 7.4305507e-07 -410.48292 0 1080500 -410.48292 -410.48292 -4.3426136e-08 -7.0914539e-08 -2.3272039e-08 -3.6091828e-08 -410.48292 0 1080551 -410.48292 -410.48292 2.3021854e-09 1.5529226e-09 -4.7190303e-10 5.8255365e-09 -410.48292 0 Loop time of 1.02258 on 1 procs for 736 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482828078 -410.482919927 -410.482919927 Force two-norm initial, final = 0.322793 7.78001e-12 Force max component initial, final = 0.23392 4.98238e-12 Final line search alpha, max atom move = 1 4.98238e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88841 | 0.88841 | 0.88841 | 0.0 | 86.88 Neigh | 0.019033 | 0.019033 | 0.019033 | 0.0 | 1.86 Comm | 0.029461 | 0.029461 | 0.029461 | 0.0 | 2.88 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.08483 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080551 -410.45745 -410.45745 73.88213 -321.49204 271.19987 271.93856 -410.45745 0 1080600 -410.45789 -410.45789 -6.2488681 -22.043465 -6.7039831 10.000844 -410.45789 0 1080700 -410.4579 -410.4579 0.39353021 0.348809 3.5215059 -2.6897242 -410.4579 0 1080800 -410.4579 -410.4579 0.13370501 0.16565575 0.014205845 0.22125343 -410.4579 0 1080900 -410.4579 -410.4579 0.18094241 0.17747761 0.24686314 0.11848649 -410.4579 0 1081000 -410.4579 -410.4579 0.036322896 0.088856677 -0.021196836 0.041308848 -410.4579 0 1081100 -410.4579 -410.4579 1.2446081e-05 4.6865208e-06 -1.4061614e-05 4.6713336e-05 -410.4579 0 1081200 -410.4579 -410.4579 2.5057944e-07 -4.0400064e-06 8.6064526e-07 3.9310995e-06 -410.4579 0 1081300 -410.4579 -410.4579 -1.1257542e-08 -4.7551701e-09 -9.8531881e-09 -1.9164267e-08 -410.4579 0 1081388 -410.4579 -410.4579 -9.2706096e-10 -3.4235946e-09 1.3777028e-09 -7.3529105e-10 -410.4579 0 Loop time of 1.15668 on 1 procs for 837 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457446183 -410.457899123 -410.457899123 Force two-norm initial, final = 0.435363 4.45312e-12 Force max component initial, final = 0.274969 2.92921e-12 Final line search alpha, max atom move = 1 2.92921e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98517 | 0.98517 | 0.98517 | 0.0 | 85.17 Neigh | 0.012066 | 0.012066 | 0.012066 | 0.0 | 1.04 Comm | 0.050989 | 0.050989 | 0.050989 | 0.0 | 4.41 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.09 Other | | 0.1073 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081388 -410.41773 -410.41773 72.587855 -352.42751 245.15335 325.03773 -410.41773 0 1081400 -410.4184 -410.4184 -5.5719405 -7.0109709 9.187764 -18.892615 -410.4184 0 1081500 -410.41849 -410.41849 -3.535815 -5.3704752 -6.8158367 1.5788669 -410.41849 0 1081600 -410.4185 -410.4185 -0.33286974 -0.83554896 -0.16986762 0.0068073432 -410.4185 0 1081700 -410.4185 -410.4185 0.055405197 -0.015890198 0.20517543 -0.023069646 -410.4185 0 1081800 -410.4185 -410.4185 -0.0049340938 0.0045977678 -0.026492527 0.0070924773 -410.4185 0 1081900 -410.4185 -410.4185 -0.0018429993 0.0022721815 -0.012589771 0.0047885917 -410.4185 0 1081994 -410.4185 -410.4185 -0.00018585331 0.00016160622 -0.00069298551 -2.6180644e-05 -410.4185 0 Loop time of 0.841099 on 1 procs for 606 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41773256 -410.418496153 -410.418496153 Force two-norm initial, final = 0.474013 6.76692e-07 Force max component initial, final = 0.301445 5.92657e-07 Final line search alpha, max atom move = 1 5.92657e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67627 | 0.67627 | 0.67627 | 0.0 | 80.40 Neigh | 0.044254 | 0.044254 | 0.044254 | 0.0 | 5.26 Comm | 0.045981 | 0.045981 | 0.045981 | 0.0 | 5.47 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.07387 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081994 -410.37017 -410.37017 103.16041 -347.11567 235.14224 421.45466 -410.37017 0 1082000 -410.37106 -410.37106 15.340308 -13.11554 -9.1073454 68.243809 -410.37106 0 1082100 -410.37145 -410.37145 -0.44257007 0.17193463 0.63629844 -2.1359433 -410.37145 0 1082200 -410.37145 -410.37145 0.14049227 0.47787407 -0.11621634 0.05981909 -410.37145 0 1082300 -410.37145 -410.37145 0.033181022 0.040364423 0.0045170558 0.054661586 -410.37145 0 1082362 -410.37145 -410.37145 0.00020203569 0.00022622096 0.00022362642 0.00015625969 -410.37145 0 Loop time of 0.532715 on 1 procs for 368 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370168081 -410.371453413 -410.371453413 Force two-norm initial, final = 0.526628 3.62787e-07 Force max component initial, final = 0.360508 1.93588e-07 Final line search alpha, max atom move = 1 1.93588e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45389 | 0.45389 | 0.45389 | 0.0 | 85.20 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 2.32 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 4.06 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.07 Other | | 0.04436 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 38 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082362 -410.32141 -410.32141 107.99864 -318.5847 206.89868 435.68196 -410.32141 0 1082400 -410.32254 -410.32254 11.729118 12.882287 14.42742 7.8776474 -410.32254 0 1082500 -410.32258 -410.32258 -0.15995272 -0.38836529 0.0099419621 -0.10143484 -410.32258 0 1082600 -410.32258 -410.32258 -0.41114458 -0.51088719 -0.62460115 -0.097945404 -410.32258 0 1082700 -410.32258 -410.32258 0.07838297 0.32017372 -0.068877561 -0.01614725 -410.32258 0 1082800 -410.32258 -410.32258 0.22966543 0.44575485 -0.099056323 0.34229777 -410.32258 0 1082900 -410.32258 -410.32258 0.014069215 0.015116407 0.011208904 0.015882335 -410.32258 0 1083000 -410.32258 -410.32258 0.00080938611 0.002785505 -0.001076065 0.00071871825 -410.32258 0 1083100 -410.32258 -410.32258 -7.6212151e-05 -6.307426e-05 -9.9544652e-05 -6.6017539e-05 -410.32258 0 1083200 -410.32258 -410.32258 -4.6247558e-09 -2.5140232e-08 -3.9321458e-08 5.0587422e-08 -410.32258 0 1083239 -410.32258 -410.32258 5.6548124e-08 4.5143557e-08 5.6221597e-08 6.8279217e-08 -410.32258 0 Loop time of 1.26301 on 1 procs for 877 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321406609 -410.322578902 -410.322578902 Force two-norm initial, final = 0.514189 8.56017e-11 Force max component initial, final = 0.372722 5.84054e-11 Final line search alpha, max atom move = 1 5.84054e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 83.28 Neigh | 0.015303 | 0.015303 | 0.015303 | 0.0 | 1.21 Comm | 0.061973 | 0.061973 | 0.061973 | 0.0 | 4.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.08 Other | | 0.1328 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083239 -410.27545 -410.27545 150.90755 -265.0719 202.79419 515.00037 -410.27545 0 1083300 -410.27667 -410.27667 2.9773009 -9.6466837 12.218404 6.3601828 -410.27667 0 1083400 -410.2767 -410.2767 -0.13327265 0.27807828 -0.092423798 -0.58547243 -410.2767 0 1083500 -410.2767 -410.2767 -0.36345471 -0.32276906 -0.077015798 -0.69057926 -410.2767 0 1083600 -410.2767 -410.2767 0.11271723 -0.12655074 0.57715365 -0.11245122 -410.2767 0 1083700 -410.2767 -410.2767 -0.0034683042 -0.00067735553 0.012310376 -0.022037933 -410.2767 0 1083800 -410.2767 -410.2767 -2.2684586e-05 -3.1563166e-05 -3.2113694e-05 -4.376897e-06 -410.2767 0 1083900 -410.2767 -410.2767 -4.4574275e-08 2.5471614e-06 -6.5513984e-06 3.8705142e-06 -410.2767 0 1083910 -410.2767 -410.2767 2.1797209e-08 -5.6982775e-07 1.0263552e-06 -3.9113585e-07 -410.2767 0 Loop time of 0.973784 on 1 procs for 671 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275450772 -410.27670355 -410.27670355 Force two-norm initial, final = 0.543176 1.39811e-09 Force max component initial, final = 0.440616 8.78132e-10 Final line search alpha, max atom move = 1 8.78132e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69258 | 0.69258 | 0.69258 | 0.0 | 71.12 Neigh | 0.058029 | 0.058029 | 0.058029 | 0.0 | 5.96 Comm | 0.045682 | 0.045682 | 0.045682 | 0.0 | 4.69 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.07 Other | | 0.1766 | | | 18.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083910 -410.23685 -410.23685 143.65824 -170.61868 163.75883 437.83457 -410.23685 0 1084000 -410.23776 -410.23776 0.80175914 -0.57701617 0.60974766 2.3725459 -410.23776 0 1084100 -410.23776 -410.23776 -0.048818418 -0.27654069 0.4129634 -0.28287796 -410.23776 0 1084200 -410.23776 -410.23776 -0.016554346 -0.15244262 0.082211483 0.020568103 -410.23776 0 1084247 -410.23776 -410.23776 0.0055401073 0.008565898 0.024681065 -0.016626641 -410.23776 0 Loop time of 0.481096 on 1 procs for 337 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.236854713 -410.237761209 -410.237761209 Force two-norm initial, final = 0.442255 2.67235e-05 Force max component initial, final = 0.374642 2.112e-05 Final line search alpha, max atom move = 1 2.112e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37865 | 0.37865 | 0.37865 | 0.0 | 78.71 Neigh | 0.028915 | 0.028915 | 0.028915 | 0.0 | 6.01 Comm | 0.0085361 | 0.0085361 | 0.0085361 | 0.0 | 1.77 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.08 Other | | 0.06457 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084247 -410.2084 -410.2084 117.27955 -103.98577 120.07485 335.74958 -410.2084 0 1084300 -410.20892 -410.20892 0.99926556 -24.548649 5.8212902 21.725156 -410.20892 0 1084400 -410.20894 -410.20894 1.1210008 0.55069955 0.65720698 2.1550959 -410.20894 0 1084500 -410.20894 -410.20894 -0.2157729 0.10204661 -0.19497902 -0.55438627 -410.20894 0 1084600 -410.20894 -410.20894 -0.023981748 1.0536119 -1.1230954 -0.0024617279 -410.20894 0 1084700 -410.20894 -410.20894 -0.0017880878 -0.016475722 0.0014691534 0.0096423052 -410.20894 0 1084800 -410.20894 -410.20894 0.00028797723 0.0011550829 -0.00012920046 -0.00016195073 -410.20894 0 1084900 -410.20894 -410.20894 4.8899047e-05 0.00014937898 -1.9067099e-05 1.6385257e-05 -410.20894 0 1085000 -410.20894 -410.20894 1.1501762e-07 1.9331478e-07 1.824727e-07 -3.0734641e-08 -410.20894 0 1085071 -410.20894 -410.20894 -1.0506416e-08 -1.2699691e-08 -5.3984935e-09 -1.3421065e-08 -410.20894 0 Loop time of 1.09744 on 1 procs for 824 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208402912 -410.208937659 -410.208937659 Force two-norm initial, final = 0.330714 1.69227e-11 Force max component initial, final = 0.287325 1.14848e-11 Final line search alpha, max atom move = 1 1.14848e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91627 | 0.91627 | 0.91627 | 0.0 | 83.49 Neigh | 0.044945 | 0.044945 | 0.044945 | 0.0 | 4.10 Comm | 0.031476 | 0.031476 | 0.031476 | 0.0 | 2.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.08 Other | | 0.1037 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085071 -410.19052 -410.19052 81.279611 -37.328655 68.707626 212.45986 -410.19052 0 1085100 -410.19071 -410.19071 -4.8958578 -34.242644 19.066833 0.48823781 -410.19071 0 1085200 -410.19073 -410.19073 2.1444811 3.1777739 2.2048812 1.0507882 -410.19073 0 1085300 -410.19073 -410.19073 0.2309849 0.12490922 0.27057172 0.29747377 -410.19073 0 1085400 -410.19073 -410.19073 0.023552892 0.12374014 0.030640069 -0.08372153 -410.19073 0 1085500 -410.19073 -410.19073 -0.00018164451 0.0011056185 -0.0041136824 0.0024631304 -410.19073 0 1085600 -410.19073 -410.19073 1.4072749e-06 9.2572923e-07 -5.0416964e-07 3.800265e-06 -410.19073 0 1085700 -410.19073 -410.19073 -1.3745761e-08 -8.010604e-07 1.0680862e-07 6.530145e-07 -410.19073 0 1085800 -410.19073 -410.19073 1.5081581e-08 1.9141275e-08 8.5964111e-09 1.7507058e-08 -410.19073 0 1085838 -410.19073 -410.19073 2.0851402e-08 3.0017131e-08 -1.7777078e-08 5.0314152e-08 -410.19073 0 Loop time of 1.07174 on 1 procs for 767 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190517155 -410.190725102 -410.190725102 Force two-norm initial, final = 0.201837 5.27373e-11 Force max component initial, final = 0.181835 4.30607e-11 Final line search alpha, max atom move = 1 4.30607e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90221 | 0.90221 | 0.90221 | 0.0 | 84.18 Neigh | 0.022142 | 0.022142 | 0.022142 | 0.0 | 2.07 Comm | 0.046772 | 0.046772 | 0.046772 | 0.0 | 4.36 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.08 Other | | 0.09964 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085838 -410.18474 -410.18474 42.232217 24.124855 22.836268 79.735528 -410.18474 0 1085900 -410.18478 -410.18478 -0.73454346 -4.8293508 -0.210753 2.8364734 -410.18478 0 1086000 -410.18478 -410.18478 0.036969946 0.10398957 -0.06337296 0.070293224 -410.18478 0 1086100 -410.18478 -410.18478 0.0076365816 -0.0020168996 0.018625597 0.0063010474 -410.18478 0 1086200 -410.18478 -410.18478 0.0003090457 0.001996774 -0.0013117643 0.00024212735 -410.18478 0 1086300 -410.18478 -410.18478 1.3304891e-09 -8.3577487e-09 3.8985155e-09 8.4507004e-09 -410.18478 0 1086330 -410.18478 -410.18478 1.8463956e-09 6.0661805e-10 3.3977145e-09 1.5348542e-09 -410.18478 0 Loop time of 0.69201 on 1 procs for 492 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.184744253 -410.184782906 -410.184782906 Force two-norm initial, final = 0.0777307 6.58396e-12 Force max component initial, final = 0.0682467 2.90827e-12 Final line search alpha, max atom move = 1 2.90827e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5972 | 0.5972 | 0.5972 | 0.0 | 86.30 Neigh | 0.011883 | 0.011883 | 0.011883 | 0.0 | 1.72 Comm | 0.011995 | 0.011995 | 0.011995 | 0.0 | 1.73 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.07 Other | | 0.07033 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086330 -410.19044 -410.19044 -38.481548 -9.8268265 -27.394984 -78.222832 -410.19044 0 1086400 -410.19048 -410.19048 -0.45275468 0.15350669 -2.689657 1.1778863 -410.19048 0 1086500 -410.19048 -410.19048 -0.18431716 -2.1866249 0.46649363 1.1671797 -410.19048 0 1086600 -410.19048 -410.19048 0.02208114 -1.2094448 0.065915972 1.2097722 -410.19048 0 1086700 -410.19048 -410.19048 0.41733397 0.63149685 0.28357823 0.33692684 -410.19048 0 1086800 -410.19048 -410.19048 0.00039920049 0.00049638999 -0.00049196342 0.0011931749 -410.19048 0 1086900 -410.19048 -410.19048 0.00011079726 -0.00027911139 -0.00028715511 0.00089865829 -410.19048 0 1087000 -410.19048 -410.19048 3.0439597e-06 1.8108385e-05 3.6499263e-06 -1.2626432e-05 -410.19048 0 1087032 -410.19048 -410.19048 1.3636161e-05 1.3245222e-05 1.5806958e-05 1.1856304e-05 -410.19048 0 Loop time of 0.909415 on 1 procs for 702 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190435549 -410.190481736 -410.190481736 Force two-norm initial, final = 0.0765172 2.27002e-08 Force max component initial, final = 0.0669543 1.35294e-08 Final line search alpha, max atom move = 1 1.35294e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.769 | 0.769 | 0.769 | 0.0 | 84.56 Neigh | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.20 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 3.39 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.08 Other | | 0.1068 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087032 -410.20811 -410.20811 -76.301197 48.915424 -71.75373 -206.06529 -410.20811 0 1087100 -410.20833 -410.20833 2.6888249 15.622145 -5.1781598 -2.3775104 -410.20833 0 1087200 -410.20834 -410.20834 0.47156487 0.57606829 -0.23046799 1.0690943 -410.20834 0 1087300 -410.20834 -410.20834 0.12781554 0.91494968 -1.1509588 0.61945578 -410.20834 0 1087400 -410.20834 -410.20834 -0.055095125 -0.03775571 -0.08340284 -0.044126824 -410.20834 0 1087496 -410.20834 -410.20834 -0.0010400671 -0.001773415 0.00051878175 -0.0018655679 -410.20834 0 Loop time of 0.678421 on 1 procs for 464 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208112932 -410.208335936 -410.208335936 Force two-norm initial, final = 0.200349 3.17226e-06 Force max component initial, final = 0.176375 1.59681e-06 Final line search alpha, max atom move = 1 1.59681e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56705 | 0.56705 | 0.56705 | 0.0 | 83.58 Neigh | 0.0079057 | 0.0079057 | 0.0079057 | 0.0 | 1.17 Comm | 0.024257 | 0.024257 | 0.024257 | 0.0 | 3.58 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.07 Other | | 0.07864 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087496 -410.23595 -410.23595 -106.75313 117.26624 -119.34291 -318.18271 -410.23595 0 1087500 -410.23612 -410.23612 -377.53761 -501.19191 -132.72707 -498.69384 -410.23612 0 1087600 -410.23648 -410.23648 -4.1299814 -9.8098377 -2.383731 -0.19637569 -410.23648 0 1087700 -410.23648 -410.23648 -2.1434354 -3.7321191 0.023815629 -2.7220028 -410.23648 0 1087800 -410.23649 -410.23649 -1.3548975 -0.30360687 -0.81965657 -2.9414292 -410.23649 0 1087900 -410.23649 -410.23649 -0.12121131 0.14847111 -0.24704391 -0.26506112 -410.23649 0 1088000 -410.23649 -410.23649 -0.0084686704 -0.017239236 0.011162742 -0.019329518 -410.23649 0 1088100 -410.23649 -410.23649 -0.00052499323 0.0016051194 -0.00094759972 -0.0022324993 -410.23649 0 1088200 -410.23649 -410.23649 -1.6687957e-06 -2.5563554e-06 8.0080647e-05 -8.2530679e-05 -410.23649 0 1088300 -410.23649 -410.23649 1.5793245e-08 1.3085107e-08 1.62313e-08 1.8063329e-08 -410.23649 0 1088400 -410.23649 -410.23649 -2.5292835e-09 -7.1964647e-09 -3.5463273e-09 3.1549414e-09 -410.23649 0 1088422 -410.23649 -410.23649 6.0172503e-10 -8.1162094e-10 3.6202504e-09 -1.0034543e-09 -410.23649 0 Loop time of 1.28498 on 1 procs for 926 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235951868 -410.236487082 -410.236487082 Force two-norm initial, final = 0.320783 3.95787e-12 Force max component initial, final = 0.27232 3.09828e-12 Final line search alpha, max atom move = 1 3.09828e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 80.25 Neigh | 0.028251 | 0.028251 | 0.028251 | 0.0 | 2.20 Comm | 0.066582 | 0.066582 | 0.066582 | 0.0 | 5.18 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.07 Other | | 0.1578 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088422 -410.27337 -410.27337 -138.80993 164.00137 -162.16359 -418.26757 -410.27337 0 1088500 -410.27425 -410.27425 -3.2102958 -3.7007482 7.3249901 -13.255129 -410.27425 0 1088600 -410.27427 -410.27427 0.78558737 -0.27103981 1.8634024 0.76439953 -410.27427 0 1088700 -410.27427 -410.27427 0.23899373 0.10747606 0.14817124 0.46133389 -410.27427 0 1088800 -410.27427 -410.27427 0.17227889 0.23843873 -0.41597814 0.69437608 -410.27427 0 1088900 -410.27427 -410.27427 -0.003184928 -0.021632474 0.023573631 -0.011495941 -410.27427 0 1089000 -410.27427 -410.27427 -0.011283727 0.015652473 -0.062512489 0.013008834 -410.27427 0 1089100 -410.27427 -410.27427 -9.0771226e-05 0.00058731391 -0.00087859005 1.8962468e-05 -410.27427 0 1089200 -410.27427 -410.27427 -7.9846482e-08 5.7383282e-08 5.7335076e-07 -8.7027348e-07 -410.27427 0 1089234 -410.27427 -410.27427 -1.7004286e-08 2.6695046e-07 -5.5177886e-07 2.3381554e-07 -410.27427 0 Loop time of 1.07373 on 1 procs for 812 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273372119 -410.274266002 -410.274266002 Force two-norm initial, final = 0.425213 5.64799e-10 Force max component initial, final = 0.357945 4.7218e-10 Final line search alpha, max atom move = 1 4.7218e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87187 | 0.87187 | 0.87187 | 0.0 | 81.20 Neigh | 0.032238 | 0.032238 | 0.032238 | 0.0 | 3.00 Comm | 0.047299 | 0.047299 | 0.047299 | 0.0 | 4.41 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.08 Other | | 0.1214 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089234 -410.31734 -410.31734 -87.119268 280.95713 -177.28432 -365.03062 -410.31734 0 1089300 -410.31828 -410.31828 -5.4610265 0.69323042 -7.9742444 -9.1020657 -410.31828 0 1089400 -410.31829 -410.31829 -1.2758205 -2.1534323 -1.1172229 -0.55680633 -410.31829 0 1089500 -410.31829 -410.31829 -1.0002789 -0.17159954 -1.2181433 -1.611094 -410.31829 0 1089600 -410.31829 -410.31829 0.5459786 0.90160217 0.61332105 0.12301257 -410.31829 0 1089700 -410.31829 -410.31829 0.54791773 0.40771245 0.33780114 0.8982396 -410.31829 0 1089800 -410.31829 -410.31829 -0.1126879 0.12094985 -0.27527225 -0.1837413 -410.31829 0 1089900 -410.31829 -410.31829 0.0012491538 0.060613511 -0.043329878 -0.013536172 -410.31829 0 1090000 -410.31829 -410.31829 0.0083441061 0.0011359753 0.20761213 -0.18371578 -410.31829 0 1090100 -410.31829 -410.31829 0.0027742953 0.00049940255 0.0045666724 0.003256811 -410.31829 0 1090200 -410.31829 -410.31829 1.7432045e-06 -1.3885432e-06 -3.6206103e-06 1.0238767e-05 -410.31829 0 1090300 -410.31829 -410.31829 -1.0415338e-08 3.057182e-07 4.3929318e-07 -7.7625739e-07 -410.31829 0 1090400 -410.31829 -410.31829 1.6896344e-09 3.6745948e-09 3.4435692e-09 -2.0492608e-09 -410.31829 0 1090409 -410.31829 -410.31829 -3.2560962e-09 4.6574128e-10 -4.8784065e-09 -5.3556233e-09 -410.31829 0 Loop time of 1.58957 on 1 procs for 1175 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31733848 -410.318294512 -410.318294512 Force two-norm initial, final = 0.440357 7.0042e-12 Force max component initial, final = 0.31235 4.58317e-12 Final line search alpha, max atom move = 1 4.58317e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 79.58 Neigh | 0.052157 | 0.052157 | 0.052157 | 0.0 | 3.28 Comm | 0.083617 | 0.083617 | 0.083617 | 0.0 | 5.26 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.07 Other | | 0.1874 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090409 -410.36373 -410.36373 -143.91343 283.22684 -213.26885 -501.69829 -410.36373 0 1090500 -410.36513 -410.36513 6.4374288 -2.9117137 -10.534959 32.758959 -410.36513 0 1090600 -410.36514 -410.36514 2.9473229 0.089483707 1.1105016 7.6419834 -410.36514 0 1090700 -410.36514 -410.36514 0.24949431 -0.016647541 0.35810006 0.40703041 -410.36514 0 1090800 -410.36514 -410.36514 0.11737705 0.11460392 0.14325513 0.094272107 -410.36514 0 1090900 -410.36514 -410.36514 0.025333945 0.10820139 -0.082855143 0.050655591 -410.36514 0 1091000 -410.36514 -410.36514 2.7567727e-05 -0.00094804889 0.0010388582 -8.1061194e-06 -410.36514 0 1091087 -410.36514 -410.36514 -4.4277199e-06 -1.8467016e-06 -2.8151794e-06 -8.6212788e-06 -410.36514 0 Loop time of 1.0142 on 1 procs for 678 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363734523 -410.365143393 -410.365143393 Force two-norm initial, final = 0.544035 9.21312e-09 Force max component initial, final = 0.429259 7.37747e-09 Final line search alpha, max atom move = 1 7.37747e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82845 | 0.82845 | 0.82845 | 0.0 | 81.69 Neigh | 0.045367 | 0.045367 | 0.045367 | 0.0 | 4.47 Comm | 0.043207 | 0.043207 | 0.043207 | 0.0 | 4.26 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.08 Other | | 0.09629 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091087 -410.40954 -410.40954 -134.34136 310.61032 -237.30717 -476.32723 -410.40954 0 1091100 -410.41058 -410.41058 17.349964 15.630336 22.43628 13.983276 -410.41058 0 1091200 -410.41075 -410.41075 1.166917 1.2245153 5.4000811 -3.1238454 -410.41075 0 1091300 -410.41075 -410.41075 0.049258915 0.35689909 0.99717483 -1.2062972 -410.41075 0 1091400 -410.41075 -410.41075 -0.060768571 0.18905672 -0.41695079 0.04558835 -410.41075 0 1091500 -410.41075 -410.41075 0.00030219832 0.0010510255 -0.00075839939 0.00061396886 -410.41075 0 1091600 -410.41075 -410.41075 -5.0959726e-08 -7.5761631e-07 7.4212196e-07 -1.3738483e-07 -410.41075 0 1091700 -410.41075 -410.41075 -2.9901323e-08 4.5752706e-08 -4.0816952e-08 -9.4639723e-08 -410.41075 0 1091721 -410.41075 -410.41075 -1.1879485e-08 -3.0090865e-08 1.5635907e-09 -7.1111817e-09 -410.41075 0 Loop time of 0.906678 on 1 procs for 634 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409538083 -410.410752966 -410.410752966 Force two-norm initial, final = 0.543499 2.68958e-11 Force max component initial, final = 0.40749 2.57319e-11 Final line search alpha, max atom move = 1 2.57319e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68547 | 0.68547 | 0.68547 | 0.0 | 75.60 Neigh | 0.045148 | 0.045148 | 0.045148 | 0.0 | 4.98 Comm | 0.044429 | 0.044429 | 0.044429 | 0.0 | 4.90 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.016796 | 0.016796 | 0.016796 | 0.0 | 1.85 Other | | 0.1147 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091721 -410.4473 -410.4473 -108.57249 323.39916 -259.46454 -389.65209 -410.4473 0 1091800 -410.44815 -410.44815 -0.88544982 -1.9220232 0.45976392 -1.1940902 -410.44815 0 1091900 -410.44816 -410.44816 -0.36042403 1.444232 -2.0945207 -0.43098336 -410.44816 0 1092000 -410.44816 -410.44816 -0.00022680323 -0.0013999065 -0.0018077082 0.002527205 -410.44816 0 1092048 -410.44816 -410.44816 -0.00025702419 -0.00023621927 -0.00026516761 -0.00026968569 -410.44816 0 Loop time of 0.476941 on 1 procs for 327 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447300346 -410.448158857 -410.448158857 Force two-norm initial, final = 0.498689 4.53343e-07 Force max component initial, final = 0.333304 2.30712e-07 Final line search alpha, max atom move = 1 2.30712e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39427 | 0.39427 | 0.39427 | 0.0 | 82.67 Neigh | 0.019192 | 0.019192 | 0.019192 | 0.0 | 4.02 Comm | 0.009038 | 0.009038 | 0.009038 | 0.0 | 1.89 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.07 Other | | 0.05405 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092048 -410.46968 -410.46968 -62.588199 302.79605 -258.9999 -231.56075 -410.46968 0 1092100 -410.47003 -410.47003 -3.8267969 2.0943418 -21.900799 8.3260669 -410.47003 0 1092200 -410.47004 -410.47004 -4.9327531 -7.3148645 -0.85609322 -6.6273014 -410.47004 0 1092300 -410.47004 -410.47004 0.1941201 0.3170526 0.03905838 0.2262493 -410.47004 0 1092400 -410.47004 -410.47004 0.0080160351 0.047123796 0.0041986663 -0.027274357 -410.47004 0 1092500 -410.47004 -410.47004 -0.00023855044 0.00036675956 0.00063667113 -0.001719082 -410.47004 0 1092600 -410.47004 -410.47004 -5.8840211e-05 -0.00011307106 -2.8748798e-06 -6.0574693e-05 -410.47004 0 1092700 -410.47004 -410.47004 -8.1418558e-06 -8.9497357e-06 -8.0285785e-06 -7.4472533e-06 -410.47004 0 1092800 -410.47004 -410.47004 -8.1728665e-09 -2.0881921e-08 -1.1762351e-08 8.1256727e-09 -410.47004 0 1092803 -410.47004 -410.47004 1.852664e-08 1.9702614e-07 -3.4446179e-07 2.0301556e-07 -410.47004 0 Loop time of 1.01231 on 1 procs for 755 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469683104 -410.470041614 -410.470041614 Force two-norm initial, final = 0.399795 4.13309e-10 Force max component initial, final = 0.258986 2.94671e-10 Final line search alpha, max atom move = 1 2.94671e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81619 | 0.81619 | 0.81619 | 0.0 | 80.63 Neigh | 0.0096588 | 0.0096588 | 0.0096588 | 0.0 | 0.95 Comm | 0.058148 | 0.058148 | 0.058148 | 0.0 | 5.74 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.1274 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092803 -410.47118 -410.47118 -25.127526 249.69321 -256.11161 -68.964179 -410.47118 0 1092900 -410.47125 -410.47125 -0.43399187 0.77084478 -1.9999297 -0.072890701 -410.47125 0 1093000 -410.47125 -410.47125 -0.75876599 -0.98666198 -2.4729209 1.1832849 -410.47125 0 1093100 -410.47125 -410.47125 -0.29617326 0.35607404 -0.70790141 -0.5366924 -410.47125 0 1093200 -410.47125 -410.47125 -0.088547799 -0.24518767 0.76363556 -0.78409129 -410.47125 0 1093300 -410.47125 -410.47125 -0.0355115 -0.12160236 0.061895449 -0.046827587 -410.47125 0 1093400 -410.47125 -410.47125 -0.024716232 -0.056093762 -0.035993436 0.017938503 -410.47125 0 1093500 -410.47125 -410.47125 -0.0070745644 -0.017459658 -0.0066134392 0.0028494039 -410.47125 0 1093600 -410.47125 -410.47125 0.00023109937 0.00027300593 0.00022329194 0.00019700024 -410.47125 0 1093700 -410.47125 -410.47125 1.0758364e-05 1.8413866e-05 1.8629995e-05 -4.7687677e-06 -410.47125 0 1093800 -410.47125 -410.47125 7.2670416e-09 2.0888681e-08 9.6696892e-09 -8.7572452e-09 -410.47125 0 1093866 -410.47125 -410.47125 -4.9911854e-09 1.7590973e-08 2.5175927e-09 -3.5082122e-08 -410.47125 0 Loop time of 1.43346 on 1 procs for 1063 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471178701 -410.471251337 -410.471251337 Force two-norm initial, final = 0.312092 3.42935e-11 Force max component initial, final = 0.219045 3.00051e-11 Final line search alpha, max atom move = 1 3.00051e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1773 | 1.1773 | 1.1773 | 0.0 | 82.13 Neigh | 0.019695 | 0.019695 | 0.019695 | 0.0 | 1.37 Comm | 0.04054 | 0.04054 | 0.04054 | 0.0 | 2.83 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.016285 | 0.016285 | 0.016285 | 0.0 | 1.14 Other | | 0.1794 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093866 -410.44903 -410.44903 15.736092 161.07186 -230.27364 116.41006 -410.44903 0 1093900 -410.44929 -410.44929 2.4008906 3.7525782 -8.5815278 12.031621 -410.44929 0 1094000 -410.4493 -410.4493 1.3063047 0.74678523 1.8348354 1.3372933 -410.4493 0 1094100 -410.44931 -410.44931 -0.26690946 0.47093625 -0.84250834 -0.4291563 -410.44931 0 1094200 -410.44931 -410.44931 0.27326693 0.027396107 0.33535557 0.45704911 -410.44931 0 1094300 -410.44931 -410.44931 -0.024693899 -0.035174162 -0.01716961 -0.021737926 -410.44931 0 1094400 -410.44931 -410.44931 2.8458139e-06 3.5241484e-06 2.8524822e-06 2.1608112e-06 -410.44931 0 1094500 -410.44931 -410.44931 -4.6523268e-10 -3.2216791e-08 -5.1349356e-08 8.2170449e-08 -410.44931 0 1094600 -410.44931 -410.44931 -1.1528189e-08 -7.3591558e-09 -1.3482435e-08 -1.3742976e-08 -410.44931 0 1094665 -410.44931 -410.44931 2.8251732e-10 -3.2298626e-10 2.6725813e-10 9.0328008e-10 -410.44931 0 Loop time of 1.05681 on 1 procs for 799 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449025891 -410.449307019 -410.449307019 Force two-norm initial, final = 0.268517 1.47663e-12 Force max component initial, final = 0.196946 7.72511e-13 Final line search alpha, max atom move = 1 7.72511e-13 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8884 | 0.8884 | 0.8884 | 0.0 | 84.06 Neigh | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.45 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 3.29 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.08 Other | | 0.1067 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094665 -410.40196 -410.40196 189.76633 141.3628 -171.53184 599.46803 -410.40196 0 1094700 -410.40341 -410.40341 28.004303 74.563611 -14.033829 23.483126 -410.40341 0 1094800 -410.40352 -410.40352 -1.2503737 1.3102303 -3.6403102 -1.4210412 -410.40352 0 1094900 -410.40352 -410.40352 -0.14635403 0.18427827 -0.15363892 -0.46970144 -410.40352 0 1095000 -410.40352 -410.40352 -0.034125458 0.041063974 -0.14711286 0.0036725136 -410.40352 0 1095100 -410.40352 -410.40352 -0.0038964536 0.0074503638 0.023285904 -0.042425628 -410.40352 0 1095142 -410.40352 -410.40352 -1.624691e-05 1.6541798e-05 4.7255002e-05 -0.00011253753 -410.40352 0 Loop time of 0.687494 on 1 procs for 477 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401958451 -410.403520469 -410.403520469 Force two-norm initial, final = 0.567507 1.25615e-07 Force max component initial, final = 0.512714 9.62375e-08 Final line search alpha, max atom move = 1 9.62375e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52448 | 0.52448 | 0.52448 | 0.0 | 76.29 Neigh | 0.053591 | 0.053591 | 0.053591 | 0.0 | 7.80 Comm | 0.012928 | 0.012928 | 0.012928 | 0.0 | 1.88 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.07 Other | | 0.09589 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095142 -410.3332 -410.3332 230.76455 45.901701 -108.8653 755.25724 -410.3332 0 1095200 -410.33601 -410.33601 11.143023 47.118057 3.1526945 -16.841684 -410.33601 0 1095300 -410.33605 -410.33605 1.1497185 1.0964732 1.0878323 1.2648499 -410.33605 0 1095400 -410.33605 -410.33605 0.091863526 0.042709363 0.2060237 0.026857518 -410.33605 0 1095500 -410.33606 -410.33606 0.00061065829 -0.015767438 0.043692538 -0.026093124 -410.33606 0 1095600 -410.33606 -410.33606 -6.5369713e-06 1.3541352e-05 -2.2297442e-05 -1.0854824e-05 -410.33606 0 1095700 -410.33606 -410.33606 -6.9165747e-09 -1.4314452e-08 2.9521092e-09 -9.3873808e-09 -410.33606 0 1095800 -410.33606 -410.33606 -4.8825999e-09 -5.9573573e-09 -4.1662766e-09 -4.5241659e-09 -410.33606 0 1095817 -410.33606 -410.33606 -5.9197834e-09 -5.9602446e-09 -2.316112e-09 -9.4829936e-09 -410.33606 0 Loop time of 0.920163 on 1 procs for 675 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333204522 -410.336055015 -410.336055015 Force two-norm initial, final = 0.688767 1.04548e-11 Force max component initial, final = 0.646051 8.11041e-12 Final line search alpha, max atom move = 1 8.11041e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73998 | 0.73998 | 0.73998 | 0.0 | 80.42 Neigh | 0.038539 | 0.038539 | 0.038539 | 0.0 | 4.19 Comm | 0.016849 | 0.016849 | 0.016849 | 0.0 | 1.83 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.07 Other | | 0.124 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095817 -410.24901 -410.24901 282.39369 -39.697471 -68.74778 955.62634 -410.24901 0 1095900 -410.25325 -410.25325 -41.375816 0.30000107 -101.24777 -23.179678 -410.25325 0 1096000 -410.25335 -410.25335 0.53570806 -3.478122 5.6022265 -0.5169803 -410.25335 0 1096100 -410.25335 -410.25335 -0.079818045 -0.15852821 -0.10781718 0.026891248 -410.25335 0 1096200 -410.25335 -410.25335 -0.01042109 -0.010304208 -0.0062178915 -0.014741171 -410.25335 0 1096232 -410.25335 -410.25335 8.9443562e-05 -0.00093933617 -0.0015702892 0.0027779561 -410.25335 0 Loop time of 0.609402 on 1 procs for 415 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249011957 -410.2533514 -410.2533514 Force two-norm initial, final = 0.86306 5.7784e-06 Force max component initial, final = 0.817596 2.37622e-06 Final line search alpha, max atom move = 1 2.37622e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50329 | 0.50329 | 0.50329 | 0.0 | 82.59 Neigh | 0.050011 | 0.050011 | 0.050011 | 0.0 | 8.21 Comm | 0.023142 | 0.023142 | 0.023142 | 0.0 | 3.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.07 Other | | 0.03245 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096232 -410.15584 -410.15584 296.33592 -134.93268 -51.620935 1075.5614 -410.15584 0 1096300 -410.16108 -410.16108 -8.2216419 -21.502898 3.4425212 -6.6045491 -410.16108 0 1096400 -410.16115 -410.16115 -0.72892662 -0.30963826 2.636312 -4.5134536 -410.16115 0 1096500 -410.16115 -410.16115 -0.81304693 -1.2645659 -0.36537043 -0.80920445 -410.16115 0 1096600 -410.16115 -410.16115 -0.67537924 -0.94537749 -0.81780491 -0.26295531 -410.16115 0 1096700 -410.16115 -410.16115 -0.082349499 -0.088260733 -0.079310145 -0.079477621 -410.16115 0 1096800 -410.16115 -410.16115 -3.3129434e-05 -3.1496991e-05 1.2878943e-05 -8.0770253e-05 -410.16115 0 1096900 -410.16115 -410.16115 3.8167147e-08 3.0346806e-08 3.9320774e-08 4.483386e-08 -410.16115 0 1097000 -410.16115 -410.16115 6.4325456e-09 1.9227498e-08 -2.5567242e-09 2.6268629e-09 -410.16115 0 1097064 -410.16115 -410.16115 2.62738e-09 5.7676446e-10 3.0748152e-09 4.2305605e-09 -410.16115 0 Loop time of 1.17671 on 1 procs for 832 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155841714 -410.161151055 -410.161151055 Force two-norm initial, final = 0.975005 4.64069e-12 Force max component initial, final = 0.920419 3.61949e-12 Final line search alpha, max atom move = 1 3.61949e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93478 | 0.93478 | 0.93478 | 0.0 | 79.44 Neigh | 0.039877 | 0.039877 | 0.039877 | 0.0 | 3.39 Comm | 0.064893 | 0.064893 | 0.064893 | 0.0 | 5.51 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.08 Other | | 0.1361 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097064 -410.06006 -410.06006 310.78966 -178.39201 -23.189093 1133.9501 -410.06006 0 1097100 -410.06552 -410.06552 8.8299321 2.9574323 34.346923 -10.814559 -410.06552 0 1097200 -410.06589 -410.06589 4.2005435 6.8717124 5.4001378 0.32978028 -410.06589 0 1097300 -410.06589 -410.06589 0.13658883 -0.1699794 -0.047694902 0.62744081 -410.06589 0 1097400 -410.06589 -410.06589 0.37444766 0.95074694 0.10015357 0.07244246 -410.06589 0 1097500 -410.06589 -410.06589 0.095390299 0.05309027 0.1123571 0.12072353 -410.06589 0 1097600 -410.06589 -410.06589 0.0023420088 0.0052320896 -0.00033988702 0.0021338239 -410.06589 0 1097700 -410.06589 -410.06589 6.1530772e-06 -3.0746903e-05 3.97792e-05 9.4269347e-06 -410.06589 0 1097800 -410.06589 -410.06589 2.5829617e-07 -2.3108929e-06 2.611564e-07 2.824625e-06 -410.06589 0 1097834 -410.06589 -410.06589 -1.2038582e-08 -1.5160382e-07 1.6947117e-07 -5.3983103e-08 -410.06589 0 Loop time of 1.10119 on 1 procs for 770 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060060729 -410.065893272 -410.065893272 Force two-norm initial, final = 1.03005 2.01424e-10 Force max component initial, final = 0.97063 1.45098e-10 Final line search alpha, max atom move = 1 1.45098e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87143 | 0.87143 | 0.87143 | 0.0 | 79.14 Neigh | 0.068881 | 0.068881 | 0.068881 | 0.0 | 6.26 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 1.80 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0047529 | 0.0047529 | 0.0047529 | 0.0 | 0.43 Other | | 0.1361 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097834 -409.96789 -409.96789 330.85794 -192.64182 45.956415 1139.2592 -409.96789 0 1097900 -409.97352 -409.97352 15.871865 -98.825904 64.994537 81.446962 -409.97352 0 1098000 -409.97364 -409.97364 5.7937912 4.8244417 5.2470685 7.3098636 -409.97364 0 1098100 -409.97364 -409.97364 0.16207542 -0.43860228 -0.30377679 1.2286053 -409.97364 0 1098200 -409.97364 -409.97364 -0.95072039 -0.9598417 -0.60664712 -1.2856723 -409.97364 0 1098300 -409.97364 -409.97364 0.0012459849 0.0018523848 -0.030310654 0.032196224 -409.97364 0 1098366 -409.97364 -409.97364 0.00016998762 0.00012162431 0.00025127072 0.00013706783 -409.97364 0 Loop time of 0.754816 on 1 procs for 532 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.967886451 -409.973641094 -409.973641094 Force two-norm initial, final = 1.03612 1.70296e-06 Force max component initial, final = 0.97546 3.81854e-07 Final line search alpha, max atom move = 1 3.81854e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56183 | 0.56183 | 0.56183 | 0.0 | 74.43 Neigh | 0.06446 | 0.06446 | 0.06446 | 0.0 | 8.54 Comm | 0.026199 | 0.026199 | 0.026199 | 0.0 | 3.47 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.07 Other | | 0.1017 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098366 -410.0015 -410.0015 -133.67001 -20.014064 42.385103 -423.38106 -410.0015 0 1098400 -410.00212 -410.00212 -2.3844264 3.4860667 0.49362463 -11.132971 -410.00212 0 1098500 -410.00218 -410.00218 -0.7994726 2.0657308 -1.6627872 -2.8013614 -410.00218 0 1098600 -410.00218 -410.00218 1.3145646 1.1476074 1.3071758 1.4889104 -410.00218 0 1098700 -410.00218 -410.00218 0.021882431 0.020433876 0.011124859 0.034088557 -410.00218 0 1098800 -410.00218 -410.00218 -0.00018969439 -0.00059637978 0.00021704157 -0.00018974496 -410.00218 0 1098900 -410.00218 -410.00218 7.1553081e-08 8.8987196e-08 7.585915e-08 4.9812896e-08 -410.00218 0 1099000 -410.00218 -410.00218 6.053769e-10 -9.7554676e-10 3.2059429e-09 -4.1426546e-10 -410.00218 0 1099047 -410.00218 -410.00218 5.585711e-09 9.6327168e-10 4.0338424e-09 1.1760019e-08 -410.00218 0 Loop time of 0.964577 on 1 procs for 681 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001495803 -410.002179388 -410.002179388 Force two-norm initial, final = 0.376436 1.0742e-11 Force max component initial, final = 0.36263 1.00732e-11 Final line search alpha, max atom move = 1 1.00732e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80459 | 0.80459 | 0.80459 | 0.0 | 83.41 Neigh | 0.035236 | 0.035236 | 0.035236 | 0.0 | 3.65 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 1.84 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.08 Other | | 0.1061 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099047 -409.91343 -409.91343 301.66151 -169.62259 36.805022 1037.8021 -409.91343 0 1099100 -409.91823 -409.91823 30.124973 90.406281 -38.816943 38.785579 -409.91823 0 1099200 -409.91841 -409.91841 7.2419549 7.8546866 10.493392 3.3777854 -409.91841 0 1099300 -409.91841 -409.91841 0.24444059 -0.011158035 0.54464882 0.199831 -409.91841 0 1099400 -409.91841 -409.91841 0.51446056 -1.0174234 2.4299045 0.1309006 -409.91841 0 1099497 -409.91841 -409.91841 -9.9484798e-05 0.0035774877 0.0041924749 -0.0080684171 -409.91841 0 Loop time of 0.691299 on 1 procs for 450 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.913425784 -409.918411823 -409.918411823 Force two-norm initial, final = 0.94279 1.09407e-05 Force max component initial, final = 0.888778 6.90874e-06 Final line search alpha, max atom move = 1 6.90874e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51854 | 0.51854 | 0.51854 | 0.0 | 75.01 Neigh | 0.032142 | 0.032142 | 0.032142 | 0.0 | 4.65 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 4.16 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.07 Other | | 0.1113 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099497 -409.8414 -409.8414 229.14249 -200.07955 -24.684278 912.19131 -409.8414 0 1099500 -409.84252 -409.84252 375.7975 380.5877 -494.29553 1241.1003 -409.84252 0 1099600 -409.84535 -409.84535 26.765017 9.2539208 35.976655 35.064475 -409.84535 0 1099700 -409.84537 -409.84537 -1.6547105 0.12214296 -5.5977549 0.51148041 -409.84537 0 1099800 -409.84537 -409.84537 -0.031911557 -0.32918257 0.44334345 -0.20989556 -409.84537 0 1099900 -409.84537 -409.84537 -0.024771266 -0.030464369 -0.041448458 -0.0024009699 -409.84537 0 1100000 -409.84537 -409.84537 0.0066235077 0.0062550695 0.0071403151 0.0064751386 -409.84537 0 1100055 -409.84537 -409.84537 -0.0006017071 0.00025325463 0.0019570394 -0.0040154153 -409.84537 0 Loop time of 0.79888 on 1 procs for 558 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.841402958 -409.845370704 -409.845370704 Force two-norm initial, final = 0.835451 6.65975e-06 Force max component initial, final = 0.781453 3.43938e-06 Final line search alpha, max atom move = 1 3.43938e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67705 | 0.67705 | 0.67705 | 0.0 | 84.75 Neigh | 0.064766 | 0.064766 | 0.064766 | 0.0 | 8.11 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 1.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.07 Other | | 0.04147 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100055 -409.78095 -409.78095 203.13757 -184.39054 10.314742 783.48852 -409.78095 0 1100100 -409.7835 -409.7835 -2.8887237 -5.5502998 -3.5977219 0.4818506 -409.7835 0 1100200 -409.78358 -409.78358 -3.591783 -4.4920854 -2.8529281 -3.4303356 -409.78358 0 1100300 -409.78358 -409.78358 -2.1196417 -0.9951605 -2.9337685 -2.4299961 -409.78358 0 1100400 -409.78358 -409.78358 0.2684051 0.11293756 0.53683729 0.15544046 -409.78358 0 1100500 -409.78358 -409.78358 0.0096401353 0.0081105706 0.0073748763 0.013434959 -409.78358 0 1100600 -409.78358 -409.78358 8.1335995e-05 0.001472979 -0.00076911595 -0.00045985512 -409.78358 0 1100700 -409.78358 -409.78358 0.00011745919 0.00014082015 0.00011630365 9.5253788e-05 -409.78358 0 1100800 -409.78358 -409.78358 1.4797206e-08 7.5317559e-07 5.2706241e-07 -1.2358464e-06 -409.78358 0 1100899 -409.78358 -409.78358 -2.0003359e-09 -6.7404262e-09 2.6832235e-10 4.7109627e-10 -409.78358 0 Loop time of 1.19667 on 1 procs for 844 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.780945849 -409.783579783 -409.783579783 Force two-norm initial, final = 0.719479 7.97305e-12 Force max component initial, final = 0.671378 5.77796e-12 Final line search alpha, max atom move = 1 5.77796e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9965 | 0.9965 | 0.9965 | 0.0 | 83.27 Neigh | 0.036892 | 0.036892 | 0.036892 | 0.0 | 3.08 Comm | 0.064649 | 0.064649 | 0.064649 | 0.0 | 5.40 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.08 Other | | 0.09758 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100899 -409.7314 -409.7314 174.26129 -143.57342 21.424657 644.93263 -409.7314 0 1100900 -409.7315 -409.7315 -209.84851 -277.35764 -215.3075 -136.88038 -409.7315 0 1101000 -409.73318 -409.73318 -0.44827925 7.4676604 -7.8452731 -0.96722507 -409.73318 0 1101100 -409.73318 -409.73318 1.2678178 -0.74753793 1.4938277 3.0571637 -409.73318 0 1101200 -409.73318 -409.73318 0.029462204 0.40766001 0.14664273 -0.46591612 -409.73318 0 1101300 -409.73318 -409.73318 -0.013885674 -0.063087108 -0.10048365 0.12191373 -409.73318 0 1101400 -409.73318 -409.73318 -0.0026804866 -0.0011924905 0.036732666 -0.043581635 -409.73318 0 1101500 -409.73318 -409.73318 -0.0037354965 0.0050361473 -0.0037800824 -0.012462554 -409.73318 0 1101600 -409.73318 -409.73318 -0.0034620229 -0.0053369661 0.0005828593 -0.0056319619 -409.73318 0 1101700 -409.73318 -409.73318 -1.4852829e-05 -1.5635861e-05 -1.5282436e-05 -1.364019e-05 -409.73318 0 1101800 -409.73318 -409.73318 4.7041928e-09 7.1018256e-08 -1.6330836e-08 -4.0574842e-08 -409.73318 0 1101814 -409.73318 -409.73318 -3.4323454e-09 5.5637844e-09 4.6061491e-09 -2.046697e-08 -409.73318 0 Loop time of 1.28939 on 1 procs for 915 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.731396043 -409.733180745 -409.733180745 Force two-norm initial, final = 0.590783 5.70595e-11 Force max component initial, final = 0.552764 1.75405e-11 Final line search alpha, max atom move = 1 1.75405e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 79.88 Neigh | 0.015423 | 0.015423 | 0.015423 | 0.0 | 1.20 Comm | 0.097264 | 0.097264 | 0.097264 | 0.0 | 7.54 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.08 Other | | 0.1455 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101814 -409.69391 -409.69391 132.87699 -105.57003 17.066362 487.13463 -409.69391 0 1101900 -409.69493 -409.69493 1.3268871 1.4087109 0.52821385 2.0437365 -409.69493 0 1102000 -409.69493 -409.69493 -0.07877415 0.50683593 0.077721265 -0.82087964 -409.69493 0 1102100 -409.69493 -409.69493 -0.0067689978 -0.06509434 0.015478149 0.029309198 -409.69493 0 1102200 -409.69493 -409.69493 0.019671297 0.039429315 0.0023224529 0.017262122 -409.69493 0 1102300 -409.69493 -409.69493 8.4390954e-07 8.6665392e-07 8.479537e-07 8.17121e-07 -409.69493 0 1102400 -409.69493 -409.69493 -1.8863576e-08 -4.8983774e-10 -2.8489757e-08 -2.7611134e-08 -409.69493 0 1102466 -409.69493 -409.69493 -1.1071662e-09 2.234652e-09 1.8081199e-09 -7.3642706e-09 -409.69493 0 Loop time of 0.91081 on 1 procs for 652 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.693909284 -409.694933922 -409.694933922 Force two-norm initial, final = 0.445688 6.90536e-12 Force max component initial, final = 0.417593 6.31261e-12 Final line search alpha, max atom move = 1 6.31261e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69759 | 0.69759 | 0.69759 | 0.0 | 76.59 Neigh | 0.030899 | 0.030899 | 0.030899 | 0.0 | 3.39 Comm | 0.055606 | 0.055606 | 0.055606 | 0.0 | 6.11 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.07 Other | | 0.1259 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102466 -409.66878 -409.66878 89.996399 -63.480724 10.974293 322.49563 -409.66878 0 1102500 -409.66921 -409.66921 -8.5494008 -2.4955452 -16.75285 -6.3998073 -409.66921 0 1102600 -409.66924 -409.66924 1.6225581 0.43958235 1.7246354 2.7034564 -409.66924 0 1102700 -409.66924 -409.66924 0.14764001 -0.04126998 -0.3216938 0.80588381 -409.66924 0 1102800 -409.66924 -409.66924 0.11697546 0.23017814 0.2713623 -0.15061407 -409.66924 0 1102900 -409.66924 -409.66924 0.025573498 0.028711194 0.041606575 0.0064027235 -409.66924 0 1102982 -409.66924 -409.66924 0.0001673941 0.0003606998 0.00086351639 -0.0007220339 -409.66924 0 Loop time of 0.720743 on 1 procs for 516 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.668779187 -409.669236511 -409.669236511 Force two-norm initial, final = 0.294082 1.75043e-06 Force max component initial, final = 0.276496 7.40413e-07 Final line search alpha, max atom move = 1 7.40413e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63066 | 0.63066 | 0.63066 | 0.0 | 87.50 Neigh | 0.014551 | 0.014551 | 0.014551 | 0.0 | 2.02 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 2.85 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.07 Other | | 0.05439 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102982 -409.65703 -409.65703 86.428048 72.157159 5.2005124 181.92647 -409.65703 0 1103000 -409.65718 -409.65718 2.4804916 17.244029 4.3873492 -14.189903 -409.65718 0 1103100 -409.65719 -409.65719 0.58877831 0.13789594 2.5606097 -0.93217072 -409.65719 0 1103200 -409.65719 -409.65719 0.21574385 0.12433375 0.052529433 0.47036837 -409.65719 0 1103300 -409.65719 -409.65719 0.053091748 0.0050301079 -0.016779299 0.17102444 -409.65719 0 1103400 -409.65719 -409.65719 -0.006678677 -0.0053729505 -0.0010233171 -0.013639763 -409.65719 0 1103500 -409.65719 -409.65719 -4.6338608e-07 -1.984825e-05 1.6808678e-05 1.649414e-06 -409.65719 0 1103600 -409.65719 -409.65719 -1.4886227e-08 1.857955e-08 -4.6365265e-08 -1.6872965e-08 -409.65719 0 1103611 -409.65719 -409.65719 8.1629201e-09 1.1535264e-08 1.0601369e-08 2.3521276e-09 -409.65719 0 Loop time of 0.857727 on 1 procs for 629 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.65703298 -409.65718837 -409.65718837 Force two-norm initial, final = 0.174689 1.54292e-11 Force max component initial, final = 0.155992 9.89128e-12 Final line search alpha, max atom move = 1 9.89128e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69977 | 0.69977 | 0.69977 | 0.0 | 81.58 Neigh | 0.0065336 | 0.0065336 | 0.0065336 | 0.0 | 0.76 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 3.56 Output | 0.015765 | 0.015765 | 0.015765 | 0.0 | 1.84 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.08 Other | | 0.1045 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103611 -409.65845 -409.65845 -4.2290738 6.9326632 -2.8085319 -16.811353 -409.65845 0 1103700 -409.65846 -409.65846 -2.1088506 -2.2031612 -2.5550251 -1.5683655 -409.65846 0 1103800 -409.65846 -409.65846 0.20111215 0.097722538 0.3426045 0.16300943 -409.65846 0 1103900 -409.65846 -409.65846 -0.0015934159 -0.018780246 -0.0045363666 0.018536365 -409.65846 0 1104000 -409.65846 -409.65846 -0.00023032083 -0.00020499042 -0.00029800337 -0.0001879687 -409.65846 0 1104100 -409.65846 -409.65846 3.8655964e-09 4.9820719e-09 4.401067e-09 2.2136504e-09 -409.65846 0 1104114 -409.65846 -409.65846 1.0123451e-09 2.8124129e-09 2.923652e-09 -2.6990296e-09 -409.65846 0 Loop time of 0.697619 on 1 procs for 503 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658453603 -409.658464038 -409.658464038 Force two-norm initial, final = 0.0200732 4.63708e-12 Force max component initial, final = 0.014416 2.50708e-12 Final line search alpha, max atom move = 1 2.50708e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60649 | 0.60649 | 0.60649 | 0.0 | 86.94 Neigh | 0.0067089 | 0.0067089 | 0.0067089 | 0.0 | 0.96 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 1.75 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.07158 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104114 -409.67324 -409.67324 -95.748055 -63.275754 -10.462681 -213.50573 -409.67324 0 1104200 -409.67345 -409.67345 0.52112249 -2.1954271 1.3572151 2.4015795 -409.67345 0 1104300 -409.67345 -409.67345 0.7086105 0.5177127 0.13405411 1.4740647 -409.67345 0 1104400 -409.67345 -409.67345 1.4905084 0.77908386 1.8260163 1.866425 -409.67345 0 1104500 -409.67345 -409.67345 -0.10024949 0.29832946 0.18078685 -0.77986479 -409.67345 0 1104600 -409.67345 -409.67345 -0.11169406 -0.14907769 -0.13019265 -0.055811831 -409.67345 0 1104700 -409.67345 -409.67345 -0.0031136939 -0.0081686677 -0.0042759536 0.0031035397 -409.67345 0 1104800 -409.67345 -409.67345 -0.022906461 -0.013377428 -0.030848849 -0.024493107 -409.67345 0 1104900 -409.67345 -409.67345 -2.2170614e-07 -1.9509812e-06 7.002073e-07 5.8565546e-07 -409.67345 0 1105000 -409.67345 -409.67345 3.0096187e-09 3.0144703e-09 6.7321734e-10 5.3411686e-09 -409.67345 0 1105061 -409.67345 -409.67345 -1.156022e-09 -7.405674e-09 -6.5232219e-10 4.5899303e-09 -409.67345 0 Loop time of 1.33495 on 1 procs for 947 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673236588 -409.673448119 -409.673448119 Force two-norm initial, final = 0.199076 7.57178e-12 Force max component initial, final = 0.183084 6.3501e-12 Final line search alpha, max atom move = 1 6.3501e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 80.88 Neigh | 0.011123 | 0.011123 | 0.011123 | 0.0 | 0.83 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 2.91 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.08 Other | | 0.2041 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105061 -409.70117 -409.70117 -95.259295 74.374888 -15.953277 -344.1995 -409.70117 0 1105100 -409.70169 -409.70169 -28.037446 -52.68727 6.6814056 -38.106474 -409.70169 0 1105200 -409.70171 -409.70171 0.17465174 0.06264879 0.32315251 0.13815391 -409.70171 0 1105300 -409.70171 -409.70171 -0.0049264294 -0.017241493 0.0023945916 6.7612898e-05 -409.70171 0 1105400 -409.70171 -409.70171 -0.00053518318 -1.9701878e-05 -0.0018225188 0.00023667113 -409.70171 0 1105500 -409.70171 -409.70171 -4.9180147e-08 -3.2937004e-08 -2.8648253e-08 -8.5955184e-08 -409.70171 0 1105574 -409.70171 -409.70171 2.1540639e-08 1.9012594e-08 4.1262426e-08 4.3468984e-09 -409.70171 0 Loop time of 0.719187 on 1 procs for 513 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701172159 -409.701710813 -409.701710813 Force two-norm initial, final = 0.314906 4.19964e-11 Force max component initial, final = 0.295128 3.53766e-11 Final line search alpha, max atom move = 1 3.53766e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5973 | 0.5973 | 0.5973 | 0.0 | 83.05 Neigh | 0.011848 | 0.011848 | 0.011848 | 0.0 | 1.65 Comm | 0.041598 | 0.041598 | 0.041598 | 0.0 | 5.78 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.08 Other | | 0.06778 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105574 -409.7413 -409.7413 -135.11383 110.95458 -21.360078 -494.93601 -409.7413 0 1105600 -409.74233 -409.74233 1.4742863 26.157821 -9.2714637 -12.463498 -409.74233 0 1105700 -409.74242 -409.74242 -0.26909906 -0.16016384 -0.045076964 -0.60205639 -409.74242 0 1105800 -409.74242 -409.74242 0.90451886 1.2453515 1.0757842 0.3924209 -409.74242 0 1105900 -409.74242 -409.74242 -0.025012919 -0.074062436 0.026805838 -0.027782159 -409.74242 0 1106000 -409.74242 -409.74242 0.00063642526 -0.00030881558 -0.00073077476 0.0029488661 -409.74242 0 1106085 -409.74242 -409.74242 -9.6018688e-08 1.2729986e-06 -3.0667494e-06 1.5056947e-06 -409.74242 0 Loop time of 0.784387 on 1 procs for 511 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.741302607 -409.742423592 -409.742423592 Force two-norm initial, final = 0.453411 3.90428e-09 Force max component initial, final = 0.42433 2.62893e-09 Final line search alpha, max atom move = 1 2.62893e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58685 | 0.58685 | 0.58685 | 0.0 | 74.82 Neigh | 0.06964 | 0.06964 | 0.06964 | 0.0 | 8.88 Comm | 0.030145 | 0.030145 | 0.030145 | 0.0 | 3.84 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.07 Other | | 0.09712 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106085 -409.79325 -409.79325 -171.83523 143.23747 -24.844661 -633.89849 -409.79325 0 1106100 -409.79488 -409.79488 -182.12322 -179.24014 -138.48575 -228.64377 -409.79488 0 1106200 -409.7951 -409.7951 -2.7954593 -10.28111 -1.8694314 3.7641633 -409.7951 0 1106300 -409.79511 -409.79511 1.6154424 -0.41511957 2.9713834 2.2900633 -409.79511 0 1106400 -409.79511 -409.79511 0.70250633 1.2028384 -0.0058481947 0.91052879 -409.79511 0 1106500 -409.79511 -409.79511 -0.10420108 -0.069025461 0.21320535 -0.45678312 -409.79511 0 1106600 -409.79511 -409.79511 -0.10233585 -0.066086187 -0.15231241 -0.088608949 -409.79511 0 1106700 -409.79511 -409.79511 1.9206716e-05 0.00019415242 7.99971e-06 -0.00014453198 -409.79511 0 1106800 -409.79511 -409.79511 7.50908e-07 1.0611283e-05 1.0204315e-05 -1.8562874e-05 -409.79511 0 1106860 -409.79511 -409.79511 1.9444958e-08 1.6818475e-08 1.8975252e-08 2.2541148e-08 -409.79511 0 Loop time of 1.10639 on 1 procs for 775 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.793247006 -409.795112153 -409.795112153 Force two-norm initial, final = 0.58096 5.26507e-11 Force max component initial, final = 0.543388 1.93243e-11 Final line search alpha, max atom move = 1 1.93243e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92626 | 0.92626 | 0.92626 | 0.0 | 83.72 Neigh | 0.023312 | 0.023312 | 0.023312 | 0.0 | 2.11 Comm | 0.052484 | 0.052484 | 0.052484 | 0.0 | 4.74 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.07 Other | | 0.1034 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106860 -409.85638 -409.85638 -186.28199 186.04322 -0.047214298 -744.84197 -409.85638 0 1106900 -409.85888 -409.85888 13.421492 45.945133 -8.6024235 2.921768 -409.85888 0 1107000 -409.85899 -409.85899 0.46340271 1.7120239 -0.31237602 -0.0094397292 -409.85899 0 1107100 -409.85899 -409.85899 0.30170475 0.13916338 0.3124164 0.45353447 -409.85899 0 1107125 -409.85899 -409.85899 -0.045200622 -0.05076209 -0.033821883 -0.051017892 -409.85899 0 Loop time of 0.433692 on 1 procs for 265 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856379376 -409.8589883 -409.8589883 Force two-norm initial, final = 0.685785 9.40573e-05 Force max component initial, final = 0.638369 4.37309e-05 Final line search alpha, max atom move = 1 4.37309e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30375 | 0.30375 | 0.30375 | 0.0 | 70.04 Neigh | 0.061606 | 0.061606 | 0.061606 | 0.0 | 14.21 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 4.65 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.06 Other | | 0.04787 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107125 -409.92986 -409.92986 -234.2868 165.32953 -10.230748 -857.95917 -409.92986 0 1107200 -409.93371 -409.93371 11.507296 -38.28425 41.290767 31.515371 -409.93371 0 1107300 -409.93376 -409.93376 0.78213569 1.1347646 -0.32737559 1.539018 -409.93376 0 1107400 -409.93376 -409.93376 0.37282413 0.92960397 0.80571176 -0.61684333 -409.93376 0 1107500 -409.93376 -409.93376 -0.52753782 -1.5383568 -1.8563424 1.8120857 -409.93376 0 1107600 -409.93376 -409.93376 -0.083391072 -0.20051367 0.04929075 -0.098950297 -409.93376 0 1107700 -409.93376 -409.93376 -0.0014409146 -0.038537532 0.041644834 -0.0074300457 -409.93376 0 1107726 -409.93376 -409.93376 -0.0051299943 -0.036902217 -0.024497741 0.046009975 -409.93376 0 Loop time of 0.863064 on 1 procs for 601 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929855163 -409.933763188 -409.933763188 Force two-norm initial, final = 0.781938 6.90655e-05 Force max component initial, final = 0.735167 3.94309e-05 Final line search alpha, max atom move = 1 3.94309e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66992 | 0.66992 | 0.66992 | 0.0 | 77.62 Neigh | 0.020905 | 0.020905 | 0.020905 | 0.0 | 2.42 Comm | 0.080325 | 0.080325 | 0.080325 | 0.0 | 9.31 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.07 Other | | 0.09115 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107726 -410.01424 -410.01424 -285.4606 144.81342 -37.179301 -964.01592 -410.01424 0 1107800 -410.01904 -410.01904 -45.584952 -156.41554 -8.6016184 28.262304 -410.01904 0 1107900 -410.01918 -410.01918 1.6876131 1.6445465 -5.9096385 9.3279315 -410.01918 0 1108000 -410.01918 -410.01918 -3.1138649 -3.1078687 1.5794435 -7.8131694 -410.01918 0 1108100 -410.01918 -410.01918 4.4431771 5.0818357 2.9842524 5.2634432 -410.01918 0 1108200 -410.01918 -410.01918 -0.085158201 -0.11746909 -0.043849086 -0.094156426 -410.01918 0 1108300 -410.01918 -410.01918 0.00010797005 8.6472494e-05 0.00020328023 3.4157429e-05 -410.01918 0 1108400 -410.01918 -410.01918 1.5014943e-05 1.6302378e-05 -4.8856796e-05 7.7599248e-05 -410.01918 0 1108500 -410.01918 -410.01918 -2.352044e-07 2.5279432e-07 -3.1314205e-08 -9.270933e-07 -410.01918 0 1108596 -410.01918 -410.01918 -3.5379892e-09 6.612426e-09 -1.9348332e-08 2.1219379e-09 -410.01918 0 Loop time of 1.26846 on 1 procs for 870 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.014237766 -410.019183857 -410.019183857 Force two-norm initial, final = 0.873254 2.03672e-11 Force max component initial, final = 0.82581 1.65695e-11 Final line search alpha, max atom move = 1 1.65695e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 79.21 Neigh | 0.098316 | 0.098316 | 0.098316 | 0.0 | 7.75 Comm | 0.068994 | 0.068994 | 0.068994 | 0.0 | 5.44 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.07 Other | | 0.09542 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108596 -410.10566 -410.10566 -276.89458 178.49988 -10.592183 -998.59145 -410.10566 0 1108600 -410.10816 -410.10816 -1205.2324 -1766.3643 -763.44071 -1085.8922 -410.10816 0 1108700 -410.11057 -410.11057 1.4241759 -4.0764118 1.7145331 6.6344065 -410.11057 0 1108800 -410.11058 -410.11058 -0.15935226 0.15789105 2.1821416 -2.8180894 -410.11058 0 1108900 -410.11058 -410.11058 0.11947815 0.084717013 0.32785986 -0.054142422 -410.11058 0 1109000 -410.11058 -410.11058 0.0016970745 -0.020223234 0.041302622 -0.015988164 -410.11058 0 1109100 -410.11058 -410.11058 8.2073529e-07 -3.5102124e-07 2.3112267e-06 5.0200041e-07 -410.11058 0 1109138 -410.11058 -410.11058 -4.4233613e-06 -4.2772402e-06 -4.4516079e-06 -4.5412359e-06 -410.11058 0 Loop time of 0.792812 on 1 procs for 542 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105663429 -410.110576045 -410.110576045 Force two-norm initial, final = 0.908082 9.80912e-09 Force max component initial, final = 0.855153 3.88971e-09 Final line search alpha, max atom move = 1 3.88971e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64581 | 0.64581 | 0.64581 | 0.0 | 81.46 Neigh | 0.042441 | 0.042441 | 0.042441 | 0.0 | 5.35 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 1.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.07 Other | | 0.09013 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109138 -410.19728 -410.19728 -295.69794 150.94283 -41.999393 -996.03726 -410.19728 0 1109200 -410.20219 -410.20219 -17.946934 13.017382 -27.366353 -39.491831 -410.20219 0 1109300 -410.2023 -410.2023 2.0784573 3.605242 0.51838096 2.111749 -410.2023 0 1109400 -410.2023 -410.2023 1.5584866 0.60346756 2.5147707 1.5572215 -410.2023 0 1109500 -410.2023 -410.2023 1.5704777 1.3534681 2.2636042 1.0943609 -410.2023 0 1109600 -410.2023 -410.2023 0.36843305 0.46272226 0.1589134 0.4836635 -410.2023 0 1109612 -410.2023 -410.2023 0.0065401326 -0.019337886 0.005042571 0.033915712 -410.2023 0 Loop time of 0.706602 on 1 procs for 474 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.197282861 -410.202300761 -410.202300761 Force two-norm initial, final = 0.90377 5.83142e-05 Force max component initial, final = 0.852732 2.9042e-05 Final line search alpha, max atom move = 1 2.9042e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5198 | 0.5198 | 0.5198 | 0.0 | 73.56 Neigh | 0.057428 | 0.057428 | 0.057428 | 0.0 | 8.13 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 4.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.016601 | 0.016601 | 0.016601 | 0.0 | 2.35 Other | | 0.08408 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109612 -410.28461 -410.28461 -233.8963 142.01434 -13.871759 -829.83147 -410.28461 0 1109700 -410.28883 -410.28883 -37.905599 -10.748333 -84.057166 -18.9113 -410.28883 0 1109800 -410.28887 -410.28887 -0.056611406 2.090564 -0.78512467 -1.4752735 -410.28887 0 1109900 -410.28887 -410.28887 -0.42438268 -0.9182297 -1.0030285 0.64811019 -410.28887 0 1110000 -410.28887 -410.28887 0.02825431 -0.045409968 -0.14084044 0.27101334 -410.28887 0 1110100 -410.28887 -410.28887 0.0089463298 0.031568276 -0.0059047553 0.0011754687 -410.28887 0 1110130 -410.28887 -410.28887 0.0057328063 0.0044591043 -0.020761649 0.033500963 -410.28887 0 Loop time of 0.782838 on 1 procs for 518 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284609196 -410.288866797 -410.288866797 Force two-norm initial, final = 0.761428 3.47655e-05 Force max component initial, final = 0.710243 2.8679e-05 Final line search alpha, max atom move = 1 2.8679e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61971 | 0.61971 | 0.61971 | 0.0 | 79.16 Neigh | 0.059669 | 0.059669 | 0.059669 | 0.0 | 7.62 Comm | 0.014304 | 0.014304 | 0.014304 | 0.0 | 1.83 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.016459 | 0.016459 | 0.016459 | 0.0 | 2.10 Other | | 0.0726 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110130 -410.36056 -410.36056 -182.20937 81.881282 72.871229 -701.38061 -410.36056 0 1110200 -410.36334 -410.36334 2.1479228 5.4082894 4.3174499 -3.2819708 -410.36334 0 1110300 -410.36339 -410.36339 5.2551918 8.61557 9.0099961 -1.8599908 -410.36339 0 1110400 -410.3634 -410.3634 7.6181364 17.015368 10.467312 -4.6282709 -410.3634 0 1110500 -410.3634 -410.3634 -0.31457777 -0.014702367 -0.24368891 -0.68534204 -410.3634 0 1110600 -410.3634 -410.3634 -0.11673305 -0.16124624 -0.037341022 -0.15161188 -410.3634 0 1110700 -410.3634 -410.3634 0.022643743 0.068478167 -0.013573661 0.013026723 -410.3634 0 1110800 -410.3634 -410.3634 0.00014375515 0.0011398039 1.3071079e-05 -0.00072160953 -410.3634 0 1110900 -410.3634 -410.3634 2.1329715e-08 -4.8614919e-08 -5.2991395e-08 1.6559546e-07 -410.3634 0 1110986 -410.3634 -410.3634 -4.7187179e-08 -3.85918e-08 -3.8083716e-08 -6.488602e-08 -410.3634 0 Loop time of 1.24664 on 1 procs for 856 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360560809 -410.363400125 -410.363400125 Force two-norm initial, final = 0.642599 7.24552e-11 Force max component initial, final = 0.600154 5.55322e-11 Final line search alpha, max atom move = 1 5.55322e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 85.65 Neigh | 0.044382 | 0.044382 | 0.044382 | 0.0 | 3.56 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 3.06 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.07 Other | | 0.09535 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110986 -410.41881 -410.41881 -168.94881 -53.567399 65.33717 -518.61621 -410.41881 0 1111000 -410.42023 -410.42023 19.141359 2.2444386 48.550926 6.6287134 -410.42023 0 1111100 -410.42046 -410.42046 3.746702 3.5065918 3.4812804 4.2522337 -410.42046 0 1111200 -410.42047 -410.42047 -0.32474897 1.2947074 1.0339713 -3.3029256 -410.42047 0 1111300 -410.42047 -410.42047 1.1872789 0.81141671 1.1827853 1.5676346 -410.42047 0 1111400 -410.42047 -410.42047 -0.11297904 -0.15057873 -0.22769199 0.039333602 -410.42047 0 1111477 -410.42047 -410.42047 -0.0039097263 -0.01694708 -0.018502246 0.023720148 -410.42047 0 Loop time of 0.706032 on 1 procs for 491 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418811297 -410.420472475 -410.420472475 Force two-norm initial, final = 0.478072 2.97496e-05 Force max component initial, final = 0.443697 2.02959e-05 Final line search alpha, max atom move = 1 2.02959e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56755 | 0.56755 | 0.56755 | 0.0 | 80.39 Neigh | 0.048483 | 0.048483 | 0.048483 | 0.0 | 6.87 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 1.76 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.08 Other | | 0.07693 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111477 -410.45439 -410.45439 -104.05472 -114.5745 153.40509 -350.99476 -410.45439 0 1111500 -410.455 -410.455 -12.745256 -85.298337 46.225824 0.83674392 -410.455 0 1111600 -410.45505 -410.45505 -4.2662055 -6.7365014 -3.9554609 -2.1066541 -410.45505 0 1111700 -410.45505 -410.45505 -0.21881305 -0.45150077 0.39272173 -0.59766011 -410.45505 0 1111800 -410.45505 -410.45505 -0.12417969 1.1315899 -0.87595926 -0.62816971 -410.45505 0 1111900 -410.45505 -410.45505 0.0015231112 -0.00076039815 -0.0022834934 0.0076132252 -410.45505 0 1112000 -410.45505 -410.45505 7.7940601e-05 0.00055994388 -9.8740322e-05 -0.00022738176 -410.45505 0 1112100 -410.45505 -410.45505 4.03115e-06 2.1926891e-05 -2.1229426e-05 1.1395985e-05 -410.45505 0 1112200 -410.45505 -410.45505 9.0022206e-08 2.5174672e-08 1.5562271e-07 8.9269241e-08 -410.45505 0 1112300 -410.45505 -410.45505 -1.2112519e-09 -2.269808e-09 -3.2951833e-09 1.9312355e-09 -410.45505 0 1112400 -410.45505 -410.45505 1.8940161e-09 1.5454248e-09 6.276127e-09 -2.1395036e-09 -410.45505 0 1112403 -410.45505 -410.45505 -1.3295528e-09 -9.1011516e-10 -1.5887528e-09 -1.4897904e-09 -410.45505 0 Loop time of 1.30859 on 1 procs for 926 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454388117 -410.455049979 -410.455049979 Force two-norm initial, final = 0.355792 2.63048e-12 Force max component initial, final = 0.300249 1.35876e-12 Final line search alpha, max atom move = 1 1.35876e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1219 | 1.1219 | 1.1219 | 0.0 | 85.74 Neigh | 0.031474 | 0.031474 | 0.031474 | 0.0 | 2.41 Comm | 0.05465 | 0.05465 | 0.05465 | 0.0 | 4.18 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.07 Other | | 0.09939 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 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 = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112403 -410.46416 -410.46416 -29.805252 -196.24003 194.16708 -87.342805 -410.46416 0 1112500 -410.46425 -410.46425 -0.93236682 -1.2595198 -0.096500525 -1.4410801 -410.46425 0 1112600 -410.46425 -410.46425 -1.239515 -0.90219645 -1.8028175 -1.0135311 -410.46425 0 1112700 -410.46425 -410.46425 -0.13177287 0.31300602 -0.31042324 -0.39790139 -410.46425 0 1112800 -410.46425 -410.46425 -0.21907132 -0.09588532 -0.33892664 -0.222402 -410.46425 0 1112900 -410.46425 -410.46425 -0.00017900155 -0.00010378655 -0.00023697579 -0.00019624231 -410.46425 0 1113000 -410.46425 -410.46425 -9.4301629e-06 -1.046935e-05 -1.283517e-05 -4.9859687e-06 -410.46425 0 1113038 -410.46425 -410.46425 2.9352242e-08 8.0741699e-07 -6.9930188e-07 -2.0058381e-08 -410.46425 0 Loop time of 0.923664 on 1 procs for 635 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464162008 -410.464253583 -410.464253583 Force two-norm initial, final = 0.249616 1.60071e-09 Force max component initial, final = 0.167854 6.90714e-10 Final line search alpha, max atom move = 1 6.90714e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80186 | 0.80186 | 0.80186 | 0.0 | 86.81 Neigh | 0.021894 | 0.021894 | 0.021894 | 0.0 | 2.37 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 1.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.07 Other | | 0.08342 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 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 = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113038 -410.44965 -410.44965 40.917447 -263.79701 225.15267 161.39668 -410.44965 0 1113100 -410.44985 -410.44985 -10.329267 -9.969318 -13.009951 -8.0085337 -410.44985 0 1113200 -410.44985 -410.44985 1.2158514 1.8290669 -1.4419872 3.2604745 -410.44985 0 1113300 -410.44985 -410.44985 -0.061468662 -0.56492273 -0.24483198 0.62534873 -410.44985 0 1113400 -410.44985 -410.44985 -0.032582706 0.012826988 -0.010907971 -0.099667134 -410.44985 0 1113500 -410.44985 -410.44985 -0.0074983394 -0.012538969 -0.012231842 0.0022757923 -410.44985 0 1113600 -410.44985 -410.44985 -3.2227901e-05 -0.00026543282 -5.9049782e-05 0.0002277989 -410.44985 0 1113674 -410.44985 -410.44985 2.2180147e-06 7.6976906e-06 1.7076767e-05 -1.8120414e-05 -410.44985 0 Loop time of 0.897535 on 1 procs for 636 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449648735 -410.449850238 -410.449850238 Force two-norm initial, final = 0.330865 2.75107e-08 Force max component initial, final = 0.225634 1.54981e-08 Final line search alpha, max atom move = 1 1.54981e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8126 | 0.8126 | 0.8126 | 0.0 | 90.54 Neigh | 0.006603 | 0.006603 | 0.006603 | 0.0 | 0.74 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 3.08 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.08 Other | | 0.04991 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113674 -410.41604 -410.41604 48.961925 -320.82917 213.19792 254.51703 -410.41604 0 1113700 -410.41655 -410.41655 3.9731896 3.6103015 7.3637566 0.94551076 -410.41655 0 1113800 -410.41658 -410.41658 3.4359956 2.3370016 3.841042 4.1299431 -410.41658 0 1113900 -410.41658 -410.41658 1.6575673 1.6588633 3.241669 0.072169493 -410.41658 0 1114000 -410.41658 -410.41658 1.7185431 -0.17123804 3.188802 2.1380654 -410.41658 0 1114100 -410.41658 -410.41658 -0.3354455 -1.055584 -0.61808693 0.66733444 -410.41658 0 1114200 -410.41658 -410.41658 0.18551257 0.038787821 0.18319063 0.33455925 -410.41658 0 1114300 -410.41658 -410.41658 0.027364446 -0.037560961 0.047247208 0.072407091 -410.41658 0 1114400 -410.41658 -410.41658 0.011355261 0.13857281 0.0073887647 -0.11189579 -410.41658 0 1114500 -410.41658 -410.41658 3.4567761e-05 0.00026672142 0.00015475388 -0.00031777201 -410.41658 0 1114600 -410.41658 -410.41658 2.2403321e-05 -3.7556478e-05 5.5910581e-05 4.885586e-05 -410.41658 0 1114700 -410.41658 -410.41658 3.0159044e-07 -6.3743722e-07 7.0359206e-07 8.3861649e-07 -410.41658 0 1114754 -410.41658 -410.41658 -4.3080881e-09 -1.1443707e-08 -5.8363892e-09 4.3558319e-09 -410.41658 0 Loop time of 1.48445 on 1 procs for 1080 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416036972 -410.4165845 -410.4165845 Force two-norm initial, final = 0.406096 1.8447e-11 Force max component initial, final = 0.274424 9.79168e-12 Final line search alpha, max atom move = 1 9.79168e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 79.88 Neigh | 0.005851 | 0.005851 | 0.005851 | 0.0 | 0.39 Comm | 0.040828 | 0.040828 | 0.040828 | 0.0 | 2.75 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.08 Other | | 0.2506 | | | 16.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114754 -410.3698 -410.3698 99.577226 -337.66431 221.22013 415.17585 -410.3698 0 1114800 -410.371 -410.371 -1.0390617 3.814752 -17.469266 10.537329 -410.371 0 1114900 -410.37105 -410.37105 6.5382677 4.2491781 6.2621537 9.1034713 -410.37105 0 1115000 -410.37105 -410.37105 -0.1124484 0.29876828 0.20324996 -0.83936345 -410.37105 0 1115100 -410.37105 -410.37105 0.021828463 -0.27238772 0.23379584 0.10407727 -410.37105 0 1115200 -410.37105 -410.37105 -0.0028123088 -0.020456903 0.023871599 -0.011851622 -410.37105 0 1115300 -410.37105 -410.37105 0.00014888184 0.0036018715 -0.00067003746 -0.0024851885 -410.37105 0 1115400 -410.37105 -410.37105 -3.922209e-07 1.4391452e-05 -6.2540655e-05 4.697254e-05 -410.37105 0 1115500 -410.37105 -410.37105 -6.9898596e-08 -8.1912432e-06 9.1651724e-06 -1.183625e-06 -410.37105 0 1115600 -410.37105 -410.37105 1.9709355e-09 2.4042533e-09 1.6305535e-09 1.8779997e-09 -410.37105 0 1115627 -410.37105 -410.37105 -2.0867875e-09 -4.5327489e-10 -4.4385072e-09 -1.3685805e-09 -410.37105 0 Loop time of 1.22425 on 1 procs for 873 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369804415 -410.371048191 -410.371048191 Force two-norm initial, final = 0.51331 4.39664e-12 Force max component initial, final = 0.355141 3.79646e-12 Final line search alpha, max atom move = 1 3.79646e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 85.94 Neigh | 0.027582 | 0.027582 | 0.027582 | 0.0 | 2.25 Comm | 0.037647 | 0.037647 | 0.037647 | 0.0 | 3.08 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.07 Other | | 0.1059 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115627 -410.31812 -410.31812 115.10314 -331.3717 205.27131 471.40981 -410.31812 0 1115700 -410.31947 -410.31947 28.503997 20.348432 34.133889 31.029671 -410.31947 0 1115800 -410.31948 -410.31948 -0.92226691 -0.9603065 0.75242783 -2.5589221 -410.31948 0 1115900 -410.31948 -410.31948 -3.1980464 -4.3394202 -2.0246686 -3.2300503 -410.31948 0 1116000 -410.31948 -410.31948 -0.052695669 0.0089500074 -0.139525 -0.027512018 -410.31948 0 1116100 -410.31948 -410.31948 0.063558044 0.067375164 0.074220849 0.049078118 -410.31948 0 1116200 -410.31948 -410.31948 0.00036190714 0.00052316262 0.00020727196 0.00035528683 -410.31948 0 1116300 -410.31948 -410.31948 2.4756765e-06 -2.0315126e-06 -6.0570522e-07 1.0064247e-05 -410.31948 0 1116400 -410.31948 -410.31948 -1.8899106e-08 -1.6804528e-07 8.7404751e-07 -7.6269955e-07 -410.31948 0 1116500 -410.31948 -410.31948 1.8234652e-09 -3.2011097e-09 6.0839243e-09 2.587581e-09 -410.31948 0 1116505 -410.31948 -410.31948 -2.0872513e-09 -9.569858e-10 -2.5164014e-09 -2.7883666e-09 -410.31948 0 Loop time of 1.25064 on 1 procs for 878 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318122973 -410.319483783 -410.319483783 Force two-norm initial, final = 0.544793 3.78666e-12 Force max component initial, final = 0.403287 2.38512e-12 Final line search alpha, max atom move = 1 2.38512e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 81.37 Neigh | 0.036473 | 0.036473 | 0.036473 | 0.0 | 2.92 Comm | 0.070223 | 0.070223 | 0.070223 | 0.0 | 5.61 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.07 Other | | 0.1252 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116505 -410.26594 -410.26594 168.98932 -293.9184 211.24168 589.64467 -410.26594 0 1116600 -410.26757 -410.26757 -2.1362242 6.4252062 0.29739814 -13.131277 -410.26757 0 1116700 -410.26758 -410.26758 -2.5319456 -1.2246682 -4.1684998 -2.2026689 -410.26758 0 1116800 -410.26758 -410.26758 -0.30057342 -0.51982752 -0.48613492 0.10424219 -410.26758 0 1116900 -410.26758 -410.26758 0.33654023 0.6092177 0.15171608 0.24868692 -410.26758 0 1117000 -410.26758 -410.26758 5.8420151e-06 0.0015269727 0.002328759 -0.0038382057 -410.26758 0 1117100 -410.26758 -410.26758 8.4500856e-05 -0.00014786975 -0.00010627618 0.0005076485 -410.26758 0 1117200 -410.26758 -410.26758 -2.0911316e-06 -1.341153e-06 -1.1964239e-06 -3.7358177e-06 -410.26758 0 1117220 -410.26758 -410.26758 7.0425016e-09 4.9150016e-07 -1.9544614e-06 1.4840888e-06 -410.26758 0 Loop time of 1.10143 on 1 procs for 715 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.265939749 -410.267582973 -410.267582973 Force two-norm initial, final = 0.613219 2.14834e-09 Force max component initial, final = 0.504482 1.67222e-09 Final line search alpha, max atom move = 1 1.67222e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92487 | 0.92487 | 0.92487 | 0.0 | 83.97 Neigh | 0.060562 | 0.060562 | 0.060562 | 0.0 | 5.50 Comm | 0.019406 | 0.019406 | 0.019406 | 0.0 | 1.76 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.08 Other | | 0.09562 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117220 -410.2184 -410.2184 152.39487 -250.52883 176.21851 531.49494 -410.2184 0 1117300 -410.21973 -410.21973 6.8434458 -6.2818207 4.7759039 22.036254 -410.21973 0 1117400 -410.21974 -410.21974 2.1253292 4.0017575 3.0469511 -0.67272102 -410.21974 0 1117500 -410.21974 -410.21974 1.9090125 1.0878567 3.899621 0.73955984 -410.21974 0 1117600 -410.21974 -410.21974 -0.21694402 -0.4768628 -1.6445495 1.4705802 -410.21974 0 1117700 -410.21974 -410.21974 -0.12411423 -0.10620782 -0.072811072 -0.1933238 -410.21974 0 1117800 -410.21974 -410.21974 -0.018716396 -0.017453997 -0.013835105 -0.024860087 -410.21974 0 1117900 -410.21974 -410.21974 -0.021890196 -0.023731892 -0.0047831781 -0.037155517 -410.21974 0 1118000 -410.21974 -410.21974 0.00047040523 0.00042666948 0.00049229864 0.00049224756 -410.21974 0 1118100 -410.21974 -410.21974 -7.2330975e-09 6.5352301e-09 -6.6238108e-10 -2.7572142e-08 -410.21974 0 1118200 -410.21974 -410.21974 2.094732e-09 4.551095e-09 2.3334391e-09 -6.0033809e-10 -410.21974 0 1118300 -410.21974 -410.21974 2.5329708e-09 4.3042689e-09 2.8143858e-09 4.802575e-10 -410.21974 0 1118400 -410.21974 -410.21974 -1.9841676e-10 -2.4519468e-09 -1.2626705e-10 1.9829635e-09 -410.21974 0 Loop time of 1.68145 on 1 procs for 1180 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218400693 -410.219741057 -410.219741057 Force two-norm initial, final = 0.544687 2.94663e-12 Force max component initial, final = 0.454795 2.0988e-12 Final line search alpha, max atom move = 1 2.0988e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 82.66 Neigh | 0.070272 | 0.070272 | 0.070272 | 0.0 | 4.18 Comm | 0.053231 | 0.053231 | 0.053231 | 0.0 | 3.17 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.07 Other | | 0.1665 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118400 -410.17918 -410.17918 170.99197 -111.78759 153.65099 471.1125 -410.17918 0 1118500 -410.18021 -410.18021 -0.53920451 -0.39736063 -0.21432048 -1.0059324 -410.18021 0 1118600 -410.18021 -410.18021 -1.0239472 -1.9549838 -0.33451213 -0.78234551 -410.18021 0 1118700 -410.18021 -410.18021 -0.12468746 0.00072544121 -0.23044867 -0.14433915 -410.18021 0 1118703 -410.18021 -410.18021 0.026646643 0.0059479213 0.065418284 0.0085737238 -410.18021 0 Loop time of 0.44221 on 1 procs for 303 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179176359 -410.180207207 -410.180207207 Force two-norm initial, final = 0.453145 6.90603e-05 Force max component initial, final = 0.403178 5.59904e-05 Final line search alpha, max atom move = 1 5.59904e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37184 | 0.37184 | 0.37184 | 0.0 | 84.09 Neigh | 0.026344 | 0.026344 | 0.026344 | 0.0 | 5.96 Comm | 0.0079916 | 0.0079916 | 0.0079916 | 0.0 | 1.81 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.07 Other | | 0.03567 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118703 -410.15034 -410.15034 94.6768 -145.96156 98.25804 331.73392 -410.15034 0 1118800 -410.15085 -410.15085 3.1150988 2.862191 -0.88581979 7.3689251 -410.15085 0 1118900 -410.15085 -410.15085 1.6848538 3.44953 1.5905643 0.014467199 -410.15085 0 1119000 -410.15085 -410.15085 0.49829244 -0.29099218 0.12147038 1.6643991 -410.15085 0 1119100 -410.15085 -410.15085 -0.0097302121 0.33307056 -0.26405255 -0.098208645 -410.15085 0 1119200 -410.15085 -410.15085 -0.0080147561 0.0051478592 -0.052437161 0.023245034 -410.15085 0 1119300 -410.15085 -410.15085 0.0046971543 0.002671907 0.0064165328 0.005003023 -410.15085 0 1119400 -410.15085 -410.15085 3.4698831e-05 0.0002329543 7.409494e-05 -0.00020295275 -410.15085 0 1119500 -410.15085 -410.15085 3.6955865e-07 3.0799087e-07 3.4966629e-07 4.5101878e-07 -410.15085 0 1119590 -410.15085 -410.15085 5.6521452e-09 8.0493391e-09 5.9404367e-09 2.9666597e-09 -410.15085 0 Loop time of 1.16061 on 1 procs for 887 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150339004 -410.150852132 -410.150852132 Force two-norm initial, final = 0.333531 9.31251e-12 Force max component initial, final = 0.283939 6.89093e-12 Final line search alpha, max atom move = 1 6.89093e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98336 | 0.98336 | 0.98336 | 0.0 | 84.73 Neigh | 0.013916 | 0.013916 | 0.013916 | 0.0 | 1.20 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 2.40 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.07 Other | | 0.1345 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119590 -410.13228 -410.13228 82.078123 -30.452914 59.880913 216.80637 -410.13228 0 1119600 -410.13246 -410.13246 -72.946531 -94.791952 -43.550537 -80.497104 -410.13246 0 1119700 -410.1325 -410.1325 0.036810379 -2.3220965 3.4265308 -0.99400317 -410.1325 0 1119800 -410.1325 -410.1325 -0.0037497046 0.185773 -0.037856572 -0.15916555 -410.1325 0 1119900 -410.1325 -410.1325 0.0016060208 0.02289705 0.048800351 -0.066879338 -410.1325 0 1120000 -410.1325 -410.1325 -8.6206747e-05 -0.00012704232 -3.8636927e-05 -9.2940996e-05 -410.1325 0 1120100 -410.1325 -410.1325 1.7902949e-08 1.078272e-08 8.8006001e-09 3.4125526e-08 -410.1325 0 1120200 -410.1325 -410.1325 -4.659083e-09 -9.1115498e-09 -5.4959514e-09 6.3025222e-10 -410.1325 0 Loop time of 0.859126 on 1 procs for 610 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13228279 -410.132496823 -410.132496823 Force two-norm initial, final = 0.202597 1.01265e-11 Force max component initial, final = 0.185585 7.8002e-12 Final line search alpha, max atom move = 1 7.8002e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72733 | 0.72733 | 0.72733 | 0.0 | 84.66 Neigh | 0.0058348 | 0.0058348 | 0.0058348 | 0.0 | 0.68 Comm | 0.045902 | 0.045902 | 0.045902 | 0.0 | 5.34 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.07 Other | | 0.07932 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120200 -410.12671 -410.12671 41.687853 27.400294 19.250989 78.412275 -410.12671 0 1120300 -410.12675 -410.12675 -0.19853268 -0.28368282 0.026238041 -0.33815327 -410.12675 0 1120400 -410.12675 -410.12675 -0.14401471 -0.057999775 -0.26017042 -0.11387393 -410.12675 0 1120500 -410.12675 -410.12675 -0.17864803 0.1381883 -0.47530889 -0.1988235 -410.12675 0 1120600 -410.12675 -410.12675 -0.0023248847 -0.022926266 0.077314364 -0.061362753 -410.12675 0 1120681 -410.12675 -410.12675 0.00015107771 0.0055678521 -0.0063499034 0.0012352844 -410.12675 0 Loop time of 0.659276 on 1 procs for 481 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.12671003 -410.12674827 -410.12674827 Force two-norm initial, final = 0.0767988 7.8607e-06 Force max component initial, final = 0.0671252 5.43609e-06 Final line search alpha, max atom move = 1 5.43609e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53502 | 0.53502 | 0.53502 | 0.0 | 81.15 Neigh | 0.016103 | 0.016103 | 0.016103 | 0.0 | 2.44 Comm | 0.023852 | 0.023852 | 0.023852 | 0.0 | 3.62 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.08 Other | | 0.08373 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120681 -410.13294 -410.13294 -40.467653 -10.910071 -25.303 -85.189888 -410.13294 0 1120700 -410.13298 -410.13298 2.9547952 -6.6337003 5.9585063 9.5395795 -410.13298 0 1120800 -410.13299 -410.13299 1.153093 0.87457354 1.5240273 1.060678 -410.13299 0 1120900 -410.13299 -410.13299 -0.26227718 -0.9443814 0.7251546 -0.56760475 -410.13299 0 1121000 -410.13299 -410.13299 -0.12287793 -0.33091861 -0.055520115 0.017804926 -410.13299 0 1121100 -410.13299 -410.13299 -0.00017723549 -0.015643093 0.0035647096 0.011546677 -410.13299 0 1121200 -410.13299 -410.13299 -5.877353e-06 -7.4675694e-06 -4.7335447e-06 -5.4309449e-06 -410.13299 0 1121300 -410.13299 -410.13299 8.8220073e-09 -1.739319e-08 1.9711509e-08 2.4147703e-08 -410.13299 0 1121309 -410.13299 -410.13299 2.1754687e-08 5.8041089e-08 1.3731542e-08 -6.5085704e-09 -410.13299 0 Loop time of 0.854521 on 1 procs for 628 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.132936902 -410.132988878 -410.132988878 Force two-norm initial, final = 0.0819472 5.15259e-11 Force max component initial, final = 0.0729297 4.96865e-11 Final line search alpha, max atom move = 1 4.96865e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65735 | 0.65735 | 0.65735 | 0.0 | 76.93 Neigh | 0.0063753 | 0.0063753 | 0.0063753 | 0.0 | 0.75 Comm | 0.030315 | 0.030315 | 0.030315 | 0.0 | 3.55 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.08 Other | | 0.1597 | | | 18.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121309 -410.15148 -410.15148 -79.54667 44.130647 -64.514456 -218.2562 -410.15148 0 1121400 -410.15172 -410.15172 16.608194 15.572512 4.7264198 29.525652 -410.15172 0 1121500 -410.15172 -410.15172 0.11060101 -0.11157074 0.27921423 0.16415955 -410.15172 0 1121600 -410.15172 -410.15172 -0.17804531 -0.082753875 -0.19503845 -0.25634361 -410.15172 0 1121700 -410.15172 -410.15172 4.731277e-05 0.0013590661 0.00075844097 -0.0019755687 -410.15172 0 1121742 -410.15172 -410.15172 -4.06907e-07 4.2566271e-06 -5.9742502e-06 4.9690218e-07 -410.15172 0 Loop time of 0.638177 on 1 procs for 433 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.151476589 -410.151721564 -410.151721564 Force two-norm initial, final = 0.207911 8.739e-09 Force max component initial, final = 0.186839 5.114e-09 Final line search alpha, max atom move = 0.5 2.557e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5226 | 0.5226 | 0.5226 | 0.0 | 81.89 Neigh | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.36 Comm | 0.036677 | 0.036677 | 0.036677 | 0.0 | 5.75 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.07 Other | | 0.06326 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121742 -410.18035 -410.18035 -93.913804 154.37135 -102.02524 -334.08753 -410.18035 0 1121800 -410.1809 -410.1809 -1.0321785 -0.98553047 -1.3638957 -0.74710938 -410.1809 0 1121900 -410.18091 -410.18091 0.11773295 -0.14569957 0.31792289 0.18097554 -410.18091 0 1122000 -410.18091 -410.18091 -0.029267391 0.06607028 -0.12853809 -0.025334369 -410.18091 0 1122100 -410.18091 -410.18091 -0.025213912 -0.0081721075 -0.020915587 -0.046554041 -410.18091 0 1122200 -410.18091 -410.18091 -0.00025378856 -0.00022027941 0.0010098105 -0.0015508967 -410.18091 0 1122265 -410.18091 -410.18091 0.00014585744 0.00025154387 -0.0007628177 0.00094884613 -410.18091 0 Loop time of 0.739845 on 1 procs for 523 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.180353381 -410.180912549 -410.180912549 Force two-norm initial, final = 0.339509 1.11838e-06 Force max component initial, final = 0.285977 8.12263e-07 Final line search alpha, max atom move = 1 8.12263e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62936 | 0.62936 | 0.62936 | 0.0 | 85.07 Neigh | 0.011467 | 0.011467 | 0.011467 | 0.0 | 1.55 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 1.78 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.08 Other | | 0.08516 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122265 -410.21956 -410.21956 -120.38421 131.41284 -137.61026 -354.9552 -410.21956 0 1122300 -410.22037 -410.22037 10.388688 21.754295 23.604932 -14.193161 -410.22037 0 1122400 -410.2204 -410.2204 3.8809315 2.1180123 3.5559592 5.9688231 -410.2204 0 1122500 -410.2204 -410.2204 -0.89176808 -2.5135367 -0.21340318 0.051635689 -410.2204 0 1122600 -410.2204 -410.2204 -0.22324746 -0.2120548 1.4773267 -1.9350143 -410.2204 0 1122700 -410.2204 -410.2204 -0.00035505728 0.00033349151 -0.00076904891 -0.00062961443 -410.2204 0 1122800 -410.2204 -410.2204 -0.00081386309 -0.00078413946 -0.00091497762 -0.0007424722 -410.2204 0 1122900 -410.2204 -410.2204 -5.1560283e-05 -8.0945332e-05 -2.468106e-05 -4.9054457e-05 -410.2204 0 1123000 -410.2204 -410.2204 -8.6438587e-08 2.0257009e-06 -2.6576322e-06 3.726155e-07 -410.2204 0 1123098 -410.2204 -410.2204 -2.4048382e-09 -8.9853057e-09 -1.8009399e-09 3.571731e-09 -410.2204 0 Loop time of 0.972698 on 1 procs for 833 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219556402 -410.220398745 -410.220398745 Force two-norm initial, final = 0.364784 8.90482e-12 Force max component initial, final = 0.303815 7.68905e-12 Final line search alpha, max atom move = 1 7.68905e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76932 | 0.76932 | 0.76932 | 0.0 | 79.09 Neigh | 0.012855 | 0.012855 | 0.012855 | 0.0 | 1.32 Comm | 0.060485 | 0.060485 | 0.060485 | 0.0 | 6.22 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.129 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123098 -410.26625 -410.26625 -97.581192 265.20409 -155.44558 -402.50208 -410.26625 0 1123100 -410.26635 -410.26635 -60.486972 -101.16951 -86.315165 6.0237594 -410.26635 0 1123200 -410.26735 -410.26735 7.6635045 -1.6459892 5.2994452 19.337057 -410.26735 0 1123300 -410.26736 -410.26736 -1.2328622 -1.1949018 -0.59181065 -1.9118742 -410.26736 0 1123400 -410.26736 -410.26736 -0.01833566 -0.55524971 0.34144634 0.15879639 -410.26736 0 1123500 -410.26736 -410.26736 -0.012655338 0.0045671034 0.01218019 -0.054713307 -410.26736 0 1123600 -410.26736 -410.26736 -3.4845336e-05 -0.00011998716 0.00014973551 -0.00013428436 -410.26736 0 1123633 -410.26736 -410.26736 1.5937583e-05 -3.688907e-05 6.0821414e-05 2.3880406e-05 -410.26736 0 Loop time of 0.541677 on 1 procs for 535 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.266253925 -410.267355768 -410.267355768 Force two-norm initial, final = 0.453322 7.88404e-08 Force max component initial, final = 0.344474 5.20535e-08 Final line search alpha, max atom move = 1 5.20535e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47138 | 0.47138 | 0.47138 | 0.0 | 87.02 Neigh | 0.0199 | 0.0199 | 0.0199 | 0.0 | 3.67 Comm | 0.012937 | 0.012937 | 0.012937 | 0.0 | 2.39 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.03686 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123633 -410.31641 -410.31641 -201.34393 246.15432 -202.11733 -648.06878 -410.31641 0 1123700 -410.31819 -410.31819 -3.5505221 -5.8093001 -5.0494043 0.20713816 -410.31819 0 1123800 -410.31822 -410.31822 1.2163896 10.193096 -4.1504673 -2.3934594 -410.31822 0 1123900 -410.31822 -410.31822 2.1634719 1.2327603 2.0185138 3.2391417 -410.31822 0 1124000 -410.31822 -410.31822 -0.036874398 -0.090037376 -0.10945581 0.088869989 -410.31822 0 1124100 -410.31822 -410.31822 -0.011833554 -0.029916876 -0.016794177 0.011210392 -410.31822 0 1124200 -410.31822 -410.31822 -0.00044775269 -0.00086431679 -0.00054276065 6.3819366e-05 -410.31822 0 1124279 -410.31822 -410.31822 2.1493979e-05 -2.7262749e-05 9.5084245e-06 8.2236261e-05 -410.31822 0 Loop time of 0.902701 on 1 procs for 646 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316406193 -410.318221774 -410.318221774 Force two-norm initial, final = 0.637552 1.30226e-07 Force max component initial, final = 0.554587 7.03839e-08 Final line search alpha, max atom move = 1 7.03839e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76127 | 0.76127 | 0.76127 | 0.0 | 84.33 Neigh | 0.032262 | 0.032262 | 0.032262 | 0.0 | 3.57 Comm | 0.016054 | 0.016054 | 0.016054 | 0.0 | 1.78 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.07 Other | | 0.09233 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124279 -410.36684 -410.36684 -198.54663 267.77584 -223.18487 -640.23085 -410.36684 0 1124300 -410.36839 -410.36839 93.228337 192.49608 50.166762 37.022166 -410.36839 0 1124400 -410.36863 -410.36863 0.355391 0.70158265 1.788689 -1.4240986 -410.36863 0 1124500 -410.36863 -410.36863 -1.2293421 -1.5672442 -1.6348022 -0.48597988 -410.36863 0 1124600 -410.36863 -410.36863 -0.54755778 -0.66396872 -0.077176997 -0.90152763 -410.36863 0 1124700 -410.36863 -410.36863 -0.015727977 -0.04142735 0.13902412 -0.1447807 -410.36863 0 1124800 -410.36863 -410.36863 0.26489624 0.38948 0.30046268 0.10474603 -410.36863 0 1124900 -410.36863 -410.36863 0.026367194 0.02153937 0.08420521 -0.026642998 -410.36863 0 1124972 -410.36863 -410.36863 0.059556912 0.048156156 0.041357814 0.089156765 -410.36863 0 Loop time of 1.01365 on 1 procs for 693 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366842619 -410.368627818 -410.368627818 Force two-norm initial, final = 0.642591 9.49825e-05 Force max component initial, final = 0.547789 7.6295e-05 Final line search alpha, max atom move = 1 7.6295e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82245 | 0.82245 | 0.82245 | 0.0 | 81.14 Neigh | 0.067073 | 0.067073 | 0.067073 | 0.0 | 6.62 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 1.78 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.07 Other | | 0.1052 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124972 -410.41118 -410.41118 -127.10907 306.9272 -229.94964 -458.30477 -410.41118 0 1125000 -410.41225 -410.41225 13.913863 88.492954 37.679373 -84.430737 -410.41225 0 1125100 -410.41232 -410.41232 -2.0294856 -2.7974577 0.96091479 -4.251914 -410.41232 0 1125200 -410.41232 -410.41232 -0.32306946 -0.82292987 0.84090447 -0.98718298 -410.41232 0 1125300 -410.41232 -410.41232 -0.022109282 -0.33311757 -0.20921192 0.47600164 -410.41232 0 1125400 -410.41232 -410.41232 0.092192783 0.069876884 0.027816376 0.17888509 -410.41232 0 1125500 -410.41232 -410.41232 0.0053597725 0.0024499432 0.0048705237 0.0087588507 -410.41232 0 1125600 -410.41232 -410.41232 8.6391451e-05 9.8553332e-05 5.1851052e-05 0.00010876997 -410.41232 0 1125700 -410.41232 -410.41232 2.6103115e-07 -7.7430755e-07 1.6588444e-06 -1.0144341e-07 -410.41232 0 1125775 -410.41232 -410.41232 1.6857638e-09 3.3262193e-09 2.9203193e-13 1.7307799e-09 -410.41232 0 Loop time of 1.12601 on 1 procs for 803 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411178531 -410.412321628 -410.412321628 Force two-norm initial, final = 0.526777 4.20171e-12 Force max component initial, final = 0.392069 2.84435e-12 Final line search alpha, max atom move = 1 2.84435e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90585 | 0.90585 | 0.90585 | 0.0 | 80.45 Neigh | 0.035448 | 0.035448 | 0.035448 | 0.0 | 3.15 Comm | 0.031828 | 0.031828 | 0.031828 | 0.0 | 2.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.1519 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125775 -410.44142 -410.44142 -85.407106 287.0075 -228.8098 -314.41902 -410.44142 0 1125800 -410.44194 -410.44194 -5.2110232 -43.963965 1.7222755 26.60862 -410.44194 0 1125900 -410.44199 -410.44199 -5.6441197 -1.2125276 -1.0160403 -14.703791 -410.44199 0 1126000 -410.442 -410.442 2.3974401 2.1158504 1.7379013 3.3385686 -410.442 0 1126100 -410.442 -410.442 0.83789637 0.65307348 -0.10584516 1.9664608 -410.442 0 1126200 -410.442 -410.442 0.010719386 -0.061808198 0.019140477 0.074825877 -410.442 0 1126300 -410.442 -410.442 0.0026163719 0.0032751838 0.0047830383 -0.00020910653 -410.442 0 1126400 -410.442 -410.442 1.8164797e-05 1.9502837e-05 1.1361301e-05 2.3630253e-05 -410.442 0 1126500 -410.442 -410.442 5.1532991e-08 -5.6576423e-08 1.4035942e-07 7.0815975e-08 -410.442 0 1126600 -410.442 -410.442 2.1255806e-08 2.5615176e-08 2.0095765e-08 1.8056478e-08 -410.442 0 1126700 -410.442 -410.442 1.4100465e-09 5.9761486e-09 1.2353074e-09 -2.9813166e-09 -410.442 0 1126710 -410.442 -410.442 3.7188671e-09 4.3246508e-09 3.1123912e-09 3.7195594e-09 -410.442 0 Loop time of 0.977474 on 1 procs for 935 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441416112 -410.441998347 -410.441998347 Force two-norm initial, final = 0.422877 5.8309e-12 Force max component initial, final = 0.26895 3.69796e-12 Final line search alpha, max atom move = 1 3.69796e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77539 | 0.77539 | 0.77539 | 0.0 | 79.33 Neigh | 0.042721 | 0.042721 | 0.042721 | 0.0 | 4.37 Comm | 0.04008 | 0.04008 | 0.04008 | 0.0 | 4.10 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.11 Other | | 0.118 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126710 -410.4515 -410.4515 -69.210644 222.74717 -229.41746 -200.96165 -410.4515 0 1126800 -410.45171 -410.45171 23.362859 6.1147494 33.627171 30.346658 -410.45171 0 1126900 -410.45171 -410.45171 -0.21612251 0.41354049 -0.80114153 -0.2607665 -410.45171 0 1127000 -410.45171 -410.45171 0.46629427 0.35471768 0.4666938 0.57747133 -410.45171 0 1127100 -410.45171 -410.45171 -0.56231932 -0.23281422 -0.56212765 -0.89201608 -410.45171 0 1127200 -410.45171 -410.45171 -0.078523375 -0.083922566 -0.095974542 -0.055673016 -410.45171 0 1127204 -410.45171 -410.45171 0.016291368 0.027684147 0.010744244 0.010445713 -410.45171 0 Loop time of 0.695348 on 1 procs for 494 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451503421 -410.451708645 -410.451708645 Force two-norm initial, final = 0.325556 5.26396e-05 Force max component initial, final = 0.196227 2.36722e-05 Final line search alpha, max atom move = 1 2.36722e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5995 | 0.5995 | 0.5995 | 0.0 | 86.22 Neigh | 0.020176 | 0.020176 | 0.020176 | 0.0 | 2.90 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 1.80 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.08 Other | | 0.06253 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127204 -410.4384 -410.4384 66.685803 201.9223 -190.52149 188.6566 -410.4384 0 1127300 -410.43871 -410.43871 -3.5178224 -10.338475 5.0151563 -5.2301482 -410.43871 0 1127400 -410.43872 -410.43872 3.4711614 2.9099985 2.0283963 5.4750895 -410.43872 0 1127500 -410.43872 -410.43872 0.19843619 0.22702989 0.19671214 0.17156654 -410.43872 0 1127600 -410.43872 -410.43872 0.023239555 0.025783936 0.023133485 0.020801245 -410.43872 0 1127700 -410.43872 -410.43872 0.00495038 -0.0046707794 0.0040527865 0.015469133 -410.43872 0 1127800 -410.43872 -410.43872 2.208836e-05 4.5064191e-05 9.8943781e-05 -7.7742893e-05 -410.43872 0 1127900 -410.43872 -410.43872 2.9859111e-05 6.1624819e-05 -0.00020027464 0.00022822715 -410.43872 0 1127968 -410.43872 -410.43872 -4.4219426e-08 6.7785223e-07 -7.7841474e-07 -3.2095764e-08 -410.43872 0 Loop time of 1.073 on 1 procs for 764 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438402925 -410.438722039 -410.438722039 Force two-norm initial, final = 0.292604 1.14596e-09 Force max component initial, final = 0.172699 6.65904e-10 Final line search alpha, max atom move = 1 6.65904e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85378 | 0.85378 | 0.85378 | 0.0 | 79.57 Neigh | 0.029377 | 0.029377 | 0.029377 | 0.0 | 2.74 Comm | 0.043886 | 0.043886 | 0.043886 | 0.0 | 4.09 Output | 0.016297 | 0.016297 | 0.016297 | 0.0 | 1.52 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.1288 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127968 -410.40108 -410.40108 147.96244 124.54823 -148.75985 468.09893 -410.40108 0 1128000 -410.40198 -410.40198 9.3786366 7.4736245 2.2031168 18.459169 -410.40198 0 1128100 -410.40206 -410.40206 1.9000587 -3.7927116 6.0185633 3.4743244 -410.40206 0 1128200 -410.40206 -410.40206 -0.032119229 -0.50624407 0.61924171 -0.20935533 -410.40206 0 1128300 -410.40206 -410.40206 0.07549201 0.20271642 -0.0045271867 0.028286796 -410.40206 0 1128400 -410.40206 -410.40206 0.0018722188 0.025953136 -0.04864122 0.02830474 -410.40206 0 1128500 -410.40206 -410.40206 6.104734e-06 0.0001277906 -4.9234418e-05 -6.0241981e-05 -410.40206 0 1128600 -410.40206 -410.40206 -2.5174849e-06 -2.6873848e-06 -1.9992765e-06 -2.8657934e-06 -410.40206 0 1128614 -410.40206 -410.40206 -4.7435947e-07 1.1854911e-07 -7.4786459e-07 -7.9376292e-07 -410.40206 0 Loop time of 0.909625 on 1 procs for 646 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401076298 -410.402060921 -410.402060921 Force two-norm initial, final = 0.450004 1.46865e-09 Force max component initial, final = 0.400371 6.78839e-10 Final line search alpha, max atom move = 1 6.78839e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72604 | 0.72604 | 0.72604 | 0.0 | 79.82 Neigh | 0.038885 | 0.038885 | 0.038885 | 0.0 | 4.27 Comm | 0.048922 | 0.048922 | 0.048922 | 0.0 | 5.38 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.07 Other | | 0.095 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128614 -410.34112 -410.34112 224.84633 65.53791 -62.495825 671.49691 -410.34112 0 1128700 -410.34338 -410.34338 -3.3404456 1.1469851 -0.90330349 -10.265018 -410.34338 0 1128800 -410.34339 -410.34339 4.2263263 4.6269871 5.9358151 2.1161766 -410.34339 0 1128900 -410.34339 -410.34339 -0.095663616 0.089448597 -0.20712581 -0.16931364 -410.34339 0 1129000 -410.34339 -410.34339 0.036196156 0.074525362 -0.27434579 0.3084089 -410.34339 0 1129100 -410.34339 -410.34339 0.0041053852 0.0034672052 0.0038369063 0.0050120441 -410.34339 0 1129200 -410.34339 -410.34339 6.1230361e-07 6.4750247e-06 2.5294799e-08 -4.6634086e-06 -410.34339 0 1129300 -410.34339 -410.34339 4.702577e-10 -5.7155341e-10 8.804852e-10 1.1018413e-09 -410.34339 0 1129338 -410.34339 -410.34339 1.0577405e-08 4.1140053e-09 6.6273172e-09 2.0990894e-08 -410.34339 0 Loop time of 1.04425 on 1 procs for 724 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341123774 -410.343394954 -410.343394954 Force two-norm initial, final = 0.610833 2.74859e-11 Force max component initial, final = 0.574404 1.79534e-11 Final line search alpha, max atom move = 1 1.79534e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80551 | 0.80551 | 0.80551 | 0.0 | 77.14 Neigh | 0.055083 | 0.055083 | 0.055083 | 0.0 | 5.27 Comm | 0.070925 | 0.070925 | 0.070925 | 0.0 | 6.79 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.07 Other | | 0.1118 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129338 -410.26403 -410.26403 237.17205 -78.278156 -69.604242 859.39856 -410.26403 0 1129400 -410.26755 -410.26755 -21.795209 -43.233528 24.53816 -46.690258 -410.26755 0 1129500 -410.26759 -410.26759 1.2831449 0.71379009 0.96205564 2.1735889 -410.26759 0 1129600 -410.26759 -410.26759 -0.67744437 -0.57099565 0.06586129 -1.5271988 -410.26759 0 1129700 -410.26759 -410.26759 -0.0040968953 0.0027111951 0.00037524046 -0.015377122 -410.26759 0 1129800 -410.26759 -410.26759 -0.0017099989 -0.0016153338 -0.001460912 -0.002053751 -410.26759 0 1129900 -410.26759 -410.26759 -2.0233648e-06 -5.1733016e-06 -7.2062177e-06 6.3094248e-06 -410.26759 0 1130000 -410.26759 -410.26759 -1.9375549e-06 -1.705157e-06 -1.8281751e-06 -2.2793326e-06 -410.26759 0 1130100 -410.26759 -410.26759 -1.4606887e-08 -1.0057257e-08 -2.9524744e-08 -4.2386605e-09 -410.26759 0 1130136 -410.26759 -410.26759 -1.0337488e-08 -1.3815197e-08 -9.3928897e-09 -7.8043786e-09 -410.26759 0 Loop time of 1.10626 on 1 procs for 798 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264029052 -410.267586585 -410.267586585 Force two-norm initial, final = 0.779158 1.7795e-11 Force max component initial, final = 0.735266 1.18241e-11 Final line search alpha, max atom move = 1 1.18241e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94055 | 0.94055 | 0.94055 | 0.0 | 85.02 Neigh | 0.047707 | 0.047707 | 0.047707 | 0.0 | 4.31 Comm | 0.041589 | 0.041589 | 0.041589 | 0.0 | 3.76 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.07 Other | | 0.07546 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130136 -410.17588 -410.17588 300.22359 -136.85568 16.965908 1020.5605 -410.17588 0 1130200 -410.1806 -410.1806 -58.551509 -14.995423 -36.191914 -124.46719 -410.1806 0 1130300 -410.1807 -410.1807 0.86815331 3.2886006 -5.8042633 5.1201226 -410.1807 0 1130400 -410.18071 -410.18071 -0.36793784 -0.515344 0.0773634 -0.66583293 -410.18071 0 1130500 -410.18071 -410.18071 0.026944926 0.066906157 0.0011159938 0.012812627 -410.18071 0 1130600 -410.18071 -410.18071 0.00044253933 -0.026899796 0.013405432 0.014821982 -410.18071 0 1130700 -410.18071 -410.18071 0.00063708682 -0.0002387343 0.0012314336 0.00091856112 -410.18071 0 1130800 -410.18071 -410.18071 4.7295581e-05 2.2573802e-05 6.8212746e-05 5.1100196e-05 -410.18071 0 1130900 -410.18071 -410.18071 -9.668263e-08 -1.3658616e-07 -5.905262e-08 -9.4409114e-08 -410.18071 0 1131000 -410.18071 -410.18071 6.9444523e-09 -3.8991439e-09 1.6951027e-08 7.7814737e-09 -410.18071 0 1131075 -410.18071 -410.18071 1.083426e-08 1.0492714e-08 1.4263299e-08 7.7467668e-09 -410.18071 0 Loop time of 1.3086 on 1 procs for 939 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.175877923 -410.180706616 -410.180706616 Force two-norm initial, final = 0.925478 1.66955e-11 Force max component initial, final = 0.873319 1.22082e-11 Final line search alpha, max atom move = 1 1.22082e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 77.96 Neigh | 0.065494 | 0.065494 | 0.065494 | 0.0 | 5.00 Comm | 0.074724 | 0.074724 | 0.074724 | 0.0 | 5.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.07 Other | | 0.1471 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131075 -410.08446 -410.08446 321.53561 -178.26303 48.631205 1094.2386 -410.08446 0 1131100 -410.08938 -410.08938 188.70893 196.1677 206.84146 163.11763 -410.08938 0 1131200 -410.08984 -410.08984 -2.6714938 5.0725237 -18.923868 5.8368628 -410.08984 0 1131300 -410.08985 -410.08985 0.0041440428 0.45576195 -0.51691404 0.073584222 -410.08985 0 1131400 -410.08985 -410.08985 0.32692191 0.045137339 0.56346632 0.37216207 -410.08985 0 1131500 -410.08985 -410.08985 -0.0024241247 -0.013507094 0.0098577045 -0.0036229845 -410.08985 0 1131514 -410.08985 -410.08985 -0.0062984242 -0.039244074 0.026072728 -0.0057239268 -410.08985 0 Loop time of 0.639685 on 1 procs for 439 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.084460495 -410.08984731 -410.08984731 Force two-norm initial, final = 0.99567 4.09158e-05 Force max component initial, final = 0.9366 3.36083e-05 Final line search alpha, max atom move = 1 3.36083e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47719 | 0.47719 | 0.47719 | 0.0 | 74.60 Neigh | 0.021254 | 0.021254 | 0.021254 | 0.0 | 3.32 Comm | 0.027262 | 0.027262 | 0.027262 | 0.0 | 4.26 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.08 Other | | 0.1134 | | | 17.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131514 -409.99501 -409.99501 296.94931 -205.17513 13.415699 1082.6074 -409.99501 0 1131600 -410.00014 -410.00014 -2.1846676 -3.311618 -4.4275262 1.1851415 -410.00014 0 1131700 -410.00016 -410.00016 1.3376079 0.8445109 2.1739033 0.9944096 -410.00016 0 1131800 -410.00016 -410.00016 0.92250761 0.33888537 0.19664747 2.23199 -410.00016 0 1131900 -410.00016 -410.00016 0.47371554 0.7462612 0.2894964 0.38538902 -410.00016 0 1132000 -410.00016 -410.00016 0.0020343567 0.015958745 -0.014596586 0.0047409106 -410.00016 0 1132100 -410.00016 -410.00016 1.3908713e-05 -0.00015631924 0.00017266568 2.5379702e-05 -410.00016 0 1132200 -410.00016 -410.00016 1.8721124e-06 4.0367408e-06 3.8972311e-06 -2.3176347e-06 -410.00016 0 1132300 -410.00016 -410.00016 6.8782721e-08 7.1967128e-08 1.349432e-07 -5.6216259e-10 -410.00016 0 1132400 -410.00016 -410.00016 5.4510589e-09 -7.6064728e-09 1.90188e-08 4.9408496e-09 -410.00016 0 1132423 -410.00016 -410.00016 -9.4939386e-09 -2.0327243e-08 -4.4551049e-09 -3.6994675e-09 -410.00016 0 Loop time of 1.2139 on 1 procs for 909 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.995009416 -410.000158105 -410.000158105 Force two-norm initial, final = 0.987405 1.81901e-11 Force max component initial, final = 0.926903 1.74124e-11 Final line search alpha, max atom move = 1 1.74124e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 84.02 Neigh | 0.033705 | 0.033705 | 0.033705 | 0.0 | 2.78 Comm | 0.021306 | 0.021306 | 0.021306 | 0.0 | 1.76 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.07 Other | | 0.1379 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132423 -410.03151 -410.03151 -100.94319 -16.034201 77.519535 -364.31491 -410.03151 0 1132500 -410.03212 -410.03212 -11.385883 -28.049509 -16.238028 10.129888 -410.03212 0 1132600 -410.03212 -410.03212 0.17773572 -0.062931195 0.19113193 0.40500644 -410.03212 0 1132700 -410.03212 -410.03212 0.35035961 -0.67232106 0.64893405 1.0744658 -410.03212 0 1132800 -410.03212 -410.03212 0.69737017 0.60687561 1.0858845 0.39935036 -410.03212 0 1132826 -410.03212 -410.03212 0.068980606 0.22635197 0.14406788 -0.16347803 -410.03212 0 Loop time of 0.564285 on 1 procs for 403 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.031508797 -410.032124906 -410.032124906 Force two-norm initial, final = 0.333286 0.000275833 Force max component initial, final = 0.312003 0.00019383 Final line search alpha, max atom move = 1 0.00019383 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44806 | 0.44806 | 0.44806 | 0.0 | 79.40 Neigh | 0.06 | 0.06 | 0.06 | 0.0 | 10.63 Comm | 0.025564 | 0.025564 | 0.025564 | 0.0 | 4.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.07 Other | | 0.03014 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132826 -409.94589 -409.94589 250.73144 -219.25613 -11.39326 982.8437 -409.94589 0 1132900 -409.95004 -409.95004 5.5219275 16.568318 15.095433 -15.097968 -409.95004 0 1133000 -409.95009 -409.95009 0.31098629 0.093533093 0.24672395 0.59270183 -409.95009 0 1133100 -409.95009 -409.95009 -0.61738557 -0.37400644 -1.146419 -0.33173131 -409.95009 0 1133200 -409.95009 -409.95009 -0.015714509 -0.015947318 -0.015981185 -0.015215022 -409.95009 0 1133300 -409.95009 -409.95009 -0.011434778 -0.010814349 -0.015328269 -0.0081617166 -409.95009 0 1133400 -409.95009 -409.95009 -0.0015528803 -0.0009668984 -0.0020955643 -0.0015961782 -409.95009 0 1133434 -409.95009 -409.95009 -0.00055967568 -0.00056305359 -0.0003262099 -0.00078976355 -409.95009 0 Loop time of 0.893487 on 1 procs for 608 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.945894627 -409.950090029 -409.950090029 Force two-norm initial, final = 0.901308 8.87663e-07 Force max component initial, final = 0.841633 6.76169e-07 Final line search alpha, max atom move = 1 6.76169e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74595 | 0.74595 | 0.74595 | 0.0 | 83.49 Neigh | 0.032511 | 0.032511 | 0.032511 | 0.0 | 3.64 Comm | 0.032428 | 0.032428 | 0.032428 | 0.0 | 3.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.07 Other | | 0.08183 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133434 -409.87401 -409.87401 272.80917 -171.71021 50.500943 939.63679 -409.87401 0 1133500 -409.87795 -409.87795 -15.92835 3.7879155 -59.506376 7.9334093 -409.87795 0 1133600 -409.87804 -409.87804 -0.15497851 -4.5595932 -2.0607876 6.1554453 -409.87804 0 1133700 -409.87804 -409.87804 0.051121131 0.030603808 0.14165711 -0.018897524 -409.87804 0 1133800 -409.87804 -409.87804 0.0034918158 0.0057692612 0.00098446363 0.0037217227 -409.87804 0 1133808 -409.87804 -409.87804 7.8275054e-05 -0.00020786631 -0.00047706066 0.00091975212 -409.87804 0 Loop time of 0.59407 on 1 procs for 374 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874005129 -409.878043144 -409.878043144 Force two-norm initial, final = 0.854831 1.2528e-05 Force max component initial, final = 0.804828 2.7688e-06 Final line search alpha, max atom move = 1 2.7688e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47171 | 0.47171 | 0.47171 | 0.0 | 79.40 Neigh | 0.026999 | 0.026999 | 0.026999 | 0.0 | 4.54 Comm | 0.023784 | 0.023784 | 0.023784 | 0.0 | 4.00 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.07 Other | | 0.07099 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 73 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133808 -409.81399 -409.81399 252.67747 -179.33743 58.111504 879.25834 -409.81399 0 1133900 -409.81696 -409.81696 0.82725347 1.8366294 5.0212072 -4.3760762 -409.81696 0 1134000 -409.81699 -409.81699 0.69449177 2.0291889 1.9557783 -1.9014919 -409.81699 0 1134100 -409.81699 -409.81699 -0.1700573 -0.33829835 0.046461908 -0.21833545 -409.81699 0 1134200 -409.81699 -409.81699 0.26445654 0.35385376 0.12706503 0.31245085 -409.81699 0 1134300 -409.81699 -409.81699 -0.0099507169 -0.00036342031 0.18866616 -0.21815489 -409.81699 0 1134400 -409.81699 -409.81699 0.0001124433 0.00040024022 -0.0023150743 0.002252164 -409.81699 0 1134500 -409.81699 -409.81699 -2.4158824e-05 2.1033341e-05 0.00022551819 -0.000319028 -409.81699 0 1134600 -409.81699 -409.81699 1.0719935e-06 -5.7110396e-07 1.6038889e-06 2.1831956e-06 -409.81699 0 1134700 -409.81699 -409.81699 -2.2700827e-06 -6.8483088e-07 -2.8544855e-06 -3.2709319e-06 -409.81699 0 1134759 -409.81699 -409.81699 -3.8839528e-08 5.5164601e-08 -7.5470131e-08 -9.6213056e-08 -409.81699 0 Loop time of 1.37176 on 1 procs for 951 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813988871 -409.81699176 -409.81699176 Force two-norm initial, final = 0.798961 1.40467e-10 Force max component initial, final = 0.753329 8.24233e-11 Final line search alpha, max atom move = 1 8.24233e-11 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 84.28 Neigh | 0.038282 | 0.038282 | 0.038282 | 0.0 | 2.79 Comm | 0.053063 | 0.053063 | 0.053063 | 0.0 | 3.87 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.07 Other | | 0.1231 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134759 -409.76558 -409.76558 170.52775 -148.53517 29.564659 630.55377 -409.76558 0 1134800 -409.76723 -409.76723 22.018247 -27.983027 98.556757 -4.5189891 -409.76723 0 1134900 -409.7673 -409.7673 2.2751665 -4.0561204 7.1277784 3.7538414 -409.7673 0 1135000 -409.7673 -409.7673 1.1073333 2.616828 -0.058346208 0.76351808 -409.7673 0 1135100 -409.7673 -409.7673 0.049345905 0.35482384 0.0050049109 -0.21179104 -409.7673 0 1135200 -409.7673 -409.7673 0.0097753928 0.015923496 0.018330179 -0.004927497 -409.7673 0 1135300 -409.7673 -409.7673 0.00023985089 5.0592394e-05 0.00061590019 5.306009e-05 -409.7673 0 1135400 -409.7673 -409.7673 -2.4326863e-07 6.9232114e-05 -3.9645278e-05 -3.0316642e-05 -409.7673 0 1135464 -409.7673 -409.7673 1.4324633e-07 1.3769077e-07 1.2639055e-07 1.6565767e-07 -409.7673 0 Loop time of 1.06957 on 1 procs for 705 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.76558222 -409.767301636 -409.767301636 Force two-norm initial, final = 0.579559 7.72983e-10 Force max component initial, final = 0.540376 1.41954e-10 Final line search alpha, max atom move = 1 1.41954e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86698 | 0.86698 | 0.86698 | 0.0 | 81.06 Neigh | 0.069137 | 0.069137 | 0.069137 | 0.0 | 6.46 Comm | 0.019222 | 0.019222 | 0.019222 | 0.0 | 1.80 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.07 Other | | 0.1133 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135464 -409.72858 -409.72858 130.13529 -109.03338 22.986095 476.45316 -409.72858 0 1135500 -409.7295 -409.7295 -9.2107175 -42.011776 10.672869 3.7067545 -409.7295 0 1135600 -409.72957 -409.72957 -0.81216774 -3.0526183 -1.2324983 1.8486134 -409.72957 0 1135700 -409.72957 -409.72957 0.63293745 1.1376845 0.24867983 0.51244805 -409.72957 0 1135800 -409.72957 -409.72957 0.40213991 -0.012603 0.82049951 0.39852322 -409.72957 0 1135900 -409.72957 -409.72957 0.01614626 -0.045380708 0.18211834 -0.088298852 -409.72957 0 1136000 -409.72957 -409.72957 -0.073376577 -0.083416199 -0.067476307 -0.069237223 -409.72957 0 1136006 -409.72957 -409.72957 -0.0084390803 -0.0024865095 0.005312904 -0.028143635 -409.72957 0 Loop time of 0.754295 on 1 procs for 542 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72857912 -409.729566776 -409.729566776 Force two-norm initial, final = 0.437296 3.14459e-05 Force max component initial, final = 0.408386 2.41215e-05 Final line search alpha, max atom move = 1 2.41215e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60851 | 0.60851 | 0.60851 | 0.0 | 80.67 Neigh | 0.014002 | 0.014002 | 0.014002 | 0.0 | 1.86 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 2.31 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.07 Other | | 0.1137 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136006 -409.70383 -409.70383 88.091704 -65.077906 14.765877 314.58714 -409.70383 0 1136100 -409.70427 -409.70427 -0.93654983 -2.5628964 0.035819301 -0.28257238 -409.70427 0 1136200 -409.70427 -409.70427 -1.4913821 0.087837386 -3.1824909 -1.3794929 -409.70427 0 1136300 -409.70427 -409.70427 -1.3117312 -0.41293838 -1.901641 -1.6206142 -409.70427 0 1136400 -409.70427 -409.70427 -0.0015599859 0.03822812 -0.015979152 -0.026928926 -409.70427 0 1136500 -409.70427 -409.70427 -0.055587968 0.12330238 -0.0965302 -0.19353608 -409.70427 0 1136547 -409.70427 -409.70427 0.010240036 -0.0041940214 0.10004217 -0.065128043 -409.70427 0 Loop time of 0.789393 on 1 procs for 541 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.703834841 -409.704273222 -409.704273222 Force two-norm initial, final = 0.287623 0.000103872 Force max component initial, final = 0.269681 8.57688e-05 Final line search alpha, max atom move = 1 8.57688e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59168 | 0.59168 | 0.59168 | 0.0 | 74.95 Neigh | 0.05047 | 0.05047 | 0.05047 | 0.0 | 6.39 Comm | 0.03815 | 0.03815 | 0.03815 | 0.0 | 4.83 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.07 Other | | 0.1084 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136547 -409.69245 -409.69245 85.08302 72.159487 7.2470777 175.84249 -409.69245 0 1136600 -409.69259 -409.69259 23.049969 18.293432 31.936587 18.91989 -409.69259 0 1136700 -409.6926 -409.6926 0.077210843 0.22804658 0.017820942 -0.014234999 -409.6926 0 1136800 -409.6926 -409.6926 0.044929139 0.075892017 0.033646065 0.025249335 -409.6926 0 1136900 -409.6926 -409.6926 0.00079225911 0.0017580339 -0.00098164254 0.001600386 -409.6926 0 1137000 -409.6926 -409.6926 3.3745452e-09 1.668598e-08 2.0476786e-08 -2.7039131e-08 -409.6926 0 1137100 -409.6926 -409.6926 1.7800033e-09 -4.4090406e-09 2.4328459e-09 7.3162047e-09 -409.6926 0 1137103 -409.6926 -409.6926 5.4351423e-09 5.7439602e-09 7.2734336e-09 3.2880332e-09 -409.6926 0 Loop time of 0.739485 on 1 procs for 556 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692448951 -409.692595765 -409.692595765 Force two-norm initial, final = 0.169733 9.15046e-12 Force max component initial, final = 0.150756 6.23639e-12 Final line search alpha, max atom move = 1 6.23639e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63027 | 0.63027 | 0.63027 | 0.0 | 85.23 Neigh | 0.0069556 | 0.0069556 | 0.0069556 | 0.0 | 0.94 Comm | 0.044216 | 0.044216 | 0.044216 | 0.0 | 5.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.07 Other | | 0.05739 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137103 -409.69417 -409.69417 -5.2145504 8.2582391 -3.1334566 -20.768434 -409.69417 0 1137200 -409.69418 -409.69418 -0.46455212 0.37996384 -0.90479453 -0.86882567 -409.69418 0 1137300 -409.69418 -409.69418 -0.19838291 -0.036645192 -1.0884375 0.52993391 -409.69418 0 1137400 -409.69418 -409.69418 -0.11974775 -0.23350476 0.30557738 -0.43131587 -409.69418 0 1137500 -409.69418 -409.69418 -0.008309342 0.031568301 0.0786147 -0.13511103 -409.69418 0 1137528 -409.69418 -409.69418 -0.017907922 -0.019818737 -0.016612649 -0.01729238 -409.69418 0 Loop time of 0.577243 on 1 procs for 425 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694171962 -409.694182867 -409.694182867 Force two-norm initial, final = 0.0231424 3.45265e-05 Force max component initial, final = 0.0178069 1.69924e-05 Final line search alpha, max atom move = 1 1.69924e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45155 | 0.45155 | 0.45155 | 0.0 | 78.22 Neigh | 0.0034058 | 0.0034058 | 0.0034058 | 0.0 | 0.59 Comm | 0.04175 | 0.04175 | 0.04175 | 0.0 | 7.23 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.08 Other | | 0.08001 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137528 -409.7093 -409.7093 -96.47306 -60.946927 -12.975842 -215.49641 -409.7093 0 1137600 -409.70951 -409.70951 3.5032473 2.5284501 -1.0701703 9.0514622 -409.70951 0 1137700 -409.70951 -409.70951 0.59810915 0.68981917 0.64085616 0.46365212 -409.70951 0 1137800 -409.70951 -409.70951 0.46488937 0.62941507 0.29404641 0.47120663 -409.70951 0 1137900 -409.70951 -409.70951 -2.4195954 -4.0508897 -2.3858812 -0.82201515 -409.70951 0 1138000 -409.70951 -409.70951 0.0030556552 0.10090955 0.052052826 -0.14379541 -409.70951 0 1138100 -409.70951 -409.70951 0.00077317752 0.0031391986 -0.0014269995 0.00060733347 -409.70951 0 1138177 -409.70951 -409.70951 -3.1854501e-07 8.8031074e-07 -1.3527365e-06 -4.8320923e-07 -409.70951 0 Loop time of 0.854583 on 1 procs for 649 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.709295898 -409.709511633 -409.709511633 Force two-norm initial, final = 0.20039 9.75496e-09 Force max component initial, final = 0.184766 2.65901e-09 Final line search alpha, max atom move = 1 2.65901e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73682 | 0.73682 | 0.73682 | 0.0 | 86.22 Neigh | 0.0061312 | 0.0061312 | 0.0061312 | 0.0 | 0.72 Comm | 0.03058 | 0.03058 | 0.03058 | 0.0 | 3.58 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.08018 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138177 -409.73745 -409.73745 -95.217572 78.655596 -20.188633 -344.11968 -409.73745 0 1138200 -409.73795 -409.73795 -5.5897321 -3.7791674 -5.1825283 -7.8075006 -409.73795 0 1138300 -409.73799 -409.73799 -9.6520249 -16.491231 -0.78678555 -11.678059 -409.73799 0 1138400 -409.73799 -409.73799 0.045331041 0.12069088 0.07521907 -0.059916826 -409.73799 0 1138500 -409.73799 -409.73799 -0.0039931663 -0.021471188 0.014220314 -0.0047286253 -409.73799 0 1138600 -409.73799 -409.73799 -8.7058942e-06 8.7791174e-06 2.338448e-05 -5.828128e-05 -409.73799 0 1138700 -409.73799 -409.73799 -6.8484113e-08 -5.555779e-08 5.8831958e-08 -2.0872651e-07 -409.73799 0 1138790 -409.73799 -409.73799 9.2951263e-09 1.5788277e-09 1.4737506e-08 1.1569045e-08 -409.73799 0 Loop time of 0.860643 on 1 procs for 613 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737450951 -409.73799182 -409.73799182 Force two-norm initial, final = 0.315842 1.63152e-11 Force max component initial, final = 0.29502 1.26336e-11 Final line search alpha, max atom move = 1 1.26336e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76176 | 0.76176 | 0.76176 | 0.0 | 88.51 Neigh | 0.013278 | 0.013278 | 0.013278 | 0.0 | 1.54 Comm | 0.027455 | 0.027455 | 0.027455 | 0.0 | 3.19 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.08 Other | | 0.05737 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138790 -409.77767 -409.77767 -134.30012 116.60621 -27.497633 -492.00893 -409.77767 0 1138800 -409.77855 -409.77855 -38.143227 -273.34687 29.284956 129.63223 -409.77855 0 1138900 -409.77878 -409.77878 1.1713926 11.04153 -4.6465406 -2.8808119 -409.77878 0 1139000 -409.77878 -409.77878 0.00094717166 0.31045918 1.0065601 -1.3141778 -409.77878 0 1139100 -409.77878 -409.77878 -0.061020213 -0.022504914 0.026662011 -0.18721774 -409.77878 0 1139200 -409.77878 -409.77878 -0.73196471 -0.70851589 -0.85950452 -0.62787373 -409.77878 0 1139300 -409.77878 -409.77878 0.00052041684 0.00047469391 0.00063935663 0.00044719999 -409.77878 0 1139400 -409.77878 -409.77878 3.7201314e-06 9.0376442e-06 7.1963663e-06 -5.0736163e-06 -409.77878 0 1139500 -409.77878 -409.77878 7.4227889e-08 1.0940525e-06 1.3338025e-06 -2.2051714e-06 -409.77878 0 1139527 -409.77878 -409.77878 -2.0069275e-07 -1.1534309e-07 -3.2086839e-07 -1.6586676e-07 -409.77878 0 Loop time of 1.08547 on 1 procs for 737 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.77766911 -409.778782741 -409.778782741 Force two-norm initial, final = 0.452248 4.00788e-10 Force max component initial, final = 0.421764 2.75024e-10 Final line search alpha, max atom move = 1 2.75024e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83108 | 0.83108 | 0.83108 | 0.0 | 76.56 Neigh | 0.072149 | 0.072149 | 0.072149 | 0.0 | 6.65 Comm | 0.045153 | 0.045153 | 0.045153 | 0.0 | 4.16 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.07 Other | | 0.1362 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139527 -409.82946 -409.82946 -169.95472 150.10183 -32.870024 -627.09596 -409.82946 0 1139600 -409.83127 -409.83127 3.7988787 5.0598882 2.081995 4.254753 -409.83127 0 1139700 -409.8313 -409.8313 0.00087988943 -0.62071231 0.012587079 0.6107649 -409.8313 0 1139800 -409.8313 -409.8313 -0.0095727236 -0.11404922 0.033941241 0.051389813 -409.8313 0 1139882 -409.8313 -409.8313 0.0011129403 0.0010641151 0.0011223941 0.0011523118 -409.8313 0 Loop time of 0.501448 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829462212 -409.831297962 -409.831297962 Force two-norm initial, final = 0.576741 1.66249e-06 Force max component initial, final = 0.537486 9.87741e-07 Final line search alpha, max atom move = 1 9.87741e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36041 | 0.36041 | 0.36041 | 0.0 | 71.87 Neigh | 0.066705 | 0.066705 | 0.066705 | 0.0 | 13.30 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 6.98 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.07 Other | | 0.03892 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139882 -409.89187 -409.89187 -200.77614 177.44261 -35.504361 -744.26667 -409.89187 0 1139900 -409.89423 -409.89423 14.50049 -2.5766792 12.046298 34.03185 -409.89423 0 1140000 -409.8945 -409.8945 3.4431983 3.4567554 4.0700914 2.8027483 -409.8945 0 1140100 -409.8945 -409.8945 0.78219226 3.6527673 3.1642537 -4.4704442 -409.8945 0 1140200 -409.8945 -409.8945 0.4079313 0.52010625 0.10441132 0.59927634 -409.8945 0 1140300 -409.8945 -409.8945 -0.00063219609 -0.0069652195 0.0093480976 -0.0042794664 -409.8945 0 1140400 -409.8945 -409.8945 0.0001126895 1.9482071e-05 8.4941282e-06 0.00031009229 -409.8945 0 1140500 -409.8945 -409.8945 -2.1034389e-05 5.4466021e-05 6.1998861e-05 -0.00017956805 -409.8945 0 1140600 -409.8945 -409.8945 -9.8299151e-07 -1.7009066e-06 -8.22198e-07 -4.2586989e-07 -409.8945 0 1140700 -409.8945 -409.8945 -8.4148773e-09 2.5905335e-08 2.829123e-08 -7.9441197e-08 -409.8945 0 1140752 -409.8945 -409.8945 -4.8654776e-10 -2.3282714e-09 9.8932319e-10 -1.206951e-10 -409.8945 0 Loop time of 0.747049 on 1 procs for 870 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891868395 -409.894502008 -409.894502008 Force two-norm initial, final = 0.684514 3.60512e-12 Force max component initial, final = 0.637796 1.99446e-12 Final line search alpha, max atom move = 1 1.99446e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58635 | 0.58635 | 0.58635 | 0.0 | 78.49 Neigh | 0.05097 | 0.05097 | 0.05097 | 0.0 | 6.82 Comm | 0.051461 | 0.051461 | 0.051461 | 0.0 | 6.89 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.11 Other | | 0.0573 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140752 -409.96403 -409.96403 -230.12046 171.32597 -21.284162 -840.4032 -409.96403 0 1140800 -409.96781 -409.96781 -1.5764427 -8.1181819 -9.776035 13.164889 -409.96781 0 1140900 -409.968 -409.968 -0.69078937 -2.1269789 0.0087771225 0.045833696 -409.968 0 1141000 -409.968 -409.968 -0.99550718 -1.1268408 -1.1762786 -0.68340208 -409.968 0 1141100 -409.968 -409.968 -0.32198055 -0.25327884 -0.034801814 -0.677861 -409.968 0 1141200 -409.968 -409.968 -0.11612185 -0.14705273 -0.26001336 0.058700554 -409.968 0 1141300 -409.968 -409.968 0.0011579406 0.0030429682 0.069550224 -0.06911937 -409.968 0 1141400 -409.968 -409.968 0.025289216 0.014589746 0.024292285 0.036985618 -409.968 0 1141500 -409.968 -409.968 -2.1975397e-06 -0.00018300028 5.3440816e-05 0.00012296684 -409.968 0 1141557 -409.968 -409.968 5.1448257e-08 -2.8019388e-06 2.5900601e-06 3.6622346e-07 -409.968 0 Loop time of 0.636683 on 1 procs for 805 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.964030808 -409.968000126 -409.968000126 Force two-norm initial, final = 0.767716 4.17995e-09 Force max component initial, final = 0.720025 2.39954e-09 Final line search alpha, max atom move = 1 2.39954e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4884 | 0.4884 | 0.4884 | 0.0 | 76.71 Neigh | 0.060202 | 0.060202 | 0.060202 | 0.0 | 9.46 Comm | 0.032503 | 0.032503 | 0.032503 | 0.0 | 5.11 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.12 Other | | 0.05469 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141557 -410.04715 -410.04715 -268.92543 195.17868 -6.3665303 -995.58843 -410.04715 0 1141600 -410.05146 -410.05146 15.6218 -2.5778769 -3.6496611 53.092939 -410.05146 0 1141700 -410.05168 -410.05168 -3.3220578 -2.3372871 -1.9872446 -5.6416417 -410.05168 0 1141800 -410.05168 -410.05168 3.154834 3.9106052 2.3471834 3.2067134 -410.05168 0 1141900 -410.05168 -410.05168 -0.3340771 -0.25327081 -0.57219085 -0.17676965 -410.05168 0 1142000 -410.05168 -410.05168 0.0010067782 0.0060239873 -0.018573593 0.01556994 -410.05168 0 1142100 -410.05168 -410.05168 0.0067834055 0.041458138 -0.013108194 -0.0079997272 -410.05168 0 1142200 -410.05168 -410.05168 0.0029380749 0.00057253399 -0.00047432082 0.0087160116 -410.05168 0 1142300 -410.05168 -410.05168 -0.0025745277 -0.007688923 0.0024127722 -0.0024474322 -410.05168 0 1142400 -410.05168 -410.05168 -2.2129671e-07 8.4111931e-07 -1.353047e-06 -1.5196249e-07 -410.05168 0 1142460 -410.05168 -410.05168 -1.2808351e-08 -1.4611239e-08 -1.147438e-08 -1.2339434e-08 -410.05168 0 Loop time of 0.817483 on 1 procs for 903 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.047148316 -410.051679155 -410.051679155 Force two-norm initial, final = 0.903156 2.2303e-11 Force max component initial, final = 0.852731 1.25085e-11 Final line search alpha, max atom move = 1 1.25085e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69819 | 0.69819 | 0.69819 | 0.0 | 85.41 Neigh | 0.036673 | 0.036673 | 0.036673 | 0.0 | 4.49 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 2.60 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.10 Other | | 0.0604 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142460 -410.13533 -410.13533 -266.01973 186.0432 -26.537767 -957.56461 -410.13533 0 1142500 -410.13962 -410.13962 49.294882 110.03881 60.569237 -22.723399 -410.13962 0 1142600 -410.13987 -410.13987 1.1608684 -2.7879758 7.0923312 -0.82175011 -410.13987 0 1142700 -410.13987 -410.13987 0.51206682 1.1729763 0.7739114 -0.41068728 -410.13987 0 1142800 -410.13987 -410.13987 0.33846212 0.24813777 0.86723782 -0.099989231 -410.13987 0 1142900 -410.13987 -410.13987 0.060357971 0.065748854 0.048530785 0.066794273 -410.13987 0 1143000 -410.13987 -410.13987 -0.0033500515 4.0582275e-05 -0.010303132 0.00021239513 -410.13987 0 1143100 -410.13987 -410.13987 -6.6129188e-07 -1.9985705e-06 -1.61696e-06 1.6316548e-06 -410.13987 0 1143182 -410.13987 -410.13987 -1.1127766e-07 -7.0838893e-08 -9.2026185e-08 -1.7096791e-07 -410.13987 0 Loop time of 0.838417 on 1 procs for 722 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13532561 -410.139867645 -410.139867645 Force two-norm initial, final = 0.873507 2.34889e-10 Force max component initial, final = 0.819938 1.46425e-10 Final line search alpha, max atom move = 1 1.46425e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69634 | 0.69634 | 0.69634 | 0.0 | 83.05 Neigh | 0.0252 | 0.0252 | 0.0252 | 0.0 | 3.01 Comm | 0.051284 | 0.051284 | 0.051284 | 0.0 | 6.12 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.09 Other | | 0.0647 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143182 -410.2222 -410.2222 -256.40406 162.90023 -6.8687477 -925.24366 -410.2222 0 1143200 -410.22602 -410.22602 -27.576757 -22.881051 -24.834556 -35.014666 -410.22602 0 1143300 -410.22655 -410.22655 6.1055105 14.3489 2.5262346 1.4413969 -410.22655 0 1143400 -410.22655 -410.22655 0.021044779 0.33480053 -0.035365118 -0.23630107 -410.22655 0 1143500 -410.22656 -410.22656 -1.1186402 0.15663786 -1.5497238 -1.9628348 -410.22656 0 1143600 -410.22656 -410.22656 0.043997196 0.07404629 0.025251122 0.032694177 -410.22656 0 1143700 -410.22656 -410.22656 -0.00011219628 4.4824218e-05 -0.00025872135 -0.00012269172 -410.22656 0 1143800 -410.22656 -410.22656 -5.8814762e-07 -1.159115e-05 4.6243325e-06 5.2023749e-06 -410.22656 0 1143900 -410.22656 -410.22656 -2.0613801e-08 -2.0195451e-08 -2.2763523e-08 -1.888243e-08 -410.22656 0 1143997 -410.22656 -410.22656 2.8617401e-09 3.987712e-09 1.898502e-09 2.6990062e-09 -410.22656 0 Loop time of 0.822176 on 1 procs for 815 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.222201406 -410.226555323 -410.226555323 Force two-norm initial, final = 0.842124 6.48715e-12 Force max component initial, final = 0.792057 3.41205e-12 Final line search alpha, max atom move = 1 3.41205e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68674 | 0.68674 | 0.68674 | 0.0 | 83.53 Neigh | 0.052764 | 0.052764 | 0.052764 | 0.0 | 6.42 Comm | 0.018699 | 0.018699 | 0.018699 | 0.0 | 2.27 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.06307 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143997 -410.30213 -410.30213 -188.9612 151.75773 22.135988 -740.77732 -410.30213 0 1144000 -410.30292 -410.30292 158.25301 -674.09741 107.6587 1041.1978 -410.30292 0 1144100 -410.30564 -410.30564 8.9405813 12.920844 9.6831495 4.21775 -410.30564 0 1144200 -410.30564 -410.30564 1.1622812 0.71560693 1.8474932 0.92374342 -410.30564 0 1144300 -410.30564 -410.30564 0.10843804 0.13946435 0.23553993 -0.049690178 -410.30564 0 1144400 -410.30564 -410.30564 -0.0052916517 -0.34366964 0.11548618 0.21230851 -410.30564 0 1144500 -410.30564 -410.30564 3.9200742e-05 9.1205839e-05 -0.00023111981 0.00025751619 -410.30564 0 1144600 -410.30564 -410.30564 1.4060914e-05 2.1824289e-05 -5.2812726e-06 2.5639727e-05 -410.30564 0 1144696 -410.30564 -410.30564 1.6262825e-08 2.494089e-07 -5.9445877e-08 -1.4117455e-07 -410.30564 0 Loop time of 0.466389 on 1 procs for 699 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.30212596 -410.305640862 -410.305640862 Force two-norm initial, final = 0.684486 2.70609e-10 Force max component initial, final = 0.633991 2.13359e-10 Final line search alpha, max atom move = 1 2.13359e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37683 | 0.37683 | 0.37683 | 0.0 | 80.80 Neigh | 0.023767 | 0.023767 | 0.023767 | 0.0 | 5.10 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 3.58 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.14 Other | | 0.04834 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144696 -410.36905 -410.36905 -173.29057 84.162812 11.101902 -615.13643 -410.36905 0 1144700 -410.37041 -410.37041 -774.02356 -1075.5969 -569.53793 -676.93583 -410.37041 0 1144800 -410.3713 -410.3713 -4.2184724 -11.55573 -5.6350463 4.5353586 -410.3713 0 1144900 -410.37131 -410.37131 0.38236258 0.1772785 0.22975944 0.74004981 -410.37131 0 1145000 -410.37131 -410.37131 0.058784352 0.32990751 -0.051487696 -0.10206675 -410.37131 0 1145100 -410.37131 -410.37131 -0.013661985 -0.0073863715 -0.020213675 -0.013385908 -410.37131 0 1145146 -410.37131 -410.37131 -8.8025927e-05 -0.00014703686 -9.8548483e-05 -1.8492435e-05 -410.37131 0 Loop time of 0.529901 on 1 procs for 450 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369045329 -410.371311535 -410.371311535 Force two-norm initial, final = 0.563679 3.77429e-07 Force max component initial, final = 0.526341 1.25773e-07 Final line search alpha, max atom move = 1 1.25773e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42948 | 0.42948 | 0.42948 | 0.0 | 81.05 Neigh | 0.027051 | 0.027051 | 0.027051 | 0.0 | 5.10 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 3.66 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.08 Other | | 0.0534 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145146 -410.41638 -410.41638 -115.23952 -16.251778 68.77145 -398.23824 -410.41638 0 1145200 -410.41738 -410.41738 -1.4407809 -8.8379561 0.29503733 4.2205761 -410.41738 0 1145300 -410.4174 -410.4174 0.83263068 0.92605826 1.3920443 0.17978948 -410.4174 0 1145400 -410.4174 -410.4174 0.91579964 0.82283643 0.55463672 1.3699258 -410.4174 0 1145472 -410.4174 -410.4174 -0.010354116 -0.010410477 -0.013623635 -0.0070282363 -410.4174 0 Loop time of 0.259934 on 1 procs for 326 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41637763 -410.417403981 -410.417403981 Force two-norm initial, final = 0.369395 1.721e-05 Force max component initial, final = 0.340703 1.16536e-05 Final line search alpha, max atom move = 1 1.16536e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19524 | 0.19524 | 0.19524 | 0.0 | 75.11 Neigh | 0.028923 | 0.028923 | 0.028923 | 0.0 | 11.13 Comm | 0.0099196 | 0.0099196 | 0.0099196 | 0.0 | 3.82 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.13 Other | | 0.02544 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145472 -410.44024 -410.44024 -92.95443 -138.29891 105.27982 -245.84419 -410.44024 0 1145500 -410.44057 -410.44057 -4.9021238 8.506562 -12.058298 -11.154635 -410.44057 0 1145600 -410.44059 -410.44059 -8.091943 -10.036055 -1.5959859 -12.643788 -410.44059 0 1145700 -410.44059 -410.44059 -0.79499901 -1.6238805 0.11688474 -0.87800123 -410.44059 0 1145800 -410.44059 -410.44059 -0.17404231 -0.049935913 -0.75305431 0.28086329 -410.44059 0 1145900 -410.44059 -410.44059 0.022001612 -0.016856211 0.004979445 0.077881603 -410.44059 0 1146000 -410.44059 -410.44059 -0.00043309999 -0.0013354762 -0.0010055121 0.0010416883 -410.44059 0 1146100 -410.44059 -410.44059 -1.6500747e-05 3.7542366e-05 -0.00016328311 7.6238498e-05 -410.44059 0 1146200 -410.44059 -410.44059 -1.2018941e-06 6.9385738e-07 -1.5730931e-06 -2.7264468e-06 -410.44059 0 1146300 -410.44059 -410.44059 3.4368361e-08 5.0342821e-08 -1.7566329e-07 2.2842555e-07 -410.44059 0 1146400 -410.44059 -410.44059 -1.7410622e-09 -2.2823333e-09 4.3575497e-10 -3.3766082e-09 -410.44059 0 1146500 -410.44059 -410.44059 -4.0824566e-10 -1.6692408e-09 -1.0871931e-09 1.5316969e-09 -410.44059 0 1146600 -410.44059 -410.44059 8.2770352e-10 2.4061475e-09 -1.0140387e-09 1.0910017e-09 -410.44059 0 1146611 -410.44059 -410.44059 9.7707205e-10 2.1886716e-09 1.2269394e-09 -4.8439482e-10 -410.44059 0 Loop time of 1.33882 on 1 procs for 1139 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440244702 -410.440592689 -410.440592689 Force two-norm initial, final = 0.267162 2.41372e-12 Force max component initial, final = 0.210306 1.87227e-12 Final line search alpha, max atom move = 1 1.87227e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 79.28 Neigh | 0.02947 | 0.02947 | 0.02947 | 0.0 | 2.20 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 8.18 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.08 Other | | 0.1372 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146611 -410.43858 -410.43858 3.1991981 -188.76998 167.7295 30.638078 -410.43858 0 1146700 -410.43863 -410.43863 -2.5785669 -3.5138945 -2.6919712 -1.5298351 -410.43863 0 1146800 -410.43864 -410.43864 -0.10845579 0.13447264 -0.25906705 -0.20077296 -410.43864 0 1146900 -410.43864 -410.43864 -0.33837619 -0.24499171 -0.44729249 -0.32284436 -410.43864 0 1147000 -410.43864 -410.43864 0.00048730725 0.0096098245 -0.0062602977 -0.001887605 -410.43864 0 1147100 -410.43864 -410.43864 3.2363849e-05 -0.00011146213 0.00012148776 8.7065912e-05 -410.43864 0 1147200 -410.43864 -410.43864 1.2715558e-06 7.1498085e-06 -8.1251284e-06 4.7899871e-06 -410.43864 0 1147300 -410.43864 -410.43864 1.3046491e-08 1.0603215e-07 -6.7440874e-08 5.4819852e-10 -410.43864 0 1147360 -410.43864 -410.43864 3.6136275e-09 3.8593854e-09 3.9590822e-09 3.022415e-09 -410.43864 0 Loop time of 0.780539 on 1 procs for 749 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438578764 -410.438635212 -410.438635212 Force two-norm initial, final = 0.218745 5.62365e-12 Force max component initial, final = 0.16147 3.38604e-12 Final line search alpha, max atom move = 1 3.38604e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63819 | 0.63819 | 0.63819 | 0.0 | 81.76 Neigh | 0.0071771 | 0.0071771 | 0.0071771 | 0.0 | 0.92 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 2.07 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.1182 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147360 -410.41388 -410.41388 24.143433 -266.30482 170.70614 168.02898 -410.41388 0 1147400 -410.41421 -410.41421 15.801244 20.370073 -21.327205 48.360864 -410.41421 0 1147500 -410.41422 -410.41422 -0.52149194 -1.1743132 -3.8446901 3.4545275 -410.41422 0 1147600 -410.41423 -410.41423 0.57913101 0.31605352 0.61952823 0.80181128 -410.41423 0 1147700 -410.41423 -410.41423 -0.024727325 -0.05597364 0.074163715 -0.09237205 -410.41423 0 1147800 -410.41423 -410.41423 7.1970384e-06 -2.653205e-05 -2.2951504e-05 7.107467e-05 -410.41423 0 1147900 -410.41423 -410.41423 1.4262523e-08 1.0138171e-07 -5.3565264e-08 -5.0288751e-09 -410.41423 0 1148000 -410.41423 -410.41423 4.5238827e-09 2.1697759e-08 -8.5733903e-09 4.4727988e-10 -410.41423 0 1148062 -410.41423 -410.41423 7.4637496e-09 5.6221672e-09 9.4639348e-09 7.3051469e-09 -410.41423 0 Loop time of 0.903299 on 1 procs for 702 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413880047 -410.414225383 -410.414225383 Force two-norm initial, final = 0.314293 1.50757e-11 Force max component initial, final = 0.227793 8.09445e-12 Final line search alpha, max atom move = 1 8.09445e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75066 | 0.75066 | 0.75066 | 0.0 | 83.10 Neigh | 0.02125 | 0.02125 | 0.02125 | 0.0 | 2.35 Comm | 0.047832 | 0.047832 | 0.047832 | 0.0 | 5.30 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.08 Other | | 0.08269 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148062 -410.37217 -410.37217 79.591708 -306.40295 186.98718 358.19089 -410.37217 0 1148100 -410.37303 -410.37303 34.730588 13.307469 60.536546 30.34775 -410.37303 0 1148200 -410.37305 -410.37305 -0.8679765 -2.1100739 0.63801668 -1.1318723 -410.37305 0 1148300 -410.37305 -410.37305 -0.61795967 1.0511018 -0.48699419 -2.4179866 -410.37305 0 1148400 -410.37305 -410.37305 1.3019571 1.5579196 0.59416648 1.7537853 -410.37305 0 1148500 -410.37305 -410.37305 0.00070305302 0.0097372831 0.0040565686 -0.011684693 -410.37305 0 1148600 -410.37305 -410.37305 0.00041048999 0.00042994935 0.0005807074 0.00022081322 -410.37305 0 1148700 -410.37305 -410.37305 0.0001035692 7.880834e-05 0.00012090007 0.00011099919 -410.37305 0 1148800 -410.37305 -410.37305 -4.8147739e-07 4.4358328e-07 -1.3379133e-06 -5.5010213e-07 -410.37305 0 1148868 -410.37305 -410.37305 7.2199409e-09 -1.3618774e-07 9.1130169e-08 6.6717393e-08 -410.37305 0 Loop time of 0.640068 on 1 procs for 806 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372172592 -410.373051645 -410.373051645 Force two-norm initial, final = 0.450299 1.51797e-10 Force max component initial, final = 0.306408 1.16539e-10 Final line search alpha, max atom move = 1 1.16539e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5332 | 0.5332 | 0.5332 | 0.0 | 83.30 Neigh | 0.033211 | 0.033211 | 0.033211 | 0.0 | 5.19 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 2.82 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.11 Other | | 0.05478 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148868 -410.31994 -410.31994 114.19439 -323.72035 188.74316 477.56036 -410.31994 0 1148900 -410.32129 -410.32129 11.464827 25.554627 12.552687 -3.7128331 -410.32129 0 1149000 -410.32134 -410.32134 -1.5160726 -4.3007754 0.063416777 -0.31085934 -410.32134 0 1149100 -410.32135 -410.32135 -0.85300538 -1.3366853 -0.6752728 -0.54705805 -410.32135 0 1149200 -410.32135 -410.32135 -0.70520485 -0.85694267 -0.59933311 -0.65933875 -410.32135 0 1149300 -410.32135 -410.32135 -0.24924372 -0.57121571 -0.23733759 0.060822135 -410.32135 0 1149400 -410.32135 -410.32135 0.0040616578 -0.013518996 0.04765292 -0.021948951 -410.32135 0 1149500 -410.32135 -410.32135 0.0098010658 0.040765662 0.052662483 -0.064024948 -410.32135 0 1149600 -410.32135 -410.32135 -0.023334802 -0.046482365 -0.0053411584 -0.018180883 -410.32135 0 1149700 -410.32135 -410.32135 -1.5590355e-06 -1.3457053e-06 -2.237285e-06 -1.0941163e-06 -410.32135 0 1149800 -410.32135 -410.32135 3.0652178e-10 9.2711846e-09 -7.2468635e-09 -1.1047558e-09 -410.32135 0 1149820 -410.32135 -410.32135 -2.775579e-09 -3.4798674e-09 -1.8098931e-09 -3.0369764e-09 -410.32135 0 Loop time of 0.913805 on 1 procs for 952 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319941358 -410.321345848 -410.321345848 Force two-norm initial, final = 0.541667 4.99662e-12 Force max component initial, final = 0.408548 2.97809e-12 Final line search alpha, max atom move = 1 2.97809e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71722 | 0.71722 | 0.71722 | 0.0 | 78.49 Neigh | 0.095753 | 0.095753 | 0.095753 | 0.0 | 10.48 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 2.38 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.09 Other | | 0.07803 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149820 -410.26351 -410.26351 181.66026 -304.76732 206.44094 643.30716 -410.26351 0 1149900 -410.26546 -410.26546 -10.350416 20.333887 -9.3102444 -42.074892 -410.26546 0 1150000 -410.26547 -410.26547 -1.2364261 -3.6308594 0.55417026 -0.63258927 -410.26547 0 1150100 -410.26547 -410.26547 -0.29839621 0.64974039 -1.910975 0.36604601 -410.26547 0 1150200 -410.26547 -410.26547 0.026985282 0.063685139 0.087724233 -0.070453527 -410.26547 0 1150300 -410.26547 -410.26547 0.0068446247 0.0067502984 0.0077361647 0.0060474109 -410.26547 0 1150400 -410.26547 -410.26547 0.0030219056 0.0015364523 0.0027490737 0.0047801906 -410.26547 0 1150500 -410.26547 -410.26547 4.1766202e-05 -3.9124404e-05 6.8843197e-05 9.5579812e-05 -410.26547 0 1150600 -410.26547 -410.26547 -5.961277e-10 1.5829413e-08 -1.3169767e-08 -4.4480293e-09 -410.26547 0 1150666 -410.26547 -410.26547 1.0349299e-09 -8.7253627e-12 2.5483816e-09 5.6513347e-10 -410.26547 0 Loop time of 0.7244 on 1 procs for 846 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263513962 -410.265466878 -410.265466878 Force two-norm initial, final = 0.657811 4.42085e-12 Force max component initial, final = 0.550392 2.18037e-12 Final line search alpha, max atom move = 1 2.18037e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61509 | 0.61509 | 0.61509 | 0.0 | 84.91 Neigh | 0.018142 | 0.018142 | 0.018142 | 0.0 | 2.50 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 2.54 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.11 Other | | 0.07183 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150666 -410.20881 -410.20881 173.42572 -279.16825 181.4134 618.032 -410.20881 0 1150700 -410.2105 -410.2105 -5.4228332 -9.86231 4.0250607 -10.43125 -410.2105 0 1150800 -410.21061 -410.21061 1.1917624 1.0536258 1.0751162 1.4465451 -410.21061 0 1150900 -410.21061 -410.21061 -0.052725258 -0.22206339 -0.17807501 0.24196263 -410.21061 0 1151000 -410.21061 -410.21061 0.027840223 0.015994633 -0.18174854 0.24927458 -410.21061 0 1151100 -410.21061 -410.21061 0.00074804973 -0.00045462853 -0.0019926241 0.0046914018 -410.21061 0 1151200 -410.21061 -410.21061 2.8573968e-05 4.1093012e-05 1.8108541e-05 2.652035e-05 -410.21061 0 1151300 -410.21061 -410.21061 -1.4562704e-09 1.7926465e-08 1.2839705e-08 -3.5134981e-08 -410.21061 0 1151400 -410.21061 -410.21061 -5.1042969e-09 -3.5689572e-09 -3.6473279e-09 -8.0966057e-09 -410.21061 0 1151417 -410.21061 -410.21061 -5.2948617e-10 -1.537464e-09 -1.6018244e-09 1.5508299e-09 -410.21061 0 Loop time of 0.691787 on 1 procs for 751 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208806338 -410.210613164 -410.210613164 Force two-norm initial, final = 0.624169 3.39614e-12 Force max component initial, final = 0.528847 1.37074e-12 Final line search alpha, max atom move = 1 1.37074e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.584 | 0.584 | 0.584 | 0.0 | 84.42 Neigh | 0.016273 | 0.016273 | 0.016273 | 0.0 | 2.35 Comm | 0.027099 | 0.027099 | 0.027099 | 0.0 | 3.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.10 Other | | 0.06357 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 43 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151417 -410.15961 -410.15961 180.7504 -192.55648 161.67143 573.13626 -410.15961 0 1151500 -410.16112 -410.16112 1.6416204 -2.2864107 2.0055594 5.2057126 -410.16112 0 1151600 -410.16113 -410.16113 2.9008782 5.5043295 0.71879184 2.4795133 -410.16113 0 1151700 -410.16113 -410.16113 1.0078046 1.6903771 0.82340544 0.50963129 -410.16113 0 1151800 -410.16113 -410.16113 -0.33403877 1.4517307 -1.5395749 -0.91427215 -410.16113 0 1151900 -410.16113 -410.16113 -0.0090518928 -0.012107882 -0.0071625938 -0.0078852024 -410.16113 0 1152000 -410.16113 -410.16113 -0.00076675369 -0.0029259258 0.00063902447 -1.3359733e-05 -410.16113 0 Loop time of 0.58255 on 1 procs for 583 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.159606606 -410.161126618 -410.161126618 Force two-norm initial, final = 0.557785 2.8906e-06 Force max component initial, final = 0.490502 2.50487e-06 Final line search alpha, max atom move = 1 2.50487e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48911 | 0.48911 | 0.48911 | 0.0 | 83.96 Neigh | 0.016255 | 0.016255 | 0.016255 | 0.0 | 2.79 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 2.32 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.06304 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152000 -410.11997 -410.11997 151.55865 -148.57547 128.00139 475.25003 -410.11997 0 1152100 -410.12101 -410.12101 -6.1902575 -4.7716795 -7.2309594 -6.5681337 -410.12101 0 1152200 -410.12101 -410.12101 0.15600435 -0.1504257 -0.53567025 1.154109 -410.12101 0 1152300 -410.12101 -410.12101 -0.02218668 -0.035473404 -0.0038213051 -0.027265332 -410.12101 0 1152400 -410.12101 -410.12101 -0.00020687283 -0.00022689075 -0.00018881308 -0.00020491465 -410.12101 0 1152500 -410.12101 -410.12101 1.1956407e-08 7.558668e-09 1.7712782e-08 1.0597771e-08 -410.12101 0 1152561 -410.12101 -410.12101 2.6519196e-10 3.2762631e-11 -2.413322e-09 3.1761352e-09 -410.12101 0 Loop time of 0.434445 on 1 procs for 561 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.11997231 -410.121013548 -410.121013548 Force two-norm initial, final = 0.458382 3.65844e-12 Force max component initial, final = 0.406792 2.71843e-12 Final line search alpha, max atom move = 1 2.71843e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3625 | 0.3625 | 0.3625 | 0.0 | 83.44 Neigh | 0.011307 | 0.011307 | 0.011307 | 0.0 | 2.60 Comm | 0.013526 | 0.013526 | 0.013526 | 0.0 | 3.11 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.14 Other | | 0.04643 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152561 -410.09063 -410.09063 96.912921 -136.21408 85.078996 341.87384 -410.09063 0 1152600 -410.09115 -410.09115 1.9017258 1.6520471 1.4018632 2.651267 -410.09115 0 1152700 -410.09117 -410.09117 -0.035693743 0.84940042 -1.1168119 0.16033029 -410.09117 0 1152800 -410.09117 -410.09117 -0.023675571 -0.10808531 0.078924643 -0.04186605 -410.09117 0 1152900 -410.09117 -410.09117 -0.0063617346 -0.0066144384 -0.019534041 0.0070632761 -410.09117 0 1153000 -410.09117 -410.09117 6.7086754e-07 1.3540313e-06 1.3976629e-09 6.5717361e-07 -410.09117 0 1153035 -410.09117 -410.09117 6.8040262e-08 9.7646425e-08 1.004712e-08 9.6427239e-08 -410.09117 0 Loop time of 0.44012 on 1 procs for 474 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.090630814 -410.091167551 -410.091167551 Force two-norm initial, final = 0.335987 1.44391e-10 Force max component initial, final = 0.292667 8.36076e-11 Final line search alpha, max atom move = 1 8.36076e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35207 | 0.35207 | 0.35207 | 0.0 | 80.00 Neigh | 0.011694 | 0.011694 | 0.011694 | 0.0 | 2.66 Comm | 0.027047 | 0.027047 | 0.027047 | 0.0 | 6.15 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.10 Other | | 0.0488 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153035 -410.07252 -410.07252 82.7315 -23.957757 51.518881 220.63338 -410.07252 0 1153100 -410.07273 -410.07273 -1.0790404 0.239731 -2.7818776 -0.69497469 -410.07273 0 1153200 -410.07273 -410.07273 0.036707589 0.13016168 -0.2204375 0.20039859 -410.07273 0 1153300 -410.07273 -410.07273 -0.0067992445 -0.010082161 0.0041929348 -0.014508507 -410.07273 0 1153319 -410.07273 -410.07273 0.00064167921 0.00088978139 -0.0014257974 0.0024610536 -410.07273 0 Loop time of 0.364525 on 1 procs for 284 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072515155 -410.072734341 -410.072734341 Force two-norm initial, final = 0.203534 4.1273e-06 Force max component initial, final = 0.188894 2.10697e-06 Final line search alpha, max atom move = 1 2.10697e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31658 | 0.31658 | 0.31658 | 0.0 | 86.85 Neigh | 0.0063245 | 0.0063245 | 0.0063245 | 0.0 | 1.74 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 6.03 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.08 Other | | 0.01933 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153319 -410.06717 -410.06717 41.049872 30.371445 15.981686 76.796486 -410.06717 0 1153400 -410.06721 -410.06721 1.5514842 0.99892443 1.8041022 1.851426 -410.06721 0 1153500 -410.06721 -410.06721 -0.63470069 -0.90911742 0.12926979 -1.1242544 -410.06721 0 1153600 -410.06721 -410.06721 -0.074308941 -0.09503097 -0.16571122 0.037815364 -410.06721 0 1153700 -410.06721 -410.06721 -0.0042227885 -0.00375877 0.0029104393 -0.011820035 -410.06721 0 1153800 -410.06721 -410.06721 -2.2680769e-06 2.8715618e-05 -3.1590588e-05 -3.9292612e-06 -410.06721 0 1153900 -410.06721 -410.06721 -1.2782676e-07 -4.3352336e-06 2.3141675e-06 1.6375859e-06 -410.06721 0 1154000 -410.06721 -410.06721 1.6787023e-09 4.0632205e-09 6.1436247e-11 9.1145021e-10 -410.06721 0 1154100 -410.06721 -410.06721 5.3013798e-09 1.8543682e-08 9.7592869e-09 -1.2398829e-08 -410.06721 0 1154197 -410.06721 -410.06721 4.688137e-10 7.2118099e-10 2.3009783e-09 -1.6157182e-09 -410.06721 0 Loop time of 0.548024 on 1 procs for 878 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.067172234 -410.067209885 -410.067209885 Force two-norm initial, final = 0.0758186 3.14988e-12 Force max component initial, final = 0.0657535 1.97019e-12 Final line search alpha, max atom move = 1 1.97019e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45407 | 0.45407 | 0.45407 | 0.0 | 82.86 Neigh | 0.017851 | 0.017851 | 0.017851 | 0.0 | 3.26 Comm | 0.018166 | 0.018166 | 0.018166 | 0.0 | 3.31 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.14 Other | | 0.05702 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154197 -410.07392 -410.07392 -42.436996 -12.039523 -23.060258 -92.211207 -410.07392 0 1154200 -410.07393 -410.07393 84.690635 8.0026252 55.343455 190.72582 -410.07393 0 1154300 -410.07398 -410.07398 -0.040827299 0.014939639 0.020549203 -0.15797074 -410.07398 0 1154400 -410.07398 -410.07398 -0.012298464 -0.048986312 -0.046472428 0.058563348 -410.07398 0 1154500 -410.07398 -410.07398 -0.0059618173 -0.019136982 0.012319947 -0.011068417 -410.07398 0 1154573 -410.07398 -410.07398 0.00096549653 0.0009133867 0.00098879499 0.00099430789 -410.07398 0 Loop time of 0.365934 on 1 procs for 376 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.073917204 -410.073975296 -410.073975296 Force two-norm initial, final = 0.0875369 1.98005e-06 Force max component initial, final = 0.0789543 8.51358e-07 Final line search alpha, max atom move = 1 8.51358e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30249 | 0.30249 | 0.30249 | 0.0 | 82.66 Neigh | 0.0031552 | 0.0031552 | 0.0031552 | 0.0 | 0.86 Comm | 0.0082495 | 0.0082495 | 0.0082495 | 0.0 | 2.25 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.10 Other | | 0.05161 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154573 -410.09328 -410.09328 -38.769217 55.286408 -41.305436 -130.28862 -410.09328 0 1154600 -410.0935 -410.0935 36.408803 33.289491 84.176952 -8.2400332 -410.0935 0 1154700 -410.09353 -410.09353 0.3249887 0.55761687 0.79082593 -0.3734767 -410.09353 0 1154800 -410.09353 -410.09353 -0.32944447 0.85117451 -0.6629032 -1.1766047 -410.09353 0 1154900 -410.09353 -410.09353 0.001902958 0.11405502 0.32199104 -0.43033719 -410.09353 0 1154935 -410.09353 -410.09353 -0.046109199 -0.036041094 -0.039343214 -0.062943288 -410.09353 0 Loop time of 0.240244 on 1 procs for 362 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.093283273 -410.093525468 -410.093525468 Force two-norm initial, final = 0.139028 9.57079e-05 Force max component initial, final = 0.111553 5.38934e-05 Final line search alpha, max atom move = 1 5.38934e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19393 | 0.19393 | 0.19393 | 0.0 | 80.72 Neigh | 0.011926 | 0.011926 | 0.011926 | 0.0 | 4.96 Comm | 0.0085745 | 0.0085745 | 0.0085745 | 0.0 | 3.57 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.08 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.15 Other | | 0.02527 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154935 -410.12393 -410.12393 -52.110636 165.41559 -73.528922 -248.21858 -410.12393 0 1155000 -410.12438 -410.12438 -1.6105564 -5.6399256 -0.57728798 1.3855444 -410.12438 0 1155100 -410.12438 -410.12438 0.39905821 0.65350918 0.32994174 0.21372371 -410.12438 0 1155200 -410.12438 -410.12438 -0.0060710858 -0.27487143 0.078913947 0.17774422 -410.12438 0 1155300 -410.12438 -410.12438 0.0024210736 -0.036119522 0.037094527 0.0062882159 -410.12438 0 1155352 -410.12438 -410.12438 -5.7213416e-06 0.00054155732 -0.00042166825 -0.00013705309 -410.12438 0 Loop time of 0.264215 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123926373 -410.124381451 -410.124381451 Force two-norm initial, final = 0.27752 6.04902e-07 Force max component initial, final = 0.212508 4.63569e-07 Final line search alpha, max atom move = 1 4.63569e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21164 | 0.21164 | 0.21164 | 0.0 | 80.10 Neigh | 0.015609 | 0.015609 | 0.015609 | 0.0 | 5.91 Comm | 0.0095327 | 0.0095327 | 0.0095327 | 0.0 | 3.61 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.16 Other | | 0.02696 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155352 -410.16453 -410.16453 -122.11069 130.91936 -119.31767 -377.93375 -410.16453 0 1155400 -410.16545 -410.16545 -47.003796 -7.4997877 -86.837744 -46.673858 -410.16545 0 1155500 -410.16548 -410.16548 -0.23186637 -0.40857537 0.67549795 -0.96252168 -410.16548 0 1155600 -410.16549 -410.16549 0.10667459 -0.61309666 0.97407561 -0.040955187 -410.16549 0 1155700 -410.16549 -410.16549 0.058203329 0.19515341 -0.038399047 0.017855624 -410.16549 0 1155800 -410.16549 -410.16549 0.057299927 0.021569818 0.09320179 0.057128173 -410.16549 0 1155896 -410.16549 -410.16549 -0.0045418329 -0.0044985709 -0.0042107704 -0.0049161575 -410.16549 0 Loop time of 0.356649 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1645263 -410.165485738 -410.165485738 Force two-norm initial, final = 0.378373 6.86917e-06 Force max component initial, final = 0.323545 4.20888e-06 Final line search alpha, max atom move = 1 4.20888e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28501 | 0.28501 | 0.28501 | 0.0 | 79.91 Neigh | 0.02094 | 0.02094 | 0.02094 | 0.0 | 5.87 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 3.65 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.16 Other | | 0.03705 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155896 -410.21377 -410.21377 -147.34085 239.94668 -148.66899 -533.30023 -410.21377 0 1155900 -410.21437 -410.21437 -639.87045 -626.95784 -279.94422 -1012.7093 -410.21437 0 1156000 -410.21521 -410.21521 1.2433212 7.202294 -9.928928 6.4565975 -410.21521 0 1156100 -410.21521 -410.21521 -0.18367227 0.012194827 -0.088563107 -0.47464853 -410.21521 0 1156200 -410.21521 -410.21521 -0.021863096 -0.054821868 0.018248659 -0.029016079 -410.21521 0 1156300 -410.21521 -410.21521 -0.017342735 0.030764744 -0.060228595 -0.022564352 -410.21521 0 1156400 -410.21521 -410.21521 3.430449e-05 2.9408803e-05 5.6824754e-05 1.6679912e-05 -410.21521 0 1156442 -410.21521 -410.21521 1.3628472e-08 2.919383e-06 -2.4161705e-06 -4.6232711e-07 -410.21521 0 Loop time of 0.466854 on 1 procs for 546 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21376878 -410.215213705 -410.215213705 Force two-norm initial, final = 0.536663 3.34786e-09 Force max component initial, final = 0.456499 2.49811e-09 Final line search alpha, max atom move = 1 2.49811e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38547 | 0.38547 | 0.38547 | 0.0 | 82.57 Neigh | 0.017117 | 0.017117 | 0.017117 | 0.0 | 3.67 Comm | 0.013095 | 0.013095 | 0.013095 | 0.0 | 2.80 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.11 Other | | 0.05057 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156442 -410.26734 -410.26734 -211.11962 232.26516 -177.43371 -688.1903 -410.26734 0 1156500 -410.26935 -410.26935 1.0744399 3.7512925 -11.798951 11.270978 -410.26935 0 1156600 -410.26939 -410.26939 2.6125455 2.6361295 3.5849843 1.6165227 -410.26939 0 1156700 -410.26939 -410.26939 0.49236508 0.37284402 0.88210892 0.22214231 -410.26939 0 1156783 -410.26939 -410.26939 0.0076068327 0.010812338 -0.041974979 0.05398314 -410.26939 0 Loop time of 0.242959 on 1 procs for 341 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.267335711 -410.269394111 -410.269394111 Force two-norm initial, final = 0.661398 6.29308e-05 Force max component initial, final = 0.589003 4.62094e-05 Final line search alpha, max atom move = 1 4.62094e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19046 | 0.19046 | 0.19046 | 0.0 | 78.39 Neigh | 0.017716 | 0.017716 | 0.017716 | 0.0 | 7.29 Comm | 0.008924 | 0.008924 | 0.008924 | 0.0 | 3.67 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.13 Other | | 0.02548 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156783 -410.32239 -410.32239 -211.859 252.60958 -195.24077 -692.94579 -410.32239 0 1156800 -410.32419 -410.32419 0.42719651 199.01012 -68.251628 -129.4769 -410.32419 0 1156900 -410.32449 -410.32449 7.6231375 12.593359 3.0043719 7.2716818 -410.32449 0 1157000 -410.32449 -410.32449 -0.4288771 0.15793919 1.0975172 -2.5420877 -410.32449 0 1157100 -410.32449 -410.32449 -0.0060226988 -0.088138988 -0.12578747 0.19585837 -410.32449 0 1157200 -410.32449 -410.32449 -0.00045509593 -0.00049573465 -0.00042749748 -0.00044205564 -410.32449 0 1157300 -410.32449 -410.32449 -4.0076956e-07 7.7326178e-06 -1.1911241e-05 2.976314e-06 -410.32449 0 1157375 -410.32449 -410.32449 2.7443294e-09 -3.2623163e-08 3.4229317e-08 6.626834e-09 -410.32449 0 Loop time of 0.538789 on 1 procs for 592 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32238655 -410.324490865 -410.324490865 Force two-norm initial, final = 0.67424 6.20247e-11 Force max component initial, final = 0.592968 2.92889e-11 Final line search alpha, max atom move = 1 2.92889e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41896 | 0.41896 | 0.41896 | 0.0 | 77.76 Neigh | 0.018994 | 0.018994 | 0.018994 | 0.0 | 3.53 Comm | 0.013447 | 0.013447 | 0.013447 | 0.0 | 2.50 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.10 Other | | 0.08672 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157375 -410.37303 -410.37303 -146.06621 290.32444 -200.27403 -528.24904 -410.37303 0 1157400 -410.37438 -410.37438 -5.4812432 -24.127801 1.7895267 5.8945448 -410.37438 0 1157500 -410.3745 -410.3745 1.2717191 1.5701632 1.3470696 0.89792448 -410.3745 0 1157600 -410.3745 -410.3745 -0.28158501 -0.17217592 -0.34289542 -0.32968369 -410.3745 0 1157700 -410.3745 -410.3745 0.00012809104 1.8247445e-05 -0.00095493349 0.0013209592 -410.3745 0 1157716 -410.3745 -410.3745 0.00022601472 0.00030560208 0.00026555863 0.00010688346 -410.3745 0 Loop time of 0.292589 on 1 procs for 341 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373025031 -410.374502948 -410.374502948 Force two-norm initial, final = 0.562569 4.92587e-07 Force max component initial, final = 0.451954 2.61356e-07 Final line search alpha, max atom move = 1 2.61356e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24851 | 0.24851 | 0.24851 | 0.0 | 84.93 Neigh | 0.012938 | 0.012938 | 0.012938 | 0.0 | 4.42 Comm | 0.0079894 | 0.0079894 | 0.0079894 | 0.0 | 2.73 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.11 Other | | 0.02277 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157716 -410.41127 -410.41127 -108.87164 271.07382 -198.01945 -399.6693 -410.41127 0 1157800 -410.41214 -410.41214 4.4041281 23.12614 -6.0109739 -3.9027813 -410.41214 0 1157900 -410.41215 -410.41215 3.1091531 4.2183862 3.399368 1.7097051 -410.41215 0 1158000 -410.41215 -410.41215 -0.47941541 -0.52055982 -1.0978682 0.18018177 -410.41215 0 1158100 -410.41215 -410.41215 0.91888548 1.158801 1.0314237 0.56643175 -410.41215 0 1158200 -410.41215 -410.41215 -0.0090123612 0.015873951 0.0039315526 -0.046842587 -410.41215 0 1158300 -410.41215 -410.41215 -1.5772184e-08 0.00033242055 1.2548865e-05 -0.00034501673 -410.41215 0 1158400 -410.41215 -410.41215 1.3457222e-06 3.6990827e-06 -6.0576357e-07 9.438475e-07 -410.41215 0 1158500 -410.41215 -410.41215 -7.9892301e-09 -1.2465592e-08 -2.2634039e-07 2.1483829e-07 -410.41215 0 1158600 -410.41215 -410.41215 -4.4785018e-09 -5.4414067e-09 -5.2782097e-09 -2.7158889e-09 -410.41215 0 1158700 -410.41215 -410.41215 -3.5357998e-09 1.0264096e-10 -4.2403947e-09 -6.4696455e-09 -410.41215 0 1158707 -410.41215 -410.41215 1.9736584e-09 1.0701494e-09 3.8020473e-09 1.0487784e-09 -410.41215 0 Loop time of 0.854168 on 1 procs for 991 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411265084 -410.412149504 -410.412149504 Force two-norm initial, final = 0.460286 6.47472e-12 Force max component initial, final = 0.341903 3.25274e-12 Final line search alpha, max atom move = 1 3.25274e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68112 | 0.68112 | 0.68112 | 0.0 | 79.74 Neigh | 0.019743 | 0.019743 | 0.019743 | 0.0 | 2.31 Comm | 0.054064 | 0.054064 | 0.054064 | 0.0 | 6.33 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.11 Other | | 0.09814 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158707 -410.43079 -410.43079 -57.917438 225.40013 -183.70708 -215.44536 -410.43079 0 1158800 -410.43108 -410.43108 -6.178498 3.3415651 -10.970813 -10.906246 -410.43108 0 1158900 -410.43108 -410.43108 0.36589178 -0.027892328 0.8825568 0.24301088 -410.43108 0 1159000 -410.43108 -410.43108 0.051733663 0.32901736 -0.069748284 -0.10406809 -410.43108 0 1159100 -410.43108 -410.43108 0.0054078768 0.10172077 -0.080558879 -0.0049382558 -410.43108 0 1159200 -410.43108 -410.43108 0.00023564544 0.00050403933 3.8962137e-05 0.00016393487 -410.43108 0 1159300 -410.43108 -410.43108 3.7659891e-05 0.00015878149 5.8544572e-05 -0.00010434639 -410.43108 0 1159400 -410.43108 -410.43108 1.5071095e-05 5.2016754e-06 1.1676203e-05 2.8335406e-05 -410.43108 0 1159444 -410.43108 -410.43108 1.3931336e-05 1.9863018e-05 2.1611223e-05 3.1976728e-07 -410.43108 0 Loop time of 0.611714 on 1 procs for 737 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.430789976 -410.431081035 -410.431081035 Force two-norm initial, final = 0.315574 2.61976e-08 Force max component initial, final = 0.192805 1.84879e-08 Final line search alpha, max atom move = 1 1.84879e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47386 | 0.47386 | 0.47386 | 0.0 | 77.46 Neigh | 0.036484 | 0.036484 | 0.036484 | 0.0 | 5.96 Comm | 0.017008 | 0.017008 | 0.017008 | 0.0 | 2.78 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.11 Other | | 0.08354 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159444 -410.42774 -410.42774 17.443784 180.61336 -168.59217 40.310156 -410.42774 0 1159500 -410.42779 -410.42779 1.081541 2.1125286 0.90370387 0.2283904 -410.42779 0 1159600 -410.4278 -410.4278 0.15389306 0.64788165 -0.33667892 0.15047644 -410.4278 0 1159700 -410.4278 -410.4278 0.049244949 -0.078642017 -0.24500951 0.47138638 -410.4278 0 1159800 -410.4278 -410.4278 -0.0071875643 -0.1109692 -0.080030761 0.16943726 -410.4278 0 1159900 -410.4278 -410.4278 0.00034247353 0.0025026292 0.0015628379 -0.0030380466 -410.4278 0 1159980 -410.4278 -410.4278 4.2741416e-06 8.1051446e-05 -7.158561e-05 3.356589e-06 -410.4278 0 Loop time of 0.32001 on 1 procs for 536 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427736529 -410.427795215 -410.427795215 Force two-norm initial, final = 0.215387 9.29011e-08 Force max component initial, final = 0.154487 6.9318e-08 Final line search alpha, max atom move = 1 6.9318e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27194 | 0.27194 | 0.27194 | 0.0 | 84.98 Neigh | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 0.65 Comm | 0.011007 | 0.011007 | 0.011007 | 0.0 | 3.44 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.15 Other | | 0.03441 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159980 -410.40034 -410.40034 103.42805 124.74401 -109.71725 295.25739 -410.40034 0 1160000 -410.40079 -410.40079 26.64962 64.750246 -11.957093 27.155707 -410.40079 0 1160100 -410.40084 -410.40084 1.0285085 1.7897186 1.005805 0.29000198 -410.40084 0 1160200 -410.40084 -410.40084 -0.405246 -0.59699731 0.56435677 -1.1830974 -410.40084 0 1160300 -410.40084 -410.40084 -0.25127685 -0.31651236 -0.18930101 -0.24801717 -410.40084 0 1160400 -410.40084 -410.40084 -2.3446465e-05 -0.0044646878 0.0018881732 0.0025061752 -410.40084 0 1160500 -410.40084 -410.40084 7.2634403e-06 -9.341319e-05 -4.2307183e-05 0.00015751069 -410.40084 0 1160600 -410.40084 -410.40084 2.7589885e-08 -4.5479747e-07 -9.731944e-07 1.5107615e-06 -410.40084 0 1160700 -410.40084 -410.40084 2.1236083e-09 -8.9874937e-09 7.391845e-09 7.9664735e-09 -410.40084 0 1160782 -410.40084 -410.40084 -4.6781988e-10 1.8339687e-09 -3.5665256e-10 -2.8807757e-09 -410.40084 0 Loop time of 0.54405 on 1 procs for 802 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400343214 -410.400843027 -410.400843027 Force two-norm initial, final = 0.30343 3.33202e-12 Force max component initial, final = 0.252551 2.46396e-12 Final line search alpha, max atom move = 1 2.46396e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4523 | 0.4523 | 0.4523 | 0.0 | 83.14 Neigh | 0.010028 | 0.010028 | 0.010028 | 0.0 | 1.84 Comm | 0.018946 | 0.018946 | 0.018946 | 0.0 | 3.48 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.15 Other | | 0.06179 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160782 -410.35017 -410.35017 174.32635 23.679765 -60.296791 559.59608 -410.35017 0 1160800 -410.35159 -410.35159 57.505785 69.125841 134.4527 -31.061186 -410.35159 0 1160900 -410.35175 -410.35175 -6.1787397 0.93868739 -11.040911 -8.4339957 -410.35175 0 1161000 -410.35175 -410.35175 0.028261178 0.028203736 0.076438823 -0.019859026 -410.35175 0 1161100 -410.35175 -410.35175 0.00056929715 0.0026782995 0.0053143177 -0.0062847257 -410.35175 0 1161200 -410.35175 -410.35175 2.7124614e-06 -5.8615618e-05 8.2465289e-05 -1.5712286e-05 -410.35175 0 1161300 -410.35175 -410.35175 -4.9119481e-08 3.4511062e-08 -1.9026452e-07 8.3950197e-09 -410.35175 0 1161400 -410.35175 -410.35175 -5.1802662e-09 -1.1650534e-08 -7.0083906e-10 -3.1894256e-09 -410.35175 0 1161477 -410.35175 -410.35175 2.6483086e-09 3.8586498e-09 4.1749362e-09 -8.8660266e-11 -410.35175 0 Loop time of 0.649076 on 1 procs for 695 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35017338 -410.351754713 -410.351754713 Force two-norm initial, final = 0.507743 5.24839e-12 Force max component initial, final = 0.478692 3.57202e-12 Final line search alpha, max atom move = 1 3.57202e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50777 | 0.50777 | 0.50777 | 0.0 | 78.23 Neigh | 0.020067 | 0.020067 | 0.020067 | 0.0 | 3.09 Comm | 0.042585 | 0.042585 | 0.042585 | 0.0 | 6.56 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.12 Other | | 0.07779 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161477 -410.28077 -410.28077 230.47371 -82.460379 -4.18451 778.06603 -410.28077 0 1161500 -410.28346 -410.28346 70.800642 14.704875 130.30091 67.396142 -410.28346 0 1161600 -410.28377 -410.28377 2.4811904 0.93050293 2.5709453 3.9421231 -410.28377 0 1161700 -410.28377 -410.28377 0.90581483 0.80213501 1.5091975 0.406112 -410.28377 0 1161800 -410.28377 -410.28377 0.080830955 0.0041149278 0.23193371 0.0064442294 -410.28377 0 1161900 -410.28377 -410.28377 0.0012774012 0.010533005 0.0041924186 -0.01089322 -410.28377 0 1162000 -410.28377 -410.28377 -1.7382993e-05 -8.3127401e-05 8.9639441e-05 -5.8661019e-05 -410.28377 0 1162021 -410.28377 -410.28377 -9.3698307e-05 -0.00018795536 -3.2910782e-05 -6.0228775e-05 -410.28377 0 Loop time of 0.484624 on 1 procs for 544 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2807686 -410.283767927 -410.283767927 Force two-norm initial, final = 0.704625 1.73006e-07 Force max component initial, final = 0.665668 1.60868e-07 Final line search alpha, max atom move = 1 1.60868e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3736 | 0.3736 | 0.3736 | 0.0 | 77.09 Neigh | 0.025066 | 0.025066 | 0.025066 | 0.0 | 5.17 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 2.83 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.11 Other | | 0.07159 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162021 -410.19937 -410.19937 254.5798 -148.83994 -15.133684 927.71301 -410.19937 0 1162100 -410.20337 -410.20337 30.099309 70.636105 60.116113 -40.454289 -410.20337 0 1162200 -410.20341 -410.20341 -2.6217913 3.7077672 -4.0760614 -7.4970797 -410.20341 0 1162300 -410.20341 -410.20341 -0.01192557 0.28983312 -0.62321168 0.29760185 -410.20341 0 1162400 -410.20341 -410.20341 0.14956486 0.38112072 0.0011433384 0.06643053 -410.20341 0 1162500 -410.20341 -410.20341 -0.0027692396 -0.0024781253 -0.0031747802 -0.0026548134 -410.20341 0 1162600 -410.20341 -410.20341 -9.6609621e-05 -7.5993388e-05 -0.00011293325 -0.00010090223 -410.20341 0 1162700 -410.20341 -410.20341 -7.7080291e-08 -2.6043965e-07 -2.3292441e-07 2.6212319e-07 -410.20341 0 1162800 -410.20341 -410.20341 -1.2850808e-08 -1.5009461e-08 -1.3605064e-08 -9.9378985e-09 -410.20341 0 1162884 -410.20341 -410.20341 -7.9905411e-10 -8.5737729e-10 3.2749711e-09 -4.8147562e-09 -410.20341 0 Loop time of 1.14733 on 1 procs for 863 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.199366383 -410.203408589 -410.203408589 Force two-norm initial, final = 0.844353 6.18234e-12 Force max component initial, final = 0.79386 4.1192e-12 Final line search alpha, max atom move = 1 4.1192e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9861 | 0.9861 | 0.9861 | 0.0 | 85.95 Neigh | 0.024518 | 0.024518 | 0.024518 | 0.0 | 2.14 Comm | 0.035901 | 0.035901 | 0.035901 | 0.0 | 3.13 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.07 Other | | 0.09981 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162884 -410.11219 -410.11219 279.36751 -191.92451 12.575055 1017.452 -410.11219 0 1162900 -410.1163 -410.1163 36.681 -97.195191 138.67789 68.560304 -410.1163 0 1163000 -410.1169 -410.1169 0.10454485 1.6370959 -0.13912781 -1.1843335 -410.1169 0 1163100 -410.1169 -410.1169 1.3770894 -0.35669186 3.3418031 1.146157 -410.1169 0 1163200 -410.1169 -410.1169 0.36636536 0.19233162 0.10499883 0.80176562 -410.1169 0 1163300 -410.1169 -410.1169 0.68581706 0.44027932 1.1202724 0.4968995 -410.1169 0 1163362 -410.1169 -410.1169 0.054723299 0.033918751 0.11421364 0.016037503 -410.1169 0 Loop time of 0.624736 on 1 procs for 478 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.112194791 -410.11690395 -410.11690395 Force two-norm initial, final = 0.928973 0.000103517 Force max component initial, final = 0.870838 9.77763e-05 Final line search alpha, max atom move = 1 9.77763e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50316 | 0.50316 | 0.50316 | 0.0 | 80.54 Neigh | 0.035118 | 0.035118 | 0.035118 | 0.0 | 5.62 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 3.81 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.07 Other | | 0.06214 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163362 -410.02539 -410.02539 285.08957 -213.31484 31.739591 1036.8439 -410.02539 0 1163400 -410.03001 -410.03001 24.672869 39.499716 33.573371 0.94551818 -410.03001 0 1163500 -410.03016 -410.03016 -1.7031269 -2.7312252 -4.552117 2.1739614 -410.03016 0 1163600 -410.03016 -410.03016 -2.765281 -6.2506991 0.85489659 -2.9000403 -410.03016 0 1163700 -410.03016 -410.03016 -0.39755398 -0.23593259 -0.029819615 -0.92690975 -410.03016 0 1163800 -410.03016 -410.03016 0.001315815 -0.15889407 0.051454992 0.11138652 -410.03016 0 1163900 -410.03016 -410.03016 -0.00023213527 -0.00028107485 -9.096089e-05 -0.00032437008 -410.03016 0 1164000 -410.03016 -410.03016 -1.4385831e-06 2.3387473e-05 -4.4902461e-06 -2.3212976e-05 -410.03016 0 1164100 -410.03016 -410.03016 -1.9061202e-08 -2.6688372e-07 4.2843609e-07 -2.1873597e-07 -410.03016 0 1164200 -410.03016 -410.03016 7.3864167e-09 8.5780158e-09 1.7453025e-09 1.1835932e-08 -410.03016 0 1164269 -410.03016 -410.03016 1.5305711e-10 1.6377607e-10 -8.13507e-10 1.1089023e-09 -410.03016 0 Loop time of 1.19892 on 1 procs for 907 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.025393829 -410.030163011 -410.030163011 Force two-norm initial, final = 0.948897 1.80234e-12 Force max component initial, final = 0.887651 9.49159e-13 Final line search alpha, max atom move = 1 9.49159e-13 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97655 | 0.97655 | 0.97655 | 0.0 | 81.45 Neigh | 0.039839 | 0.039839 | 0.039839 | 0.0 | 3.32 Comm | 0.037286 | 0.037286 | 0.037286 | 0.0 | 3.11 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.07 Other | | 0.1442 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164269 -410.06473 -410.06473 -132.98735 -39.897465 53.775389 -412.83998 -410.06473 0 1164300 -410.06548 -410.06548 -3.4029834 16.300469 -23.427071 -3.0823481 -410.06548 0 1164400 -410.06554 -410.06554 -1.998578 -18.077928 5.1707097 6.9114846 -410.06554 0 1164500 -410.06554 -410.06554 -0.83915382 -0.71330577 -1.532069 -0.27208672 -410.06554 0 1164600 -410.06554 -410.06554 0.27896055 0.28822497 -0.13898767 0.68764435 -410.06554 0 1164700 -410.06554 -410.06554 -0.00028962619 -0.0029459613 0.01701418 -0.014937097 -410.06554 0 1164800 -410.06554 -410.06554 4.630351e-06 0.00012715303 -0.00011178626 -1.4757201e-06 -410.06554 0 1164900 -410.06554 -410.06554 3.5965394e-05 5.9614324e-05 4.8827926e-05 -5.4606748e-07 -410.06554 0 1164998 -410.06554 -410.06554 -5.5240749e-08 -9.3021624e-08 -1.0314465e-07 3.0444026e-08 -410.06554 0 Loop time of 0.796408 on 1 procs for 729 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064730744 -410.065540857 -410.065540857 Force two-norm initial, final = 0.374412 1.96484e-10 Force max component initial, final = 0.353527 8.83096e-11 Final line search alpha, max atom move = 1 8.83096e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60648 | 0.60648 | 0.60648 | 0.0 | 76.15 Neigh | 0.064538 | 0.064538 | 0.064538 | 0.0 | 8.10 Comm | 0.029874 | 0.029874 | 0.029874 | 0.0 | 3.75 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.09 Other | | 0.09469 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 83 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164998 -409.9824 -409.9824 255.46843 -233.33867 44.78406 954.95991 -409.9824 0 1165000 -409.98271 -409.98271 26.867144 96.820578 100.63676 -116.85591 -409.98271 0 1165100 -409.9864 -409.9864 -5.9242615 -7.6103306 -9.8144033 -0.34805065 -409.9864 0 1165200 -409.98641 -409.98641 -1.1930175 -0.77347268 -1.0402035 -1.7653763 -409.98641 0 1165300 -409.98641 -409.98641 -0.30099745 0.049503694 -0.82280464 -0.12969139 -409.98641 0 1165400 -409.98641 -409.98641 -0.26093682 -0.17568498 -0.27958418 -0.3275413 -409.98641 0 1165500 -409.98641 -409.98641 0.0017391543 0.02373223 -0.0017124644 -0.016802302 -409.98641 0 1165509 -409.98641 -409.98641 0.002645533 0.018651539 0.0017272915 -0.012442231 -409.98641 0 Loop time of 0.366326 on 1 procs for 511 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982403883 -409.986408018 -409.986408018 Force two-norm initial, final = 0.88053 3.05304e-05 Force max component initial, final = 0.817649 1.5977e-05 Final line search alpha, max atom move = 1 1.5977e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28379 | 0.28379 | 0.28379 | 0.0 | 77.47 Neigh | 0.031605 | 0.031605 | 0.031605 | 0.0 | 8.63 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 3.68 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.13 Other | | 0.03689 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165509 -409.91157 -409.91157 282.78997 -135.83574 75.450779 908.75487 -409.91157 0 1165600 -409.9151 -409.9151 -19.944403 -31.217983 -7.8239039 -20.791322 -409.9151 0 1165700 -409.91514 -409.91514 -0.6666739 2.0713817 -4.3921059 0.32070252 -409.91514 0 1165800 -409.91514 -409.91514 -0.04802424 -0.037825706 -0.12056373 0.014316714 -409.91514 0 1165900 -409.91514 -409.91514 -0.0017381665 0.0058318752 -0.0066336663 -0.0044127083 -409.91514 0 1166000 -409.91514 -409.91514 -1.052771e-06 -1.2313329e-06 1.7815297e-06 -3.70851e-06 -409.91514 0 1166100 -409.91514 -409.91514 -6.5189381e-08 -7.4365088e-08 -6.8103076e-08 -5.309998e-08 -409.91514 0 1166200 -409.91514 -409.91514 -1.9468332e-08 -2.3284401e-08 -1.8042323e-08 -1.7078272e-08 -409.91514 0 1166300 -409.91514 -409.91514 -2.1827647e-10 -3.8759855e-10 1.8153975e-10 -4.4877061e-10 -409.91514 0 1166343 -409.91514 -409.91514 -3.1430642e-09 1.9674367e-10 -6.2518461e-09 -3.3740903e-09 -409.91514 0 Loop time of 1.17459 on 1 procs for 834 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.911568164 -409.915136066 -409.915136066 Force two-norm initial, final = 0.825435 6.16034e-12 Force max component initial, final = 0.778273 5.35538e-12 Final line search alpha, max atom move = 1 5.35538e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96247 | 0.96247 | 0.96247 | 0.0 | 81.94 Neigh | 0.046385 | 0.046385 | 0.046385 | 0.0 | 3.95 Comm | 0.036398 | 0.036398 | 0.036398 | 0.0 | 3.10 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.07 Other | | 0.1283 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166343 -409.85155 -409.85155 249.19755 -187.82514 69.880051 865.53773 -409.85155 0 1166400 -409.85432 -409.85432 12.203275 38.325025 -17.220278 15.505078 -409.85432 0 1166500 -409.85442 -409.85442 -1.2204852 -8.0162734 -4.7579888 9.1128067 -409.85442 0 1166600 -409.85443 -409.85443 1.0401097 0.28904445 1.6174729 1.2138117 -409.85443 0 1166700 -409.85443 -409.85443 -0.041337857 -0.066244076 -0.087039153 0.02926966 -409.85443 0 1166800 -409.85443 -409.85443 -0.058033841 -0.077140639 0.019839953 -0.11680084 -409.85443 0 1166900 -409.85443 -409.85443 -7.1533073e-05 -0.00058493053 6.1467046e-05 0.00030886426 -409.85443 0 1167000 -409.85443 -409.85443 8.0259904e-06 1.2298792e-05 -2.039883e-05 3.2178009e-05 -409.85443 0 1167100 -409.85443 -409.85443 -2.7117783e-07 -2.4552902e-07 -1.3528481e-07 -4.3271965e-07 -409.85443 0 1167194 -409.85443 -409.85443 2.1225346e-09 2.2160864e-09 2.2097729e-09 1.9417444e-09 -409.85443 0 Loop time of 1.23029 on 1 procs for 851 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.8515506 -409.854428168 -409.854428168 Force two-norm initial, final = 0.788864 3.71992e-12 Force max component initial, final = 0.741456 1.89915e-12 Final line search alpha, max atom move = 1 1.89915e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 84.49 Neigh | 0.038496 | 0.038496 | 0.038496 | 0.0 | 3.13 Comm | 0.026386 | 0.026386 | 0.026386 | 0.0 | 2.14 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.07 Other | | 0.1249 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167194 -409.80331 -409.80331 214.5565 -149.31889 63.635185 729.35321 -409.80331 0 1167200 -409.80465 -409.80465 20.357381 145.05975 -20.599258 -63.388346 -409.80465 0 1167300 -409.80533 -409.80533 -1.2039761 -9.4310545 16.554035 -10.734909 -409.80533 0 1167400 -409.80534 -409.80534 -0.10081156 -0.43823478 0.86517735 -0.72937727 -409.80534 0 1167500 -409.80534 -409.80534 0.23619643 0.78888982 0.19566242 -0.27596296 -409.80534 0 1167600 -409.80534 -409.80534 0.28642722 0.24464593 0.54580277 0.06883296 -409.80534 0 1167700 -409.80534 -409.80534 0.0083551012 0.011297497 0.0059151894 0.0078526175 -409.80534 0 1167800 -409.80534 -409.80534 0.00015401679 0.00022771358 0.00030254453 -6.8207729e-05 -409.80534 0 1167900 -409.80534 -409.80534 -0.00017062254 -0.00016928379 -0.00017230693 -0.00017027691 -409.80534 0 1168000 -409.80534 -409.80534 -5.0331825e-08 -8.1253482e-08 -5.6841148e-08 -1.2900845e-08 -409.80534 0 1168100 -409.80534 -409.80534 2.9309815e-10 9.7210083e-10 -1.234331e-09 1.1415246e-09 -409.80534 0 1168175 -409.80534 -409.80534 -1.2847494e-09 -3.1454179e-10 -2.8918105e-09 -6.4789584e-10 -409.80534 0 Loop time of 1.40158 on 1 procs for 981 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.803306105 -409.805338212 -409.805338212 Force two-norm initial, final = 0.662687 2.77681e-12 Force max component initial, final = 0.624942 2.47826e-12 Final line search alpha, max atom move = 1 2.47826e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.16 | 1.16 | 1.16 | 0.0 | 82.77 Neigh | 0.055764 | 0.055764 | 0.055764 | 0.0 | 3.98 Comm | 0.048975 | 0.048975 | 0.048975 | 0.0 | 3.49 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.08 Other | | 0.1356 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168175 -409.76723 -409.76723 127.1373 -113.03658 29.762631 464.68586 -409.76723 0 1168200 -409.76809 -409.76809 -37.47483 13.100431 -117.76392 -7.7610008 -409.76809 0 1168300 -409.76818 -409.76818 -6.7140635 -6.7272612 -9.1605951 -4.2543341 -409.76818 0 1168400 -409.76818 -409.76818 -2.7675333 -3.3166956 -3.6430571 -1.3428472 -409.76818 0 1168500 -409.76818 -409.76818 0.048142307 0.25006202 0.14694184 -0.25257694 -409.76818 0 1168600 -409.76818 -409.76818 0.00040406068 -0.012938836 0.0028843975 0.01126662 -409.76818 0 1168700 -409.76818 -409.76818 0.0025318007 0.0028738922 0.0043229372 0.00039857276 -409.76818 0 1168800 -409.76818 -409.76818 2.7222059e-05 0.00015267939 -0.0001510413 8.0028089e-05 -409.76818 0 1168900 -409.76818 -409.76818 -7.2027478e-06 -7.0334856e-06 -7.4696832e-06 -7.1050746e-06 -409.76818 0 1169000 -409.76818 -409.76818 -7.6839462e-08 -1.0450672e-07 -1.1784954e-07 -8.1621282e-09 -409.76818 0 1169100 -409.76818 -409.76818 -5.5874392e-09 -5.3754786e-09 -3.5831775e-09 -7.8036615e-09 -409.76818 0 1169176 -409.76818 -409.76818 6.6225617e-09 9.608891e-09 4.0890624e-09 6.1697317e-09 -409.76818 0 Loop time of 1.32778 on 1 procs for 1001 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.767231306 -409.768179172 -409.768179172 Force two-norm initial, final = 0.428243 1.04679e-11 Force max component initial, final = 0.398246 8.23678e-12 Final line search alpha, max atom move = 1 8.23678e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0645 | 1.0645 | 1.0645 | 0.0 | 80.17 Neigh | 0.053287 | 0.053287 | 0.053287 | 0.0 | 4.01 Comm | 0.06627 | 0.06627 | 0.06627 | 0.0 | 4.99 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.07 Other | | 0.1426 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169176 -409.74291 -409.74291 85.891804 -67.383439 19.07497 305.98388 -409.74291 0 1169200 -409.74329 -409.74329 -4.9405664 -12.705832 -1.9040981 -0.21176877 -409.74329 0 1169300 -409.74333 -409.74333 0.31867515 0.6856853 -0.0346001 0.30494026 -409.74333 0 1169400 -409.74333 -409.74333 -0.24996429 -0.22563289 -0.12991526 -0.39434471 -409.74333 0 1169500 -409.74333 -409.74333 -0.19735902 -0.343 0.064506889 -0.31358395 -409.74333 0 1169600 -409.74333 -409.74333 0.03089407 0.22644722 0.18364038 -0.31740539 -409.74333 0 1169700 -409.74333 -409.74333 -0.00043933107 0.002947253 -0.0086360976 0.0043708514 -409.74333 0 1169800 -409.74333 -409.74333 -0.00053016005 -0.00077708963 -0.00032350321 -0.00048988732 -409.74333 0 1169858 -409.74333 -409.74333 -1.3397429e-05 -0.00027620219 0.00019485716 4.1152737e-05 -409.74333 0 Loop time of 0.87548 on 1 procs for 682 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742908206 -409.743326472 -409.743326472 Force two-norm initial, final = 0.280777 2.98429e-07 Force max component initial, final = 0.262269 2.36775e-07 Final line search alpha, max atom move = 1 2.36775e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7304 | 0.7304 | 0.7304 | 0.0 | 83.43 Neigh | 0.011619 | 0.011619 | 0.011619 | 0.0 | 1.33 Comm | 0.030803 | 0.030803 | 0.030803 | 0.0 | 3.52 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.08 Other | | 0.1019 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169858 -409.7319 -409.7319 83.800513 72.381428 9.3323363 169.68778 -409.7319 0 1169900 -409.73203 -409.73203 -10.770948 -19.199708 -5.2227433 -7.890392 -409.73203 0 1170000 -409.73204 -409.73204 0.053599687 -0.0039758829 -0.018736342 0.18351129 -409.73204 0 1170100 -409.73204 -409.73204 -0.089098885 -0.090793026 -0.09962423 -0.076879399 -409.73204 0 1170200 -409.73204 -409.73204 -1.7591652e-05 -2.8090809e-05 6.4488772e-05 -8.9172918e-05 -409.73204 0 1170300 -409.73204 -409.73204 -6.0008667e-09 -8.7502229e-09 -1.0599184e-08 1.3468067e-09 -409.73204 0 1170400 -409.73204 -409.73204 -1.5448951e-09 -6.3309187e-09 -3.7334066e-10 2.069574e-09 -409.73204 0 1170436 -409.73204 -409.73204 2.5642453e-09 4.9877018e-09 2.0297915e-09 6.7524274e-10 -409.73204 0 Loop time of 0.574765 on 1 procs for 578 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.731899371 -409.732037632 -409.732037632 Force two-norm initial, final = 0.16483 5.21901e-12 Force max component initial, final = 0.145458 4.27566e-12 Final line search alpha, max atom move = 1 4.27566e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50395 | 0.50395 | 0.50395 | 0.0 | 87.68 Neigh | 0.010244 | 0.010244 | 0.010244 | 0.0 | 1.78 Comm | 0.01244 | 0.01244 | 0.01244 | 0.0 | 2.16 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.04751 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170436 -409.73393 -409.73393 -6.1744822 9.7044343 -3.5798703 -24.648011 -409.73393 0 1170500 -409.73394 -409.73394 1.0941035 1.4048409 1.5770432 0.30042639 -409.73394 0 1170600 -409.73394 -409.73394 0.7142544 0.29033234 0.9793467 0.87308415 -409.73394 0 1170700 -409.73394 -409.73394 0.087879638 0.18996354 0.088015659 -0.01434028 -409.73394 0 1170800 -409.73394 -409.73394 -0.24538422 -0.631544 -0.10156937 -0.0030393019 -409.73394 0 1170900 -409.73394 -409.73394 0.0020269119 0.03461878 -0.0047406118 -0.023797433 -409.73394 0 1171000 -409.73394 -409.73394 5.7945855e-05 -0.00573085 0.0051646711 0.00074001643 -409.73394 0 1171100 -409.73394 -409.73394 1.3774218e-05 -0.0007374663 0.0020592249 -0.0012804359 -409.73394 0 1171200 -409.73394 -409.73394 -2.2280423e-07 -8.8524453e-06 6.7983973e-06 1.3856354e-06 -409.73394 0 1171300 -409.73394 -409.73394 -5.3929382e-10 -3.4190975e-09 -8.9524358e-09 1.0753652e-08 -409.73394 0 1171378 -409.73394 -409.73394 -3.6712656e-10 -2.5701895e-09 1.3617432e-09 1.0706661e-10 -409.73394 0 Loop time of 0.760539 on 1 procs for 942 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.733925467 -409.733938463 -409.733938463 Force two-norm initial, final = 0.0263563 3.23246e-12 Force max component initial, final = 0.0211302 2.20335e-12 Final line search alpha, max atom move = 1 2.20335e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63997 | 0.63997 | 0.63997 | 0.0 | 84.15 Neigh | 0.0026689 | 0.0026689 | 0.0026689 | 0.0 | 0.35 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 2.78 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.12 Other | | 0.09565 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171378 -409.74939 -409.74939 -84.29778 -28.674184 -15.557513 -208.66164 -409.74939 0 1171400 -409.74957 -409.74957 41.456179 96.835206 30.905133 -3.3718028 -409.74957 0 1171500 -409.74959 -409.74959 -0.046013632 0.055616787 -0.06927731 -0.12438037 -409.74959 0 1171600 -409.74959 -409.74959 0.023125337 2.6175524e-05 0.18547463 -0.1161248 -409.74959 0 1171700 -409.74959 -409.74959 -0.030871874 -0.05476476 -0.049735657 0.011884795 -409.74959 0 1171800 -409.74959 -409.74959 -1.3412933e-07 -5.3727407e-06 5.3254987e-06 -3.5514593e-07 -409.74959 0 1171900 -409.74959 -409.74959 -3.4656179e-08 -4.82072e-08 -3.7964158e-08 -1.7797179e-08 -409.74959 0 1171935 -409.74959 -409.74959 1.0998034e-08 1.0315022e-08 6.5187219e-09 1.6160357e-08 -409.74959 0 Loop time of 0.696951 on 1 procs for 557 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749392876 -409.749592574 -409.749592574 Force two-norm initial, final = 0.189018 1.7456e-11 Force max component initial, final = 0.178878 1.38536e-11 Final line search alpha, max atom move = 1 1.38536e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59684 | 0.59684 | 0.59684 | 0.0 | 85.64 Neigh | 0.012082 | 0.012082 | 0.012082 | 0.0 | 1.73 Comm | 0.044509 | 0.044509 | 0.044509 | 0.0 | 6.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.04279 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171935 -409.77771 -409.77771 -94.965527 83.494264 -25.185992 -343.20485 -409.77771 0 1172000 -409.77823 -409.77823 7.2453063 17.77765 1.5683391 2.3899302 -409.77823 0 1172100 -409.77825 -409.77825 -0.13397419 -0.87388453 -0.38992799 0.86188996 -409.77825 0 1172200 -409.77825 -409.77825 0.018057914 -0.032033429 0.017713661 0.068493511 -409.77825 0 1172300 -409.77825 -409.77825 -0.00011144628 0.03163166 0.028087955 -0.060053954 -409.77825 0 1172400 -409.77825 -409.77825 1.8742535e-05 -1.3231949e-05 4.5051095e-05 2.4408458e-05 -409.77825 0 1172500 -409.77825 -409.77825 1.3582251e-06 8.2081806e-07 2.2019288e-06 1.0519283e-06 -409.77825 0 1172600 -409.77825 -409.77825 1.4250517e-10 3.1769687e-09 2.8028486e-09 -5.5523018e-09 -409.77825 0 1172700 -409.77825 -409.77825 -3.4053345e-09 -2.9374159e-09 -4.2809274e-09 -2.9976603e-09 -409.77825 0 1172748 -409.77825 -409.77825 -8.8959981e-11 6.1761146e-09 -2.0152389e-09 -4.4277557e-09 -409.77825 0 Loop time of 1.12956 on 1 procs for 813 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.777705842 -409.778246791 -409.778246791 Force two-norm initial, final = 0.316292 6.9385e-12 Force max component initial, final = 0.294193 5.29325e-12 Final line search alpha, max atom move = 1 5.29325e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91965 | 0.91965 | 0.91965 | 0.0 | 81.42 Neigh | 0.027173 | 0.027173 | 0.027173 | 0.0 | 2.41 Comm | 0.03921 | 0.03921 | 0.03921 | 0.0 | 3.47 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.07 Other | | 0.1425 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172748 -409.81793 -409.81793 -133.14758 123.01412 -34.706942 -487.74991 -409.81793 0 1172800 -409.819 -409.819 -2.7718407 5.9197201 -10.859793 -3.375449 -409.819 0 1172900 -409.81903 -409.81903 -3.0393187 -0.98605756 -2.5777042 -5.5541943 -409.81903 0 1173000 -409.81903 -409.81903 -0.24314347 -0.0098310606 -0.33101141 -0.38858795 -409.81903 0 1173100 -409.81904 -409.81904 -0.038379918 -0.091525653 -0.16573481 0.14212071 -409.81904 0 1173200 -409.81904 -409.81904 -0.028988865 -0.039463414 -0.01385494 -0.03364824 -409.81904 0 1173300 -409.81904 -409.81904 -0.00019696002 2.5424257e-05 0.0023096651 -0.0029259694 -409.81904 0 1173364 -409.81904 -409.81904 -0.00043411364 -0.00056059814 -0.00038585066 -0.00035589211 -409.81904 0 Loop time of 0.505193 on 1 procs for 616 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.817933772 -409.819035046 -409.819035046 Force two-norm initial, final = 0.450276 6.58707e-07 Force max component initial, final = 0.418053 4.80377e-07 Final line search alpha, max atom move = 1 4.80377e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38781 | 0.38781 | 0.38781 | 0.0 | 76.76 Neigh | 0.036794 | 0.036794 | 0.036794 | 0.0 | 7.28 Comm | 0.028754 | 0.028754 | 0.028754 | 0.0 | 5.69 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.13 Other | | 0.05106 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173364 -409.86944 -409.86944 -167.56482 157.89754 -42.267544 -618.32446 -409.86944 0 1173400 -409.87119 -409.87119 21.658549 24.753549 26.103064 14.119033 -409.87119 0 1173500 -409.87124 -409.87124 1.5631362 7.395541 1.2423518 -3.9484844 -409.87124 0 1173600 -409.87124 -409.87124 -1.2385192 -1.5136651 -1.4932382 -0.70865445 -409.87124 0 1173700 -409.87124 -409.87124 -0.55476937 -0.51137443 -0.041005281 -1.1119284 -409.87124 0 1173800 -409.87124 -409.87124 -0.00025491569 -0.0094149618 0.0024746575 0.0061755573 -409.87124 0 1173900 -409.87124 -409.87124 -2.655223e-05 0.00023875299 -0.00023071828 -8.7691399e-05 -409.87124 0 1173951 -409.87124 -409.87124 1.6373915e-06 1.9747752e-05 5.3969944e-05 -6.8805522e-05 -409.87124 0 Loop time of 0.440661 on 1 procs for 587 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.869444274 -409.871240997 -409.871240997 Force two-norm initial, final = 0.571262 7.70801e-08 Force max component initial, final = 0.529893 5.89707e-08 Final line search alpha, max atom move = 1 5.89707e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35974 | 0.35974 | 0.35974 | 0.0 | 81.64 Neigh | 0.017094 | 0.017094 | 0.017094 | 0.0 | 3.88 Comm | 0.015324 | 0.015324 | 0.015324 | 0.0 | 3.48 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.14 Other | | 0.04774 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173951 -409.93109 -409.93109 -196.6768 186.36756 -47.050371 -729.34758 -409.93109 0 1174000 -409.93357 -409.93357 79.702435 51.204713 34.116258 153.78633 -409.93357 0 1174100 -409.93365 -409.93365 6.0461491 8.3782611 9.0706941 0.6894922 -409.93365 0 1174200 -409.93365 -409.93365 -0.41355233 -0.13957849 -0.63123879 -0.46983971 -409.93365 0 1174300 -409.93365 -409.93365 -0.14245504 -0.23128702 -0.095564683 -0.10051341 -409.93365 0 1174400 -409.93365 -409.93365 -1.5771236e-05 0.00019214834 -0.00027385103 3.4388981e-05 -409.93365 0 1174500 -409.93365 -409.93365 -5.8627427e-07 2.4495394e-05 -1.486225e-06 -2.4767992e-05 -409.93365 0 1174600 -409.93365 -409.93365 5.9799968e-09 -8.2623043e-10 6.764548e-09 1.2001673e-08 -409.93365 0 1174639 -409.93365 -409.93365 1.7842993e-08 1.6106325e-08 9.5243546e-09 2.7898298e-08 -409.93365 0 Loop time of 0.549222 on 1 procs for 688 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.931093889 -409.933654783 -409.933654783 Force two-norm initial, final = 0.674002 2.89699e-11 Force max component initial, final = 0.624926 2.39066e-11 Final line search alpha, max atom move = 1 2.39066e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44671 | 0.44671 | 0.44671 | 0.0 | 81.34 Neigh | 0.030115 | 0.030115 | 0.030115 | 0.0 | 5.48 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.32 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.13 Other | | 0.05331 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174639 -410.00248 -410.00248 -299.03438 118.06216 -65.544069 -949.62124 -410.00248 0 1174700 -410.00625 -410.00625 32.061403 30.959413 -1.3576093 66.582405 -410.00625 0 1174800 -410.00636 -410.00636 -8.9575563 -8.7535867 -4.9221058 -13.196976 -410.00636 0 1174900 -410.00636 -410.00636 0.48407794 1.901674 0.88767004 -1.3371102 -410.00636 0 1175000 -410.00637 -410.00637 0.11948127 0.0022877545 -0.45499716 0.81115322 -410.00637 0 1175100 -410.00637 -410.00637 -0.0085923154 -0.010168198 -0.0087341196 -0.0068746287 -410.00637 0 1175200 -410.00637 -410.00637 0.00031598001 0.00023193266 0.0003382956 0.00037771176 -410.00637 0 1175300 -410.00637 -410.00637 -5.9673202e-06 2.6222705e-05 -1.8953511e-05 -2.5171155e-05 -410.00637 0 1175367 -410.00637 -410.00637 1.1365211e-06 9.6349758e-07 1.3044529e-06 1.1416127e-06 -410.00637 0 Loop time of 0.580992 on 1 procs for 728 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.002481099 -410.006365403 -410.006365403 Force two-norm initial, final = 0.853189 1.70409e-09 Force max component initial, final = 0.813482 1.11716e-09 Final line search alpha, max atom move = 1 1.11716e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47352 | 0.47352 | 0.47352 | 0.0 | 81.50 Neigh | 0.030303 | 0.030303 | 0.030303 | 0.0 | 5.22 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 3.35 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.12 Other | | 0.05687 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175367 -410.0828 -410.0828 -270.6064 195.86313 -15.964694 -991.71763 -410.0828 0 1175400 -410.08677 -410.08677 19.047252 23.533186 -26.590905 60.199476 -410.08677 0 1175500 -410.08707 -410.08707 0.34204777 1.8654543 1.7739622 -2.6132733 -410.08707 0 1175600 -410.08707 -410.08707 0.59608182 0.73063576 1.4482153 -0.39060555 -410.08707 0 1175700 -410.08707 -410.08707 0.10200164 -0.11035996 0.32251121 0.093853654 -410.08707 0 1175800 -410.08707 -410.08707 0.016072501 0.0087368734 0.051662278 -0.012181648 -410.08707 0 1175900 -410.08707 -410.08707 0.010562069 0.017367108 0.0095993771 0.0047197229 -410.08707 0 1175907 -410.08707 -410.08707 -0.0056940512 -0.001267063 -0.0061137354 -0.0097013551 -410.08707 0 Loop time of 0.422585 on 1 procs for 540 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.082803521 -410.087070471 -410.087070471 Force two-norm initial, final = 0.89859 1.58404e-05 Force max component initial, final = 0.849301 8.30985e-06 Final line search alpha, max atom move = 1 8.30985e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33009 | 0.33009 | 0.33009 | 0.0 | 78.11 Neigh | 0.030478 | 0.030478 | 0.030478 | 0.0 | 7.21 Comm | 0.014365 | 0.014365 | 0.014365 | 0.0 | 3.40 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.047 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175907 -410.16727 -410.16727 -230.87347 218.22016 -13.677143 -897.16342 -410.16727 0 1176000 -410.17126 -410.17126 1.7088092 17.244592 9.4214222 -21.539587 -410.17126 0 1176100 -410.17128 -410.17128 -0.048406893 -0.37158179 0.5807478 -0.3543867 -410.17128 0 1176200 -410.17128 -410.17128 -0.10465639 -0.41543154 -0.060703453 0.16216584 -410.17128 0 1176300 -410.17128 -410.17128 0.10619373 0.12624638 0.17640922 0.015925581 -410.17128 0 1176400 -410.17128 -410.17128 1.1161962e-05 0.0002075919 1.0621403e-05 -0.00018472742 -410.17128 0 1176500 -410.17128 -410.17128 2.5474403e-06 2.2574636e-06 3.0461181e-06 2.3387391e-06 -410.17128 0 1176600 -410.17128 -410.17128 9.1026905e-09 1.0140666e-08 -1.7182172e-09 1.8885623e-08 -410.17128 0 1176629 -410.17128 -410.17128 9.1524327e-09 1.4501781e-08 2.9789656e-08 -1.6834139e-08 -410.17128 0 Loop time of 0.595366 on 1 procs for 722 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167272116 -410.17128498 -410.17128498 Force two-norm initial, final = 0.826132 3.25691e-11 Force max component initial, final = 0.768124 2.55002e-11 Final line search alpha, max atom move = 1 2.55002e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46465 | 0.46465 | 0.46465 | 0.0 | 78.04 Neigh | 0.031931 | 0.031931 | 0.031931 | 0.0 | 5.36 Comm | 0.029829 | 0.029829 | 0.029829 | 0.0 | 5.01 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.13 Other | | 0.06805 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176629 -410.24854 -410.24854 -239.23858 170.5057 -26.825578 -861.39586 -410.24854 0 1176700 -410.2523 -410.2523 63.325805 50.784906 70.420121 68.772387 -410.2523 0 1176800 -410.25233 -410.25233 2.734209 0.88463813 0.6938123 6.6241765 -410.25233 0 1176900 -410.25233 -410.25233 1.2814327 -1.6393698 2.3516869 3.1319809 -410.25233 0 1177000 -410.25233 -410.25233 0.13121494 1.3322755 -1.3218239 0.38319322 -410.25233 0 1177100 -410.25233 -410.25233 -0.14921423 0.24950179 0.10184434 -0.79898882 -410.25233 0 1177200 -410.25233 -410.25233 -0.002399317 0.0059334667 -0.012071756 -0.0010596619 -410.25233 0 1177300 -410.25233 -410.25233 0.00024855586 -0.00045580282 9.9413835e-05 0.0011020566 -410.25233 0 1177400 -410.25233 -410.25233 -5.6956095e-08 1.1153395e-08 5.8252083e-07 -7.6454251e-07 -410.25233 0 1177499 -410.25233 -410.25233 2.014378e-09 4.6075976e-09 6.2422592e-10 8.1131045e-10 -410.25233 0 Loop time of 0.671485 on 1 procs for 870 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248542451 -410.252333793 -410.252333793 Force two-norm initial, final = 0.787389 7.44509e-12 Force max component initial, final = 0.737335 3.94218e-12 Final line search alpha, max atom move = 1 3.94218e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54905 | 0.54905 | 0.54905 | 0.0 | 81.77 Neigh | 0.023847 | 0.023847 | 0.023847 | 0.0 | 3.55 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 3.19 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.13 Other | | 0.0761 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177499 -410.32089 -410.32089 -166.21906 158.40339 0.89612823 -657.95669 -410.32089 0 1177500 -410.32102 -410.32102 209.39337 280.11982 216.34533 131.71495 -410.32102 0 1177600 -410.32363 -410.32363 -3.8748104 14.711286 -13.603576 -12.732142 -410.32363 0 1177700 -410.32365 -410.32365 -0.53783737 -0.30293296 -0.94651019 -0.36406896 -410.32365 0 1177800 -410.32365 -410.32365 -0.82068229 -0.50664161 -1.2222946 -0.73311069 -410.32365 0 1177900 -410.32365 -410.32365 0.0044455955 0.019027534 -0.016383413 0.010692665 -410.32365 0 1178000 -410.32365 -410.32365 -0.00207778 -0.0066317441 -0.006265624 0.0066640283 -410.32365 0 1178100 -410.32365 -410.32365 0.00011678528 9.0003247e-05 0.00013254534 0.00012780725 -410.32365 0 1178200 -410.32365 -410.32365 -2.8271241e-06 -7.2731547e-06 -4.4226377e-06 3.2144201e-06 -410.32365 0 1178300 -410.32365 -410.32365 -1.5940072e-08 -2.0425006e-08 -6.7013517e-09 -2.0693857e-08 -410.32365 0 1178354 -410.32365 -410.32365 7.5047735e-10 -2.4870648e-09 4.4536055e-09 2.8489136e-10 -410.32365 0 Loop time of 0.682467 on 1 procs for 855 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320892979 -410.323649215 -410.323649215 Force two-norm initial, final = 0.612892 7.12939e-12 Force max component initial, final = 0.563071 3.81065e-12 Final line search alpha, max atom move = 1 3.81065e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54398 | 0.54398 | 0.54398 | 0.0 | 79.71 Neigh | 0.035165 | 0.035165 | 0.035165 | 0.0 | 5.15 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 3.43 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.13 Other | | 0.07884 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178354 -410.37764 -410.37764 -118.0085 97.274896 35.614907 -486.91529 -410.37764 0 1178400 -410.37914 -410.37914 -29.566796 -57.395472 4.4523754 -35.757292 -410.37914 0 1178500 -410.37918 -410.37918 -3.5980069 5.7348087 0.7764213 -17.305251 -410.37918 0 1178600 -410.37919 -410.37919 -0.83743303 -1.1058354 -0.11490009 -1.2915636 -410.37919 0 1178700 -410.37919 -410.37919 -0.96249938 -1.8533092 -0.85440105 -0.17978791 -410.37919 0 1178800 -410.37919 -410.37919 0.15078535 0.32499014 -0.43907929 0.56644522 -410.37919 0 1178900 -410.37919 -410.37919 0.185517 0.6593376 0.59225364 -0.69504024 -410.37919 0 1179000 -410.37919 -410.37919 -0.099295564 0.0061951168 -0.12285078 -0.18123103 -410.37919 0 1179099 -410.37919 -410.37919 0.079077699 0.050214937 0.090705855 0.096312304 -410.37919 0 Loop time of 0.547269 on 1 procs for 745 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377639732 -410.379187859 -410.379187859 Force two-norm initial, final = 0.453714 0.00012155 Force max component initial, final = 0.416616 8.24193e-05 Final line search alpha, max atom move = 1 8.24193e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44495 | 0.44495 | 0.44495 | 0.0 | 81.30 Neigh | 0.023098 | 0.023098 | 0.023098 | 0.0 | 4.22 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 3.52 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.14 Other | | 0.05907 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179099 -410.41288 -410.41288 -82.92292 14.459194 19.33588 -282.56383 -410.41288 0 1179100 -410.4129 -410.4129 92.936673 114.5479 113.91689 50.345223 -410.4129 0 1179200 -410.41345 -410.41345 -4.9733348 -14.93477 -5.6421291 5.6568952 -410.41345 0 1179300 -410.41345 -410.41345 0.31302256 -0.74737624 0.46315854 1.2232854 -410.41345 0 1179400 -410.41345 -410.41345 0.52859034 1.1284764 -0.12850282 0.5857975 -410.41345 0 1179500 -410.41345 -410.41345 0.11997696 0.08032272 0.073762937 0.20584521 -410.41345 0 1179600 -410.41345 -410.41345 0.015954196 -0.073373965 0.022135702 0.09910085 -410.41345 0 1179700 -410.41345 -410.41345 0.022186815 0.0047942978 0.025401733 0.036364414 -410.41345 0 1179800 -410.41345 -410.41345 0.0011280822 0.0011044631 0.0022562151 2.3568428e-05 -410.41345 0 1179900 -410.41345 -410.41345 -2.5988787e-08 -6.2159163e-08 -7.1645991e-08 5.5838793e-08 -410.41345 0 1179968 -410.41345 -410.41345 -4.6275725e-08 -5.419861e-08 -5.6946795e-08 -2.7681768e-08 -410.41345 0 Loop time of 0.610687 on 1 procs for 869 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412882001 -410.413451757 -410.413451757 Force two-norm initial, final = 0.261374 7.14503e-11 Force max component initial, final = 0.241744 4.87163e-11 Final line search alpha, max atom move = 1 4.87163e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50286 | 0.50286 | 0.50286 | 0.0 | 82.34 Neigh | 0.020033 | 0.020033 | 0.020033 | 0.0 | 3.28 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 3.47 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.14 Other | | 0.06556 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179968 -410.42431 -410.42431 -71.51786 -139.92482 54.368763 -128.99753 -410.42431 0 1180000 -410.42443 -410.42443 5.9142426 13.277943 -19.232096 23.696881 -410.42443 0 1180100 -410.42443 -410.42443 -1.4891329 -2.1843631 -1.0433736 -1.2396621 -410.42443 0 1180200 -410.42444 -410.42444 -1.4571625 -1.9901072 -1.7754053 -0.60597491 -410.42444 0 1180300 -410.42444 -410.42444 -0.74820649 -1.3263265 -0.28408128 -0.63421165 -410.42444 0 1180400 -410.42444 -410.42444 2.9039523 3.1886283 2.3551443 3.1680844 -410.42444 0 1180500 -410.42444 -410.42444 1.0181582 0.50918035 1.409903 1.1353914 -410.42444 0 1180600 -410.42444 -410.42444 0.31412433 0.86450036 0.15721314 -0.079340499 -410.42444 0 1180700 -410.42444 -410.42444 -0.59994293 -0.51793534 -0.72870755 -0.55318589 -410.42444 0 1180800 -410.42444 -410.42444 0.002797937 0.0019169697 0.0035474504 0.0029293908 -410.42444 0 1180900 -410.42444 -410.42444 7.1206051e-07 1.0087895e-06 1.2830548e-07 9.9908656e-07 -410.42444 0 1180908 -410.42444 -410.42444 3.5411717e-07 3.6714108e-06 -1.7512554e-06 -8.5780395e-07 -410.42444 0 Loop time of 0.618344 on 1 procs for 940 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424312269 -410.424437466 -410.424437466 Force two-norm initial, final = 0.174479 4.30491e-09 Force max component initial, final = 0.1197 3.14082e-09 Final line search alpha, max atom move = 1 3.14082e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52398 | 0.52398 | 0.52398 | 0.0 | 84.74 Neigh | 0.0056536 | 0.0056536 | 0.0056536 | 0.0 | 0.91 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 3.31 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.14 Other | | 0.06718 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180908 -410.41094 -410.41094 37.417912 -180.85526 139.94472 153.16427 -410.41094 0 1181000 -410.41111 -410.41111 0.12631284 1.9985841 0.45851111 -2.0781567 -410.41111 0 1181100 -410.41111 -410.41111 -0.12685068 -0.40201783 -0.027181282 0.048647085 -410.41111 0 1181200 -410.41111 -410.41111 -0.13705863 -0.10567341 -0.038938238 -0.26656425 -410.41111 0 1181243 -410.41111 -410.41111 0.028823694 0.014896169 -0.0010124429 0.072587357 -410.41111 0 Loop time of 0.238151 on 1 procs for 335 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41094209 -410.411110012 -410.411110012 Force two-norm initial, final = 0.24025 9.46554e-05 Force max component initial, final = 0.154706 6.20893e-05 Final line search alpha, max atom move = 1 6.20893e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19874 | 0.19874 | 0.19874 | 0.0 | 83.45 Neigh | 0.0047436 | 0.0047436 | 0.0047436 | 0.0 | 1.99 Comm | 0.0081635 | 0.0081635 | 0.0081635 | 0.0 | 3.43 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.14 Other | | 0.02609 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 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 = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181243 -410.37647 -410.37647 56.800846 -255.06932 143.35803 282.11382 -410.37647 0 1181300 -410.37705 -410.37705 10.465291 16.919096 0.68504589 13.791732 -410.37705 0 1181400 -410.37707 -410.37707 0.30158831 -0.11840884 1.8154752 -0.79230139 -410.37707 0 1181500 -410.37707 -410.37707 -1.5002289 -1.4707039 -2.1305811 -0.8994018 -410.37707 0 1181600 -410.37707 -410.37707 0.022737972 -0.13493248 0.3086996 -0.1055532 -410.37707 0 1181700 -410.37707 -410.37707 -0.00055966246 0.00036730266 -0.0042193883 0.0021730983 -410.37707 0 1181800 -410.37707 -410.37707 -1.4503338e-05 2.2910949e-05 -9.0556968e-05 2.4136004e-05 -410.37707 0 1181900 -410.37707 -410.37707 -5.5537005e-08 -1.6586091e-08 -3.927223e-08 -1.1075269e-07 -410.37707 0 1182000 -410.37707 -410.37707 -2.9696879e-08 -6.2238388e-09 -3.687667e-08 -4.5990127e-08 -410.37707 0 1182021 -410.37707 -410.37707 3.8289502e-09 9.9410683e-09 -7.8596826e-09 9.4054649e-09 -410.37707 0 Loop time of 0.562765 on 1 procs for 778 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37647247 -410.377068126 -410.377068126 Force two-norm initial, final = 0.361872 1.41957e-11 Force max component initial, final = 0.241332 8.50639e-12 Final line search alpha, max atom move = 1 8.50639e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46502 | 0.46502 | 0.46502 | 0.0 | 82.63 Neigh | 0.015118 | 0.015118 | 0.015118 | 0.0 | 2.69 Comm | 0.019585 | 0.019585 | 0.019585 | 0.0 | 3.48 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.15 Other | | 0.06207 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182021 -410.32671 -410.32671 104.09365 -295.25215 157.8479 449.6852 -410.32671 0 1182100 -410.32798 -410.32798 -3.1807045 -6.0374286 6.0564447 -9.5611298 -410.32798 0 1182200 -410.328 -410.328 -0.90763223 -2.5128575 -2.1660633 1.9560242 -410.328 0 1182300 -410.328 -410.328 -0.60386231 1.0718958 -0.10477775 -2.778705 -410.328 0 1182400 -410.328 -410.328 0.029094587 -0.020812149 0.24532202 -0.13722611 -410.328 0 1182500 -410.328 -410.328 0.34450548 0.4120596 0.51961562 0.1018412 -410.328 0 1182600 -410.328 -410.328 0.30496744 0.1137056 0.41932912 0.38186759 -410.328 0 1182700 -410.328 -410.328 0.51597123 0.24272167 0.52374615 0.78144588 -410.328 0 1182800 -410.328 -410.328 0.27240975 0.23328271 0.20126414 0.3826824 -410.328 0 1182900 -410.328 -410.328 0.013102022 0.011889219 0.01742753 0.0099893182 -410.328 0 1183000 -410.328 -410.328 6.7420713e-06 -1.0216993e-05 -3.0724455e-05 6.1167662e-05 -410.328 0 1183006 -410.328 -410.328 0.00014538247 -0.00018554427 0.0005655397 5.6151996e-05 -410.328 0 Loop time of 0.900882 on 1 procs for 985 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326713997 -410.327998331 -410.327998331 Force two-norm initial, final = 0.501809 5.13689e-07 Force max component initial, final = 0.384698 4.83785e-07 Final line search alpha, max atom move = 1 4.83785e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 81.54 Neigh | 0.024768 | 0.024768 | 0.024768 | 0.0 | 2.75 Comm | 0.043782 | 0.043782 | 0.043782 | 0.0 | 4.86 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.11 Other | | 0.09662 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183006 -410.26845 -410.26845 184.7211 -296.66847 186.88292 663.94885 -410.26845 0 1183100 -410.27054 -410.27054 -5.1369951 -8.1759763 -7.992715 0.75770607 -410.27054 0 1183200 -410.27055 -410.27055 -1.8526538 -3.8287394 -0.48452092 -1.244701 -410.27055 0 1183300 -410.27055 -410.27055 -1.312592 0.078460693 -2.1039118 -1.9123249 -410.27055 0 1183400 -410.27055 -410.27055 -0.1556978 -0.21901549 -0.19652141 -0.051556498 -410.27055 0 1183419 -410.27055 -410.27055 -0.1025902 -0.081911862 -0.11730418 -0.10855454 -410.27055 0 Loop time of 0.39164 on 1 procs for 413 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268449201 -410.270545731 -410.270545731 Force two-norm initial, final = 0.667582 0.000166642 Force max component initial, final = 0.568044 0.000100363 Final line search alpha, max atom move = 1 0.000100363 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30908 | 0.30908 | 0.30908 | 0.0 | 78.92 Neigh | 0.025364 | 0.025364 | 0.025364 | 0.0 | 6.48 Comm | 0.023883 | 0.023883 | 0.023883 | 0.0 | 6.10 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.11 Other | | 0.03282 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183419 -410.20831 -410.20831 188.41856 -290.56884 173.79439 682.03012 -410.20831 0 1183500 -410.21049 -410.21049 -34.937585 -44.082965 22.046048 -82.775838 -410.21049 0 1183600 -410.21052 -410.21052 0.0322298 2.089292 -1.439226 -0.55337664 -410.21052 0 1183700 -410.21052 -410.21052 0.41559369 0.41451319 1.2162732 -0.3840053 -410.21052 0 1183800 -410.21052 -410.21052 -0.33366376 -0.28264665 -0.39437943 -0.32396521 -410.21052 0 1183900 -410.21052 -410.21052 0.00059013093 -0.00037000251 0.0011346599 0.0010057354 -410.21052 0 1183964 -410.21052 -410.21052 4.144966e-05 5.4185086e-05 2.8492956e-05 4.1670939e-05 -410.21052 0 Loop time of 0.569264 on 1 procs for 545 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208314939 -410.210519137 -410.210519137 Force two-norm initial, final = 0.6781 6.89047e-08 Force max component initial, final = 0.583603 4.63848e-08 Final line search alpha, max atom move = 1 4.63848e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46785 | 0.46785 | 0.46785 | 0.0 | 82.18 Neigh | 0.028814 | 0.028814 | 0.028814 | 0.0 | 5.06 Comm | 0.03012 | 0.03012 | 0.03012 | 0.0 | 5.29 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.04183 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183964 -410.15098 -410.15098 183.76818 -263.78964 156.40767 658.68651 -410.15098 0 1184000 -410.15288 -410.15288 -36.429171 88.006302 -161.90631 -35.387506 -410.15288 0 1184100 -410.15299 -410.15299 -11.245345 -6.1845378 -0.33065485 -27.220841 -410.15299 0 1184200 -410.15299 -410.15299 0.49299837 0.89436541 1.6007475 -1.0161177 -410.15299 0 1184300 -410.15299 -410.15299 -0.052294524 -0.054236626 0.085625275 -0.18827222 -410.15299 0 1184400 -410.15299 -410.15299 -0.001653659 -0.0015703175 -0.0017781231 -0.0016125365 -410.15299 0 1184500 -410.15299 -410.15299 -5.1407465e-07 1.8890438e-06 5.8010907e-06 -9.2323584e-06 -410.15299 0 1184596 -410.15299 -410.15299 -3.2126782e-08 1.7690218e-07 2.5033932e-08 -2.9831646e-07 -410.15299 0 Loop time of 0.562737 on 1 procs for 632 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150984238 -410.152994381 -410.152994381 Force two-norm initial, final = 0.647171 3.00658e-10 Force max component initial, final = 0.563718 2.55271e-10 Final line search alpha, max atom move = 1 2.55271e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46422 | 0.46422 | 0.46422 | 0.0 | 82.49 Neigh | 0.022506 | 0.022506 | 0.022506 | 0.0 | 4.00 Comm | 0.027961 | 0.027961 | 0.027961 | 0.0 | 4.97 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.11 Other | | 0.04733 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184596 -410.10059 -410.10059 184.60171 -184.74947 139.87113 598.68348 -410.10059 0 1184600 -410.101 -410.101 -421.41635 -514.13628 -846.04818 95.935395 -410.101 0 1184700 -410.10221 -410.10221 -0.65735225 -0.49749845 -0.5660202 -0.9085381 -410.10221 0 1184800 -410.10222 -410.10222 1.1080194 1.1212903 0.57319844 1.6295693 -410.10222 0 1184900 -410.10222 -410.10222 0.2256488 -0.107678 -0.18115862 0.96578304 -410.10222 0 1185000 -410.10222 -410.10222 -0.033535508 0.10338511 0.17511284 -0.37910447 -410.10222 0 1185100 -410.10222 -410.10222 -0.03692064 0.031284606 -0.023736597 -0.11830993 -410.10222 0 1185200 -410.10222 -410.10222 -0.0085118511 0.0011619046 -0.0041429901 -0.022554468 -410.10222 0 1185300 -410.10222 -410.10222 0.00093290445 -0.023886578 0.022246165 0.0044391269 -410.10222 0 1185380 -410.10222 -410.10222 3.4161497e-05 9.7963762e-05 -2.0019481e-05 2.454021e-05 -410.10222 0 Loop time of 0.571532 on 1 procs for 784 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10058944 -410.102215607 -410.102215607 Force two-norm initial, final = 0.572713 9.58189e-08 Force max component initial, final = 0.512449 8.38796e-08 Final line search alpha, max atom move = 1 8.38796e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47092 | 0.47092 | 0.47092 | 0.0 | 82.40 Neigh | 0.019925 | 0.019925 | 0.019925 | 0.0 | 3.49 Comm | 0.019082 | 0.019082 | 0.019082 | 0.0 | 3.34 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.14 Other | | 0.06064 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185380 -410.06042 -410.06042 155.78391 -136.77412 111.68356 492.44229 -410.06042 0 1185400 -410.0614 -410.0614 20.337089 8.7308067 -88.353523 140.63398 -410.0614 0 1185500 -410.06152 -410.06152 -1.805405 -0.34955477 1.0153697 -6.0820298 -410.06152 0 1185600 -410.06152 -410.06152 0.074274317 -0.021547674 -0.045952809 0.29032344 -410.06152 0 1185683 -410.06152 -410.06152 0.012299616 0.018237664 -0.027723256 0.04638444 -410.06152 0 Loop time of 0.359932 on 1 procs for 303 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060420321 -410.06152097 -410.06152097 Force two-norm initial, final = 0.466909 5.27914e-05 Force max component initial, final = 0.421579 3.97068e-05 Final line search alpha, max atom move = 1 3.97068e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25855 | 0.25855 | 0.25855 | 0.0 | 71.83 Neigh | 0.017046 | 0.017046 | 0.017046 | 0.0 | 4.74 Comm | 0.0082994 | 0.0082994 | 0.0082994 | 0.0 | 2.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.09 Other | | 0.07564 | | | 21.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185683 -410.03073 -410.03073 98.937992 -126.92335 72.760305 350.97702 -410.03073 0 1185700 -410.03122 -410.03122 0.77221212 -4.2413653 2.4493197 4.1086819 -410.03122 0 1185800 -410.03129 -410.03129 0.07592373 0.22294627 -0.057933743 0.062758657 -410.03129 0 1185900 -410.03129 -410.03129 0.027209904 -0.020848599 0.06802397 0.03445434 -410.03129 0 1186000 -410.03129 -410.03129 0.041071019 0.01198278 0.095560901 0.015669374 -410.03129 0 1186100 -410.03129 -410.03129 8.4962907e-06 3.7831703e-05 4.2044561e-07 -1.2763276e-05 -410.03129 0 1186200 -410.03129 -410.03129 4.4127235e-08 3.7226835e-08 8.6685674e-09 8.6486302e-08 -410.03129 0 1186279 -410.03129 -410.03129 5.2855382e-10 5.9443647e-09 2.0024346e-09 -6.3611378e-09 -410.03129 0 Loop time of 0.441717 on 1 procs for 596 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.030734594 -410.031292212 -410.031292212 Force two-norm initial, final = 0.338627 8.99069e-12 Force max component initial, final = 0.300513 5.44618e-12 Final line search alpha, max atom move = 1 5.44618e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35701 | 0.35701 | 0.35701 | 0.0 | 80.82 Neigh | 0.02 | 0.02 | 0.02 | 0.0 | 4.53 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 3.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.16 Other | | 0.04811 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186279 -410.01263 -410.01263 83.203114 -17.910986 43.767448 223.75288 -410.01263 0 1186300 -410.01283 -410.01283 -7.8422946 2.7397559 -11.081562 -15.185078 -410.01283 0 1186400 -410.01285 -410.01285 0.56680412 4.2048097 -2.1773161 -0.32708126 -410.01285 0 1186500 -410.01285 -410.01285 0.23409159 1.548698 -0.60089471 -0.24552855 -410.01285 0 1186600 -410.01285 -410.01285 0.17398015 -0.051454859 0.041296598 0.53209872 -410.01285 0 1186700 -410.01285 -410.01285 0.13483615 0.12872672 0.092801804 0.18297992 -410.01285 0 1186800 -410.01285 -410.01285 0.0022639813 0.001839104 0.0024470212 0.0025058186 -410.01285 0 1186900 -410.01285 -410.01285 1.1714368e-05 1.392528e-05 1.6498852e-05 4.7189712e-06 -410.01285 0 1187000 -410.01285 -410.01285 9.2829584e-07 1.7920236e-05 1.4285891e-05 -2.9421239e-05 -410.01285 0 1187100 -410.01285 -410.01285 2.7908872e-08 3.0345019e-08 6.5160512e-08 -1.1778915e-08 -410.01285 0 1187200 -410.01285 -410.01285 -1.2835696e-09 -1.591694e-09 -2.0803889e-10 -2.0509758e-09 -410.01285 0 1187260 -410.01285 -410.01285 -4.0190021e-09 -9.3439484e-09 -2.1202546e-10 -2.5010326e-09 -410.01285 0 Loop time of 0.973641 on 1 procs for 981 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012628426 -410.012851528 -410.012851528 Force two-norm initial, final = 0.20442 8.34645e-12 Force max component initial, final = 0.191599 8.00193e-12 Final line search alpha, max atom move = 1 8.00193e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76327 | 0.76327 | 0.76327 | 0.0 | 78.39 Neigh | 0.047063 | 0.047063 | 0.047063 | 0.0 | 4.83 Comm | 0.041275 | 0.041275 | 0.041275 | 0.0 | 4.24 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.11 Other | | 0.1208 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187260 -410.00754 -410.00754 40.314623 33.044182 13.062606 74.837081 -410.00754 0 1187300 -410.00758 -410.00758 -1.6747836 -8.3376633 2.9846082 0.32870416 -410.00758 0 1187400 -410.00758 -410.00758 -2.5943409 -1.3859732 -4.1199668 -2.2770827 -410.00758 0 1187500 -410.00758 -410.00758 -0.032763606 -0.002559551 0.0058673378 -0.1015986 -410.00758 0 1187600 -410.00758 -410.00758 -0.0008660385 -0.0009640573 0.010818202 -0.01245226 -410.00758 0 1187700 -410.00758 -410.00758 1.1458233e-08 -7.1759795e-08 3.1535807e-07 -2.0922357e-07 -410.00758 0 1187787 -410.00758 -410.00758 -5.0207994e-10 -5.7568797e-09 6.6370874e-10 3.5869312e-09 -410.00758 0 Loop time of 0.355946 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.007544374 -410.007581224 -410.007581224 Force two-norm initial, final = 0.0747126 9.07567e-12 Force max component initial, final = 0.0640875 4.93004e-12 Final line search alpha, max atom move = 1 4.93004e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2954 | 0.2954 | 0.2954 | 0.0 | 82.99 Neigh | 0.0091999 | 0.0091999 | 0.0091999 | 0.0 | 2.58 Comm | 0.012373 | 0.012373 | 0.012373 | 0.0 | 3.48 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.14 Other | | 0.03838 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187787 -410.01493 -410.01493 -0.87311116 1.0245491 -3.9820064 0.33812381 -410.01493 0 1187800 -410.01496 -410.01496 1.5408028 3.0733521 -10.479937 12.028993 -410.01496 0 1187900 -410.01496 -410.01496 -0.25113424 -0.18125038 -0.010933602 -0.56121873 -410.01496 0 1188000 -410.01496 -410.01496 -0.14899045 -0.25072471 0.047132071 -0.2433787 -410.01496 0 1188100 -410.01496 -410.01496 0.1412587 0.22138519 0.12526604 0.077124883 -410.01496 0 1188200 -410.01496 -410.01496 0.006119767 -0.092578764 0.0694852 0.041452865 -410.01496 0 1188300 -410.01496 -410.01496 -0.0011762206 -0.0012491343 -0.0005949207 -0.0016846067 -410.01496 0 1188400 -410.01496 -410.01496 4.3870397e-06 5.7072719e-06 7.8847287e-06 -4.3088138e-07 -410.01496 0 1188500 -410.01496 -410.01496 -1.4565366e-09 -9.4637737e-10 -3.7029364e-09 2.7970394e-10 -410.01496 0 1188527 -410.01496 -410.01496 -5.8530497e-10 -1.7848207e-09 -7.8459384e-10 8.1349967e-10 -410.01496 0 Loop time of 0.513655 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01493312 -410.014960053 -410.014960053 Force two-norm initial, final = 0.0253478 2.64366e-12 Force max component initial, final = 0.0103679 1.5285e-12 Final line search alpha, max atom move = 1 1.5285e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43584 | 0.43584 | 0.43584 | 0.0 | 84.85 Neigh | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.33 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 3.40 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.15 Other | | 0.05774 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188527 -410.03559 -410.03559 -44.026486 49.150463 -33.896142 -147.33378 -410.03559 0 1188600 -410.03581 -410.03581 12.674646 24.943082 1.2497286 11.831128 -410.03581 0 1188700 -410.03582 -410.03582 0.069656664 1.4169345 -0.060612503 -1.147352 -410.03582 0 1188800 -410.03582 -410.03582 0.28429569 0.63354616 -0.5004432 0.71978412 -410.03582 0 1188900 -410.03582 -410.03582 -0.37763141 -0.31922725 -0.45034625 -0.36332072 -410.03582 0 1189000 -410.03582 -410.03582 0.059446698 -0.093388479 0.30851748 -0.036788908 -410.03582 0 1189100 -410.03582 -410.03582 0.064754105 0.073012895 0.062932554 0.058316866 -410.03582 0 1189200 -410.03582 -410.03582 0.016075518 -0.006528003 0.052070721 0.0026838362 -410.03582 0 1189300 -410.03582 -410.03582 -1.3349909e-05 -1.7392154e-05 -5.616693e-06 -1.7040879e-05 -410.03582 0 1189400 -410.03582 -410.03582 1.181807e-08 2.7361075e-08 4.0883963e-08 -3.2790829e-08 -410.03582 0 1189500 -410.03582 -410.03582 -6.3175293e-09 -7.3027632e-09 -5.3266721e-09 -6.3231528e-09 -410.03582 0 1189600 -410.03582 -410.03582 -3.1911993e-10 -5.4131302e-09 5.3012208e-09 -8.4545039e-10 -410.03582 0 1189700 -410.03582 -410.03582 -1.186089e-09 1.812169e-09 -6.4999665e-09 1.1295306e-09 -410.03582 0 1189719 -410.03582 -410.03582 -6.2859469e-10 -6.0527179e-10 -2.7951827e-10 -1.000994e-09 -410.03582 0 Loop time of 0.958514 on 1 procs for 1192 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035591503 -410.035820329 -410.035820329 Force two-norm initial, final = 0.149758 1.54722e-12 Force max component initial, final = 0.126174 8.57249e-13 Final line search alpha, max atom move = 1 8.57249e-13 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82189 | 0.82189 | 0.82189 | 0.0 | 85.75 Neigh | 0.017127 | 0.017127 | 0.017127 | 0.0 | 1.79 Comm | 0.028133 | 0.028133 | 0.028133 | 0.0 | 2.94 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.13 Other | | 0.08992 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189719 -410.06766 -410.06766 -101.54243 141.25591 -78.064262 -367.81894 -410.06766 0 1189800 -410.06831 -410.06831 -8.9662624 -19.64286 -8.0922685 0.83634142 -410.06831 0 1189900 -410.06831 -410.06831 -1.7511444 -2.2140434 -0.32689839 -2.7124915 -410.06831 0 1190000 -410.06831 -410.06831 -1.2347659 -2.0205025 -1.4071405 -0.27665489 -410.06831 0 1190100 -410.06831 -410.06831 -1.705945 -0.65582334 -2.3471003 -2.1149113 -410.06831 0 1190200 -410.06831 -410.06831 0.026172307 0.094107976 0.024921678 -0.040512732 -410.06831 0 1190300 -410.06831 -410.06831 0.0081359373 0.14063343 -0.057169998 -0.059055622 -410.06831 0 1190400 -410.06831 -410.06831 0.0029963299 -0.0022794883 0.020524236 -0.0092557578 -410.06831 0 1190500 -410.06831 -410.06831 -1.4961685e-06 9.949804e-06 -2.3026122e-05 8.587813e-06 -410.06831 0 1190600 -410.06831 -410.06831 4.0770857e-08 9.385533e-08 9.9678423e-09 1.8489399e-08 -410.06831 0 1190648 -410.06831 -410.06831 -2.0893614e-09 -1.5205077e-09 -3.1975792e-09 -1.5499972e-09 -410.06831 0 Loop time of 0.658651 on 1 procs for 929 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.067657283 -410.068310777 -410.068310777 Force two-norm initial, final = 0.357755 5.06146e-12 Force max component initial, final = 0.31498 2.73807e-12 Final line search alpha, max atom move = 1 2.73807e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53845 | 0.53845 | 0.53845 | 0.0 | 81.75 Neigh | 0.013918 | 0.013918 | 0.013918 | 0.0 | 2.11 Comm | 0.034573 | 0.034573 | 0.034573 | 0.0 | 5.25 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.15 Other | | 0.07059 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190648 -410.10965 -410.10965 -153.13762 144.51113 -113.14599 -490.77799 -410.10965 0 1190700 -410.11079 -410.11079 -4.614607 -2.0393521 5.7751126 -17.579582 -410.11079 0 1190800 -410.11083 -410.11083 -0.56134194 -0.53183085 -0.52097498 -0.63121999 -410.11083 0 1190900 -410.11083 -410.11083 -0.29726387 -0.21050893 -0.097297041 -0.58398564 -410.11083 0 1191000 -410.11083 -410.11083 -0.15083003 0.17252158 -0.92731306 0.30230138 -410.11083 0 1191100 -410.11083 -410.11083 -0.0091848907 -0.10317894 0.011352852 0.06427142 -410.11083 0 1191200 -410.11083 -410.11083 -0.0078460572 -0.0035031604 -0.0069640141 -0.013070997 -410.11083 0 1191213 -410.11083 -410.11083 -0.051673449 -0.067756436 -0.043909239 -0.043354671 -410.11083 0 Loop time of 0.654816 on 1 procs for 565 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109651428 -410.110832822 -410.110832822 Force two-norm initial, final = 0.467739 7.88964e-05 Force max component initial, final = 0.420234 5.80017e-05 Final line search alpha, max atom move = 1 5.80017e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54289 | 0.54289 | 0.54289 | 0.0 | 82.91 Neigh | 0.023026 | 0.023026 | 0.023026 | 0.0 | 3.52 Comm | 0.030133 | 0.030133 | 0.030133 | 0.0 | 4.60 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.09 Other | | 0.05807 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191213 -410.16085 -410.16085 -179.56318 177.62549 -138.44589 -577.86914 -410.16085 0 1191300 -410.16249 -410.16249 9.6398569 2.2821297 14.708435 11.929006 -410.16249 0 1191400 -410.16251 -410.16251 0.52713423 0.81115968 2.8975995 -2.1273565 -410.16251 0 1191500 -410.16251 -410.16251 0.64620106 0.75813123 3.8498378 -2.6693658 -410.16251 0 1191600 -410.16251 -410.16251 -0.0027057499 -0.0027637502 0.0051516015 -0.010505101 -410.16251 0 1191661 -410.16251 -410.16251 0.0028932934 0.0014647927 -0.00066798345 0.007883071 -410.16251 0 Loop time of 0.473902 on 1 procs for 448 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.160848344 -410.162510405 -410.162510405 Force two-norm initial, final = 0.553598 1.48664e-05 Force max component initial, final = 0.494736 6.74967e-06 Final line search alpha, max atom move = 1 6.74967e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33179 | 0.33179 | 0.33179 | 0.0 | 70.01 Neigh | 0.061629 | 0.061629 | 0.061629 | 0.0 | 13.00 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 2.84 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.11 Other | | 0.06646 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191661 -410.21752 -410.21752 -213.35539 223.7197 -153.05246 -710.73342 -410.21752 0 1191700 -410.21967 -410.21967 -62.179392 23.755892 -148.54488 -61.749191 -410.21967 0 1191800 -410.21982 -410.21982 2.7598879 3.8168366 7.2416528 -2.7788257 -410.21982 0 1191900 -410.21982 -410.21982 0.21241176 -0.18772528 4.4063898 -3.5814293 -410.21982 0 1192000 -410.21982 -410.21982 -0.1831783 -0.073422009 -0.22946807 -0.24664481 -410.21982 0 1192100 -410.21982 -410.21982 0.04255255 0.082243279 0.055920095 -0.010505725 -410.21982 0 1192200 -410.21982 -410.21982 0.0091787743 0.0010467683 0.0064714916 0.020018063 -410.21982 0 1192300 -410.21982 -410.21982 0.00036612674 0.0001215523 0.00010372599 0.00087310192 -410.21982 0 1192400 -410.21982 -410.21982 2.5367705e-06 0.00010864566 0.00014727341 -0.00024830876 -410.21982 0 1192500 -410.21982 -410.21982 2.5144209e-08 6.6713984e-07 -7.2408825e-07 1.3238104e-07 -410.21982 0 1192600 -410.21982 -410.21982 -1.5989217e-08 -4.3313262e-10 -3.7242084e-08 -1.0292433e-08 -410.21982 0 1192675 -410.21982 -410.21982 -4.8940127e-09 -7.7537485e-09 -7.7302035e-09 8.0191397e-10 -410.21982 0 Loop time of 0.786169 on 1 procs for 1014 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217518256 -410.219822253 -410.219822253 Force two-norm initial, final = 0.674407 9.81934e-12 Force max component initial, final = 0.608386 6.63445e-12 Final line search alpha, max atom move = 1 6.63445e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64029 | 0.64029 | 0.64029 | 0.0 | 81.44 Neigh | 0.029399 | 0.029399 | 0.029399 | 0.0 | 3.74 Comm | 0.02535 | 0.02535 | 0.02535 | 0.0 | 3.22 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.14 Other | | 0.08984 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192675 -410.27698 -410.27698 -219.5424 241.51747 -167.59882 -732.54585 -410.27698 0 1192700 -410.27919 -410.27919 -146.54963 -125.39922 -162.02153 -152.22813 -410.27919 0 1192800 -410.27941 -410.27941 0.77303378 0.65822829 1.1197309 0.54114211 -410.27941 0 1192900 -410.27942 -410.27942 -1.2628554 -1.8774195 -2.6653793 0.75423269 -410.27942 0 1193000 -410.27942 -410.27942 -0.70447513 -1.1822276 -1.3313476 0.40014979 -410.27942 0 1193100 -410.27942 -410.27942 0.00030063562 8.4464867e-05 -0.037160416 0.037977858 -410.27942 0 1193200 -410.27942 -410.27942 8.397887e-07 -2.3186156e-05 8.3377622e-06 1.736776e-05 -410.27942 0 1193300 -410.27942 -410.27942 -1.0718859e-07 -6.8569827e-07 2.4733813e-07 1.1679436e-07 -410.27942 0 1193400 -410.27942 -410.27942 -1.1522752e-08 -3.1458454e-10 5.500676e-09 -3.9754349e-08 -410.27942 0 1193500 -410.27942 -410.27942 -2.5671865e-09 -1.1428453e-10 -6.526504e-09 -1.060771e-09 -410.27942 0 1193553 -410.27942 -410.27942 1.5196486e-09 1.5311111e-09 4.8281221e-10 2.5450224e-09 -410.27942 0 Loop time of 0.821353 on 1 procs for 878 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276975776 -410.279416033 -410.279416033 Force two-norm initial, final = 0.699299 2.86664e-12 Force max component initial, final = 0.626938 2.17847e-12 Final line search alpha, max atom move = 1 2.17847e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66057 | 0.66057 | 0.66057 | 0.0 | 80.42 Neigh | 0.019215 | 0.019215 | 0.019215 | 0.0 | 2.34 Comm | 0.048892 | 0.048892 | 0.048892 | 0.0 | 5.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.11 Other | | 0.09164 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193553 -410.33375 -410.33375 -164.77165 274.14377 -171.08146 -597.37727 -410.33375 0 1193600 -410.33553 -410.33553 -7.449201 9.9212741 -29.004193 -3.2646845 -410.33553 0 1193700 -410.3356 -410.3356 -1.0518575 -3.2964193 8.0775941 -7.9367474 -410.3356 0 1193800 -410.3356 -410.3356 0.6642135 -0.39623859 1.6081211 0.78075799 -410.3356 0 1193900 -410.3356 -410.3356 0.43309652 -0.16997843 0.71386889 0.75539909 -410.3356 0 1194000 -410.3356 -410.3356 -0.018246897 -0.063620901 0.019079916 -0.010199707 -410.3356 0 1194100 -410.3356 -410.3356 -0.0031264152 0.0081468321 -0.014350373 -0.0031757052 -410.3356 0 1194200 -410.3356 -410.3356 -0.00091417152 0.001197287 -0.00019087332 -0.0037489282 -410.3356 0 1194300 -410.3356 -410.3356 -2.6939643e-07 0.00015489436 0.00011967908 -0.00027538164 -410.3356 0 1194400 -410.3356 -410.3356 3.8419478e-08 5.8302256e-08 4.9317896e-08 7.6382812e-09 -410.3356 0 1194435 -410.3356 -410.3356 8.1386163e-10 1.1875598e-08 6.21216e-09 -1.5646173e-08 -410.3356 0 Loop time of 0.666622 on 1 procs for 882 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333748758 -410.335602576 -410.335602576 Force two-norm initial, final = 0.603716 1.79198e-11 Force max component initial, final = 0.511158 1.339e-11 Final line search alpha, max atom move = 1 1.339e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5171 | 0.5171 | 0.5171 | 0.0 | 77.57 Neigh | 0.047779 | 0.047779 | 0.047779 | 0.0 | 7.17 Comm | 0.034756 | 0.034756 | 0.034756 | 0.0 | 5.21 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.13 Other | | 0.06595 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194435 -410.37992 -410.37992 -132.35858 255.38257 -167.41195 -485.04636 -410.37992 0 1194500 -410.38115 -410.38115 8.0701372 26.260102 -10.957505 8.9078149 -410.38115 0 1194600 -410.38118 -410.38118 -0.12727845 -0.18410392 0.50669365 -0.70442509 -410.38118 0 1194700 -410.38118 -410.38118 -0.57261123 -0.31547401 -0.95258694 -0.44977274 -410.38118 0 1194800 -410.38118 -410.38118 0.3802998 0.28313815 0.41111374 0.44664751 -410.38118 0 1194900 -410.38118 -410.38118 0.021919376 0.032170289 0.020724223 0.012863615 -410.38118 0 1195000 -410.38118 -410.38118 0.00058462795 0.0013891253 -0.00061813213 0.00098289067 -410.38118 0 1195070 -410.38118 -410.38118 0.00013006204 9.6353601e-05 0.00013580326 0.00015802925 -410.38118 0 Loop time of 0.631657 on 1 procs for 635 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379916584 -410.381175676 -410.381175676 Force two-norm initial, final = 0.508488 2.53828e-07 Force max component initial, final = 0.41498 1.3522e-07 Final line search alpha, max atom move = 1 1.3522e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4583 | 0.4583 | 0.4583 | 0.0 | 72.56 Neigh | 0.030541 | 0.030541 | 0.030541 | 0.0 | 4.84 Comm | 0.016041 | 0.016041 | 0.016041 | 0.0 | 2.54 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.126 | | | 19.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195070 -410.40906 -410.40906 -88.177827 209.40369 -152.8841 -321.05306 -410.40906 0 1195100 -410.40957 -410.40957 -1.2627883 -18.028306 -38.05501 52.294951 -410.40957 0 1195200 -410.40961 -410.40961 1.3462342 2.0421648 4.4714252 -2.4748875 -410.40961 0 1195300 -410.40961 -410.40961 -1.2408433 -2.2653537 -0.64867894 -0.80849741 -410.40961 0 1195400 -410.40961 -410.40961 0.050192076 0.51553994 -0.93938688 0.57442316 -410.40961 0 1195500 -410.40961 -410.40961 -0.0045541398 -0.0066603082 0.0020041421 -0.0090062533 -410.40961 0 1195600 -410.40961 -410.40961 -1.155597e-05 -0.00036444728 -0.00015126804 0.0004810474 -410.40961 0 1195669 -410.40961 -410.40961 -8.873533e-05 0.0001103351 -0.00036342456 -1.3116532e-05 -410.40961 0 Loop time of 0.848394 on 1 procs for 599 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409059644 -410.409614751 -410.409614751 Force two-norm initial, final = 0.363896 3.25725e-07 Force max component initial, final = 0.274645 3.10911e-07 Final line search alpha, max atom move = 1 3.10911e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66979 | 0.66979 | 0.66979 | 0.0 | 78.95 Neigh | 0.046998 | 0.046998 | 0.046998 | 0.0 | 5.54 Comm | 0.028053 | 0.028053 | 0.028053 | 0.0 | 3.31 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.1028 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195669 -410.41624 -410.41624 26.44974 182.69958 -123.73287 20.382511 -410.41624 0 1195700 -410.41633 -410.41633 -5.8274381 -5.1624361 -13.364311 1.0444328 -410.41633 0 1195800 -410.41634 -410.41634 -0.24020304 6.7975672 -5.6401665 -1.8780098 -410.41634 0 1195900 -410.41634 -410.41634 0.25632351 2.4484555 -0.69238167 -0.98710329 -410.41634 0 1196000 -410.41634 -410.41634 -0.77550441 -1.1680282 -0.33076642 -0.82771856 -410.41634 0 1196100 -410.41634 -410.41634 0.011939769 -0.064615801 0.2009385 -0.10050339 -410.41634 0 1196122 -410.41634 -410.41634 -0.019855654 -0.0090949905 -0.02113061 -0.029341362 -410.41634 0 Loop time of 0.360864 on 1 procs for 453 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416240539 -410.416343291 -410.416343291 Force two-norm initial, final = 0.192205 5.04093e-05 Force max component initial, final = 0.15628 2.50988e-05 Final line search alpha, max atom move = 1 2.50988e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29707 | 0.29707 | 0.29707 | 0.0 | 82.32 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 3.08 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 3.51 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.14 Other | | 0.03942 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196122 -410.39998 -410.39998 112.71056 146.79347 -13.436414 204.77464 -410.39998 0 1196200 -410.40023 -410.40023 0.25881576 -0.25078221 1.5657515 -0.53852199 -410.40023 0 1196300 -410.40023 -410.40023 -0.16223829 0.32170465 -0.38805463 -0.4203649 -410.40023 0 1196400 -410.40023 -410.40023 0.0016184791 0.13978255 -0.17745994 0.042532835 -410.40023 0 1196500 -410.40023 -410.40023 -4.6787972e-05 0.0001855569 0.00066107744 -0.00098699826 -410.40023 0 1196600 -410.40023 -410.40023 -8.6911169e-06 -1.1927527e-05 -1.4568914e-05 4.2309064e-07 -410.40023 0 1196671 -410.40023 -410.40023 -3.8380722e-09 1.008667e-08 -1.5380237e-08 -6.2206499e-09 -410.40023 0 Loop time of 0.423271 on 1 procs for 549 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399979946 -410.400234336 -410.400234336 Force two-norm initial, final = 0.224894 5.24018e-11 Force max component initial, final = 0.175166 1.35729e-11 Final line search alpha, max atom move = 1 1.35729e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32642 | 0.32642 | 0.32642 | 0.0 | 77.12 Neigh | 0.038696 | 0.038696 | 0.038696 | 0.0 | 9.14 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 3.27 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.13 Other | | 0.04368 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196671 -410.36049 -410.36049 98.564825 -30.791496 -20.499457 346.98543 -410.36049 0 1196700 -410.36131 -410.36131 -14.825316 54.962419 -38.195228 -61.243139 -410.36131 0 1196800 -410.36136 -410.36136 -5.0409709 -3.1167117 -11.643918 -0.36228257 -410.36136 0 1196900 -410.36137 -410.36137 -0.71924078 -0.34677086 -1.5557053 -0.25524614 -410.36137 0 1197000 -410.36137 -410.36137 -1.5058746 -1.7242697 0.29538141 -3.0887356 -410.36137 0 1197100 -410.36137 -410.36137 -0.058060821 -0.047209989 -0.04741348 -0.079558994 -410.36137 0 1197200 -410.36137 -410.36137 -0.0041508817 -0.0056007802 -0.0085879255 0.0017360607 -410.36137 0 1197300 -410.36137 -410.36137 -0.0036536333 -0.0061557085 -0.00043007391 -0.0043751174 -410.36137 0 1197400 -410.36137 -410.36137 -0.00046775178 -0.00046598606 -0.00047668701 -0.00046058228 -410.36137 0 1197500 -410.36137 -410.36137 3.2748342e-09 1.0409517e-09 7.0823924e-09 1.7011585e-09 -410.36137 0 1197600 -410.36137 -410.36137 -2.9501291e-08 -2.2646311e-08 -4.3716931e-08 -2.2140632e-08 -410.36137 0 1197620 -410.36137 -410.36137 -4.9321367e-09 -6.0735337e-09 -5.6422849e-09 -3.0805916e-09 -410.36137 0 Loop time of 0.808802 on 1 procs for 949 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360493213 -410.361367408 -410.361367408 Force two-norm initial, final = 0.3229 9.29308e-12 Force max component initial, final = 0.296839 5.19663e-12 Final line search alpha, max atom move = 1 5.19663e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67854 | 0.67854 | 0.67854 | 0.0 | 83.89 Neigh | 0.020259 | 0.020259 | 0.020259 | 0.0 | 2.50 Comm | 0.031665 | 0.031665 | 0.031665 | 0.0 | 3.92 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.12 Other | | 0.07716 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197620 -410.29994 -410.29994 181.06964 -94.458028 -24.70049 662.36743 -410.29994 0 1197700 -410.30211 -410.30211 14.774658 16.197849 31.915648 -3.7895232 -410.30211 0 1197800 -410.30213 -410.30213 -1.2877201 -1.8483806 -3.4100887 1.395309 -410.30213 0 1197900 -410.30213 -410.30213 -0.38059728 0.5276194 -1.6099348 -0.059476461 -410.30213 0 1198000 -410.30213 -410.30213 -0.12667298 -0.097569673 -0.3704425 0.087993231 -410.30213 0 1198100 -410.30213 -410.30213 -0.00080905388 0.002293755 0.0018943104 -0.0066152271 -410.30213 0 Loop time of 0.468539 on 1 procs for 480 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.299935922 -410.302125786 -410.302125786 Force two-norm initial, final = 0.603028 6.75725e-06 Force max component initial, final = 0.566688 5.6587e-06 Final line search alpha, max atom move = 1 5.6587e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38447 | 0.38447 | 0.38447 | 0.0 | 82.06 Neigh | 0.021112 | 0.021112 | 0.021112 | 0.0 | 4.51 Comm | 0.012598 | 0.012598 | 0.012598 | 0.0 | 2.69 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.11 Other | | 0.04977 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198100 -410.22493 -410.22493 231.86389 -157.87795 9.6166973 843.85291 -410.22493 0 1198200 -410.2283 -410.2283 -6.0859498 9.0849677 -31.259576 3.9167588 -410.2283 0 1198300 -410.22832 -410.22832 0.42440549 5.9770226 0.14306562 -4.8468717 -410.22832 0 1198400 -410.22832 -410.22832 0.00023616613 -0.57427591 0.3382758 0.23670861 -410.22832 0 1198500 -410.22832 -410.22832 -0.029979536 -0.024327466 -0.03580194 -0.029809203 -410.22832 0 1198600 -410.22832 -410.22832 0.0018182578 -0.0084730457 0.0061010723 0.0078267467 -410.22832 0 1198667 -410.22832 -410.22832 1.1295067e-05 9.2849844e-05 5.3233536e-05 -0.00011219818 -410.22832 0 Loop time of 0.516888 on 1 procs for 567 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224929189 -410.22832036 -410.22832036 Force two-norm initial, final = 0.771376 1.54913e-07 Force max component initial, final = 0.722065 9.59863e-08 Final line search alpha, max atom move = 1 9.59863e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40402 | 0.40402 | 0.40402 | 0.0 | 78.16 Neigh | 0.033915 | 0.033915 | 0.033915 | 0.0 | 6.56 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 6.19 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.12 Other | | 0.0462 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198667 -410.14251 -410.14251 261.49797 -201.19627 35.279818 950.41034 -410.14251 0 1198700 -410.1464 -410.1464 -6.4141082 -6.1908768 -7.9177364 -5.1337112 -410.1464 0 1198800 -410.14667 -410.14667 -1.1048739 -15.856678 0.42195602 12.1201 -410.14667 0 1198900 -410.14667 -410.14667 -0.049633517 -0.13452934 -0.11999971 0.1056285 -410.14667 0 1199000 -410.14667 -410.14667 -0.067187564 -0.08931386 -0.064980542 -0.047268289 -410.14667 0 1199100 -410.14667 -410.14667 0.00032673597 -0.0016531747 0.0018865855 0.0007467971 -410.14667 0 1199200 -410.14667 -410.14667 7.3162319e-07 5.7438678e-06 -1.5142435e-05 1.1593437e-05 -410.14667 0 1199300 -410.14667 -410.14667 -1.1029285e-07 -1.8385403e-07 -2.1657389e-07 6.954937e-08 -410.14667 0 1199370 -410.14667 -410.14667 1.8691954e-08 2.531272e-08 -3.1805155e-09 3.3943657e-08 -410.14667 0 Loop time of 0.806216 on 1 procs for 703 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.142512252 -410.146673197 -410.146673197 Force two-norm initial, final = 0.871996 3.99526e-11 Force max component initial, final = 0.813401 2.90445e-11 Final line search alpha, max atom move = 1 2.90445e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7013 | 0.7013 | 0.7013 | 0.0 | 86.99 Neigh | 0.039134 | 0.039134 | 0.039134 | 0.0 | 4.85 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 2.05 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.04836 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199370 -410.05955 -410.05955 224.88408 -270.41365 -12.292971 957.35886 -410.05955 0 1199400 -410.06336 -410.06336 8.9709898 -25.976658 36.970069 15.919558 -410.06336 0 1199500 -410.06365 -410.06365 -9.7091385 -2.7788529 -26.148852 -0.19971099 -410.06365 0 1199600 -410.06366 -410.06366 -0.033516545 0.6200266 0.35443096 -1.0750072 -410.06366 0 1199700 -410.06366 -410.06366 0.13381447 0.16927361 0.10032168 0.13184811 -410.06366 0 1199800 -410.06366 -410.06366 0.0082457479 -0.0010159269 0.0012057732 0.024547398 -410.06366 0 1199900 -410.06366 -410.06366 2.8114657e-05 0.00041198639 0.00017694639 -0.00050458881 -410.06366 0 1200000 -410.06366 -410.06366 -8.5930621e-05 -7.9044807e-05 -9.053268e-05 -8.8214375e-05 -410.06366 0 1200100 -410.06366 -410.06366 1.3012246e-07 -1.5661826e-07 -2.4286687e-07 7.898525e-07 -410.06366 0 1200183 -410.06366 -410.06366 1.9201484e-08 1.0398829e-08 2.5001463e-08 2.2204162e-08 -410.06366 0 Loop time of 0.75912 on 1 procs for 813 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.059552565 -410.063660992 -410.063660992 Force two-norm initial, final = 0.890309 3.02236e-11 Force max component initial, final = 0.819533 2.14061e-11 Final line search alpha, max atom move = 1 2.14061e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63545 | 0.63545 | 0.63545 | 0.0 | 83.71 Neigh | 0.02724 | 0.02724 | 0.02724 | 0.0 | 3.59 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 2.55 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.11 Other | | 0.07614 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200183 -410.10167 -410.10167 -123.88353 -23.81601 85.694745 -433.52932 -410.10167 0 1200200 -410.10245 -410.10245 46.526779 56.795918 45.068173 37.716245 -410.10245 0 1200300 -410.10255 -410.10255 2.8394596 1.6057864 3.0067834 3.9058088 -410.10255 0 1200400 -410.10256 -410.10256 -0.045580025 1.1635571 -1.1920485 -0.10824862 -410.10256 0 1200500 -410.10256 -410.10256 -0.046535516 1.4147615 -0.13500563 -1.4193624 -410.10256 0 1200600 -410.10256 -410.10256 -0.067566876 -0.069154798 0.053153095 -0.18669893 -410.10256 0 1200700 -410.10256 -410.10256 0.0019632768 -0.00042653116 0.0033291744 0.0029871871 -410.10256 0 1200800 -410.10256 -410.10256 1.6580875e-06 9.5302334e-06 1.0086404e-05 -1.4642375e-05 -410.10256 0 1200900 -410.10256 -410.10256 1.0184109e-07 5.0273548e-08 1.247359e-07 1.3051382e-07 -410.10256 0 1200937 -410.10256 -410.10256 -3.373797e-09 -5.7254696e-10 8.7961842e-09 -1.8345028e-08 -410.10256 0 Loop time of 0.749706 on 1 procs for 754 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.101667794 -410.102558324 -410.102558324 Force two-norm initial, final = 0.396026 4.02244e-10 Force max component initial, final = 0.371195 7.60672e-11 Final line search alpha, max atom move = 1 7.60672e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55653 | 0.55653 | 0.55653 | 0.0 | 74.23 Neigh | 0.062873 | 0.062873 | 0.062873 | 0.0 | 8.39 Comm | 0.030491 | 0.030491 | 0.030491 | 0.0 | 4.07 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.09895 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200937 -410.02245 -410.02245 249.95874 -237.79671 72.140218 915.5327 -410.02245 0 1201000 -410.02608 -410.02608 -3.1561966 -8.9685754 -5.4447453 4.9447311 -410.02608 0 1201100 -410.02616 -410.02616 -0.32300155 -2.9488117 0.55300886 1.4267982 -410.02616 0 1201200 -410.02617 -410.02617 -1.0734493 -0.7137388 -1.3778478 -1.1287614 -410.02617 0 1201300 -410.02617 -410.02617 -0.0034044878 -0.039174424 0.041216126 -0.012255166 -410.02617 0 1201400 -410.02617 -410.02617 0.00016686555 0.00048910597 5.1863644e-05 -4.0372972e-05 -410.02617 0 1201500 -410.02617 -410.02617 8.4017347e-07 -0.00026222652 0.00042953568 -0.00016478863 -410.02617 0 1201600 -410.02617 -410.02617 -1.7082995e-07 -3.2376042e-08 -5.6259374e-08 -4.2385443e-07 -410.02617 0 1201700 -410.02617 -410.02617 -9.6867115e-08 -8.5232325e-08 -1.1638115e-07 -8.8987869e-08 -410.02617 0 1201734 -410.02617 -410.02617 4.5959574e-09 -1.0868743e-09 3.7885433e-09 1.1086203e-08 -410.02617 0 Loop time of 0.732086 on 1 procs for 797 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.02244518 -410.026167123 -410.026167123 Force two-norm initial, final = 0.848716 1.51281e-11 Force max component initial, final = 0.783801 9.48946e-12 Final line search alpha, max atom move = 1 9.48946e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56613 | 0.56613 | 0.56613 | 0.0 | 77.33 Neigh | 0.03418 | 0.03418 | 0.03418 | 0.0 | 4.67 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 2.80 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.11 Other | | 0.1103 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201734 -409.95297 -409.95297 254.60264 -182.05567 81.241052 864.62253 -409.95297 0 1201800 -409.95619 -409.95619 7.2551452 10.994353 -7.7735516 18.544634 -409.95619 0 1201900 -409.95622 -409.95622 -2.3626291 -8.0283023 0.17947044 0.76094468 -409.95622 0 1202000 -409.95622 -409.95622 -0.45814771 -1.1207292 1.0036513 -1.2573652 -409.95622 0 1202100 -409.95622 -409.95622 -0.37166116 0.0050888213 -0.55188403 -0.56818826 -409.95622 0 1202200 -409.95622 -409.95622 -0.036062085 -0.016662663 -0.16460796 0.073084364 -409.95622 0 1202300 -409.95622 -409.95622 -0.033090984 -0.01447475 -0.019554012 -0.065244191 -409.95622 0 1202400 -409.95622 -409.95622 -0.005228642 -0.0020699053 -0.014158354 0.00054233275 -409.95622 0 1202484 -409.95622 -409.95622 -0.0010454476 -0.0010960575 -0.0012104574 -0.0008298278 -409.95622 0 Loop time of 0.584167 on 1 procs for 750 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.952972978 -409.956224753 -409.956224753 Force two-norm initial, final = 0.793872 1.87278e-06 Force max component initial, final = 0.740385 1.03672e-06 Final line search alpha, max atom move = 1 1.03672e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49353 | 0.49353 | 0.49353 | 0.0 | 84.49 Neigh | 0.019573 | 0.019573 | 0.019573 | 0.0 | 3.35 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 3.00 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.12 Other | | 0.05274 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202484 -409.89375 -409.89375 226.14232 -155.73102 74.071572 760.08641 -409.89375 0 1202500 -409.89592 -409.89592 72.329869 240.80379 -134.37209 110.55791 -409.89592 0 1202600 -409.89625 -409.89625 4.4553144 13.014579 7.8527889 -7.5014245 -409.89625 0 1202700 -409.89626 -409.89626 2.1889216 3.2839206 1.960466 1.322378 -409.89626 0 1202800 -409.89626 -409.89626 0.24438425 0.058749489 0.1364612 0.53794207 -409.89626 0 1202900 -409.89626 -409.89626 0.31220869 0.54960862 0.16158742 0.22543003 -409.89626 0 1203000 -409.89626 -409.89626 0.37608619 1.0137847 -0.24548879 0.35996264 -409.89626 0 1203100 -409.89626 -409.89626 0.014834452 0.01820016 0.010615419 0.015687777 -409.89626 0 1203200 -409.89626 -409.89626 0.01691198 -0.025187496 0.050162966 0.025760471 -409.89626 0 1203300 -409.89626 -409.89626 1.9364286e-05 -2.3302249e-05 6.8305396e-05 1.3089712e-05 -409.89626 0 1203400 -409.89626 -409.89626 4.252481e-08 5.8696374e-08 3.7738964e-08 3.1139091e-08 -409.89626 0 1203500 -409.89626 -409.89626 5.7074103e-09 7.1417051e-09 3.1085244e-08 -2.1104719e-08 -409.89626 0 1203600 -409.89626 -409.89626 3.944422e-10 1.6155509e-10 -2.5968202e-10 1.2814535e-09 -409.89626 0 1203649 -409.89626 -409.89626 1.5426084e-09 1.8122826e-09 -9.6719221e-10 3.7827347e-09 -409.89626 0 Loop time of 0.903315 on 1 procs for 1165 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.893748742 -409.896255829 -409.896255829 Force two-norm initial, final = 0.696996 3.84778e-12 Force max component initial, final = 0.651022 3.23963e-12 Final line search alpha, max atom move = 1 3.23963e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7125 | 0.7125 | 0.7125 | 0.0 | 78.88 Neigh | 0.070651 | 0.070651 | 0.070651 | 0.0 | 7.82 Comm | 0.028779 | 0.028779 | 0.028779 | 0.0 | 3.19 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.13 Other | | 0.08999 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203649 -409.84534 -409.84534 211.18797 -156.81076 73.550219 716.82446 -409.84534 0 1203700 -409.84722 -409.84722 -10.742941 -2.9292673 -12.170343 -17.129214 -409.84722 0 1203800 -409.84726 -409.84726 0.88227499 1.0273661 0.86381927 0.75563963 -409.84726 0 1203900 -409.84726 -409.84726 -0.094047724 -1.3336986 -0.29061644 1.3421719 -409.84726 0 1204000 -409.84726 -409.84726 -0.035514048 -0.037053957 -0.033484341 -0.036003845 -409.84726 0 1204100 -409.84726 -409.84726 -0.0014386385 0.00024109086 -0.0046779973 0.00012099104 -409.84726 0 1204197 -409.84726 -409.84726 1.3511008e-05 1.137427e-05 2.7639917e-05 1.5188378e-06 -409.84726 0 Loop time of 0.448295 on 1 procs for 548 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.845337743 -409.847263062 -409.847263062 Force two-norm initial, final = 0.653561 4.34192e-08 Force max component initial, final = 0.614099 2.36828e-08 Final line search alpha, max atom move = 1 2.36828e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35442 | 0.35442 | 0.35442 | 0.0 | 79.06 Neigh | 0.017178 | 0.017178 | 0.017178 | 0.0 | 3.83 Comm | 0.014643 | 0.014643 | 0.014643 | 0.0 | 3.27 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.13 Other | | 0.06136 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204197 -409.80936 -409.80936 174.01562 -110.9817 62.041829 570.98674 -409.80936 0 1204200 -409.80952 -409.80952 239.69036 189.67821 73.28134 456.11154 -409.80952 0 1204300 -409.81058 -409.81058 -0.4340698 -1.6525223 -0.019159671 0.36947255 -409.81058 0 1204400 -409.81058 -409.81058 -2.6289749 -2.063338 -3.0539134 -2.7696734 -409.81058 0 1204500 -409.81058 -409.81058 -0.69192268 -1.3427819 -0.51593151 -0.2170546 -409.81058 0 1204600 -409.81058 -409.81058 0.43929035 -0.74525434 -0.22469231 2.2878177 -409.81058 0 1204700 -409.81058 -409.81058 -0.16638544 -0.1920574 -0.15346797 -0.15363095 -409.81058 0 1204800 -409.81058 -409.81058 0.00055831403 0.0031515004 -0.016077053 0.014600495 -409.81058 0 1204900 -409.81058 -409.81058 2.1040396e-05 3.427569e-05 3.3323391e-05 -4.4778939e-06 -409.81058 0 1204999 -409.81058 -409.81058 -3.8212651e-10 -2.5789416e-08 5.0117554e-08 -2.5474517e-08 -409.81058 0 Loop time of 0.587404 on 1 procs for 802 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.809358913 -409.810580115 -409.810580115 Force two-norm initial, final = 0.517662 5.42588e-11 Force max component initial, final = 0.489257 4.295e-11 Final line search alpha, max atom move = 1 4.295e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.484 | 0.484 | 0.484 | 0.0 | 82.40 Neigh | 0.01528 | 0.01528 | 0.01528 | 0.0 | 2.60 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 3.57 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.15 Other | | 0.06616 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204999 -409.78582 -409.78582 83.345535 -70.445264 23.933075 296.5488 -409.78582 0 1205000 -409.78584 -409.78584 -98.502526 -133.7309 -98.605911 -63.170764 -409.78584 0 1205100 -409.78621 -409.78621 2.1153198 4.5423738 0.21038391 1.5932017 -409.78621 0 1205200 -409.78621 -409.78621 1.3811442 1.5304669 0.86192481 1.7510408 -409.78621 0 1205300 -409.78621 -409.78621 0.48153077 1.1647785 0.34713342 -0.067319641 -409.78621 0 1205400 -409.78621 -409.78621 -0.06514206 -0.0099670726 -0.042752466 -0.14270664 -409.78621 0 1205500 -409.78621 -409.78621 -0.017820948 -0.012168584 -0.018659129 -0.02263513 -409.78621 0 1205600 -409.78621 -409.78621 0.0081827601 0.0071979763 0.012668491 0.0046818132 -409.78621 0 1205700 -409.78621 -409.78621 -4.6372819e-05 -6.0106032e-05 -9.1721021e-05 1.2708597e-05 -409.78621 0 1205800 -409.78621 -409.78621 8.3865847e-09 1.333856e-08 2.047656e-08 -8.6553659e-09 -409.78621 0 1205900 -409.78621 -409.78621 -5.509278e-09 -6.3487477e-09 -3.2105103e-09 -6.9685761e-09 -409.78621 0 1205906 -409.78621 -409.78621 5.8553867e-09 8.8400838e-10 8.2428837e-09 8.4392679e-09 -409.78621 0 Loop time of 0.651991 on 1 procs for 907 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.785815131 -409.786212092 -409.786212092 Force two-norm initial, final = 0.2735 1.02773e-11 Force max component initial, final = 0.254144 7.23223e-12 Final line search alpha, max atom move = 1 7.23223e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54732 | 0.54732 | 0.54732 | 0.0 | 83.95 Neigh | 0.010545 | 0.010545 | 0.010545 | 0.0 | 1.62 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 3.37 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.14 Other | | 0.07108 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205906 -409.7752 -409.7752 82.635496 72.880117 11.757334 163.26904 -409.7752 0 1206000 -409.77533 -409.77533 2.6860931 2.970442 3.3276734 1.7601639 -409.77533 0 1206100 -409.77533 -409.77533 0.76912717 1.0574423 0.81145917 0.43848002 -409.77533 0 1206200 -409.77533 -409.77533 -0.2318524 -0.65610868 -0.3863734 0.34692489 -409.77533 0 1206300 -409.77533 -409.77533 -0.0020942577 -0.0023992441 -0.014741238 0.010857709 -409.77533 0 1206400 -409.77533 -409.77533 -0.00076525679 -0.0032718114 0.0024146993 -0.0014386582 -409.77533 0 1206500 -409.77533 -409.77533 -0.00078731685 0.0026967 -0.0029961484 -0.0020625022 -409.77533 0 1206600 -409.77533 -409.77533 -0.00012943259 -8.9203162e-05 -8.1762921e-05 -0.00021733168 -409.77533 0 1206700 -409.77533 -409.77533 1.6781004e-07 2.297673e-07 1.9145189e-07 8.2210928e-08 -409.77533 0 1206791 -409.77533 -409.77533 -1.384779e-08 -7.5507277e-09 -1.7583053e-08 -1.6409591e-08 -409.77533 0 Loop time of 0.615127 on 1 procs for 885 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775204464 -409.775334173 -409.775334173 Force two-norm initial, final = 0.159881 2.20351e-11 Force max component initial, final = 0.139934 1.50715e-11 Final line search alpha, max atom move = 1 1.50715e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51076 | 0.51076 | 0.51076 | 0.0 | 83.03 Neigh | 0.013657 | 0.013657 | 0.013657 | 0.0 | 2.22 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 3.42 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.14 Other | | 0.06858 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206791 -409.77755 -409.77755 -25.166142 -30.34516 -4.8312256 -40.322041 -409.77755 0 1206800 -409.77756 -409.77756 -14.860017 -5.840731 -0.79718862 -37.94213 -409.77756 0 1206900 -409.77757 -409.77757 -0.28604119 -1.4155882 -1.9287232 2.4861879 -409.77757 0 1207000 -409.77757 -409.77757 -0.26612828 -0.25389042 -0.27076971 -0.27372471 -409.77757 0 1207100 -409.77757 -409.77757 0.0010205433 0.0017892661 -0.0016434331 0.0029157969 -409.77757 0 1207200 -409.77757 -409.77757 1.0940443e-06 7.9167719e-07 8.5345399e-06 -6.0440841e-06 -409.77757 0 1207300 -409.77757 -409.77757 1.7345309e-09 1.2505739e-07 -6.9081104e-08 -5.0772694e-08 -409.77757 0 1207400 -409.77757 -409.77757 -2.2668244e-09 -3.5043235e-09 -1.6526631e-09 -1.6434867e-09 -409.77757 0 1207461 -409.77757 -409.77757 1.0095276e-09 2.8781226e-09 -2.68782e-09 2.8382803e-09 -409.77757 0 Loop time of 0.472665 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.77754825 -409.777570451 -409.777570451 Force two-norm initial, final = 0.0469121 4.29116e-12 Force max component initial, final = 0.0345617 2.46696e-12 Final line search alpha, max atom move = 1 2.46696e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39785 | 0.39785 | 0.39785 | 0.0 | 84.17 Neigh | 0.0045021 | 0.0045021 | 0.0045021 | 0.0 | 0.95 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 3.41 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.15 Other | | 0.05333 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207461 -409.79331 -409.79331 -76.247101 -5.8168261 -18.68544 -204.23904 -409.79331 0 1207500 -409.7935 -409.7935 0.71247859 -4.2868117 6.6777901 -0.25354257 -409.7935 0 1207600 -409.7935 -409.7935 0.018009898 -0.072854802 0.042586048 0.084298449 -409.7935 0 1207700 -409.7935 -409.7935 0.0026310083 -0.0034354874 0.011263665 6.4847118e-05 -409.7935 0 1207800 -409.7935 -409.7935 0.0027756002 0.0083654797 -0.0061818712 0.0061431922 -409.7935 0 1207900 -409.7935 -409.7935 -1.6982945e-07 -2.0310706e-07 -1.6462674e-07 -1.4175455e-07 -409.7935 0 1207984 -409.7935 -409.7935 -1.8992418e-10 1.7308009e-10 4.9586012e-09 -5.7014538e-09 -409.7935 0 Loop time of 0.360408 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.793313504 -409.793503927 -409.793503927 Force two-norm initial, final = 0.183715 6.72644e-12 Force max component initial, final = 0.175058 4.88687e-12 Final line search alpha, max atom move = 1 4.88687e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29647 | 0.29647 | 0.29647 | 0.0 | 82.26 Neigh | 0.01128 | 0.01128 | 0.01128 | 0.0 | 3.13 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 3.50 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.14 Other | | 0.03942 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207984 -409.82174 -409.82174 -94.48578 88.924953 -31.018485 -341.36381 -409.82174 0 1208000 -409.82221 -409.82221 24.285943 145.49333 -17.043564 -55.591938 -409.82221 0 1208100 -409.82228 -409.82228 -0.63288562 -0.37514773 -0.82845805 -0.69505108 -409.82228 0 1208200 -409.82228 -409.82228 0.58205635 0.50684195 0.29271249 0.9466146 -409.82228 0 1208300 -409.82228 -409.82228 0.27793369 0.38832525 0.32302209 0.12245374 -409.82228 0 1208400 -409.82228 -409.82228 0.012645995 0.0046998399 0.02458978 0.0086483667 -409.82228 0 1208450 -409.82228 -409.82228 0.007601741 0.0086599941 0.0046779731 0.0094672557 -409.82228 0 Loop time of 0.374155 on 1 procs for 466 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.82173992 -409.822278547 -409.822278547 Force two-norm initial, final = 0.316242 1.21988e-05 Force max component initial, final = 0.292569 8.11437e-06 Final line search alpha, max atom move = 1 8.11437e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2981 | 0.2981 | 0.2981 | 0.0 | 79.67 Neigh | 0.020663 | 0.020663 | 0.020663 | 0.0 | 5.52 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 3.60 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.13 Other | | 0.04133 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208450 -409.86188 -409.86188 -131.62231 130.22746 -43.074717 -482.01967 -409.86188 0 1208500 -409.86293 -409.86293 0.19017506 -8.945999 9.6354909 -0.11896675 -409.86293 0 1208600 -409.86297 -409.86297 -0.38044787 -0.96565395 -2.3901502 2.2144606 -409.86297 0 1208700 -409.86297 -409.86297 -0.035306774 -0.006282043 -0.045495927 -0.054142352 -409.86297 0 1208800 -409.86297 -409.86297 -0.00059411378 -0.00077588526 -0.00023270921 -0.00077374686 -409.86297 0 1208900 -409.86297 -409.86297 1.1425312e-08 -3.6085371e-07 -4.0031475e-07 7.9544439e-07 -409.86297 0 1209000 -409.86297 -409.86297 4.6918604e-09 5.2724753e-09 2.6545475e-09 6.1485583e-09 -409.86297 0 1209050 -409.86297 -409.86297 4.3390509e-09 4.8215153e-09 6.4179706e-09 1.7776669e-09 -409.86297 0 Loop time of 0.450853 on 1 procs for 600 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.861884195 -409.862967603 -409.862967603 Force two-norm initial, final = 0.44747 7.84907e-12 Force max component initial, final = 0.413077 5.49941e-12 Final line search alpha, max atom move = 1 5.49941e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36707 | 0.36707 | 0.36707 | 0.0 | 81.42 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 4.44 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 3.43 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.14 Other | | 0.04757 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209050 -409.91296 -409.91296 -164.62562 166.67222 -53.138554 -607.41053 -409.91296 0 1209100 -409.91467 -409.91467 -1.9530003 4.295431 0.40507006 -10.559502 -409.91467 0 1209200 -409.91471 -409.91471 0.29316406 -2.8023068 0.89951696 2.782282 -409.91471 0 1209300 -409.91471 -409.91471 -0.041731373 0.069469695 -0.16533295 -0.029330864 -409.91471 0 1209400 -409.91471 -409.91471 -0.25912184 -0.31426875 -0.57009511 0.10699835 -409.91471 0 1209500 -409.91471 -409.91471 0.00248417 0.010991317 -0.00097319539 -0.0025656118 -409.91471 0 1209600 -409.91471 -409.91471 -0.0014031835 -0.00066377627 -0.0010012098 -0.0025445646 -409.91471 0 1209700 -409.91471 -409.91471 -0.00014551473 -0.00016916139 -0.00010587414 -0.00016150865 -409.91471 0 1209800 -409.91471 -409.91471 4.5530871e-07 -1.4049628e-05 7.669806e-06 7.7457478e-06 -409.91471 0 1209900 -409.91471 -409.91471 -1.7077368e-09 -5.9884619e-09 -3.1320581e-08 3.2185832e-08 -409.91471 0 1209907 -409.91471 -409.91471 -3.8011324e-08 -4.6338283e-08 -3.423883e-08 -3.3456858e-08 -409.91471 0 Loop time of 1.06499 on 1 procs for 857 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912958886 -409.91470629 -409.91470629 Force two-norm initial, final = 0.564501 5.77937e-11 Force max component initial, final = 0.520461 3.96928e-11 Final line search alpha, max atom move = 1 3.96928e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87212 | 0.87212 | 0.87212 | 0.0 | 81.89 Neigh | 0.04215 | 0.04215 | 0.04215 | 0.0 | 3.96 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 3.57 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.08 Other | | 0.1117 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209907 -409.97388 -409.97388 -214.97911 152.9936 -71.78517 -726.14575 -409.97388 0 1210000 -409.9764 -409.9764 4.0336862 4.285985 3.81978 3.9952936 -409.9764 0 1210100 -409.97642 -409.97642 2.0277266 1.9775357 1.979889 2.1257549 -409.97642 0 1210200 -409.97642 -409.97642 0.049854252 0.119491 -0.029523889 0.05959564 -409.97642 0 1210300 -409.97642 -409.97642 0.014395494 0.025212279 0.027527196 -0.0095529918 -409.97642 0 1210400 -409.97642 -409.97642 1.9736019e-06 1.7333082e-06 2.2979327e-06 1.8895647e-06 -409.97642 0 1210500 -409.97642 -409.97642 -2.4245093e-10 -6.9752795e-10 -4.5504866e-10 4.2522382e-10 -409.97642 0 1210600 -409.97642 -409.97642 3.3099653e-10 1.9353867e-09 7.0254993e-09 -7.9678964e-09 -409.97642 0 1210700 -409.97642 -409.97642 1.2557801e-09 1.4985821e-09 1.4938591e-09 7.7489919e-10 -409.97642 0 1210702 -409.97642 -409.97642 -2.6350804e-09 -4.6093262e-09 1.4263835e-09 -4.7222985e-09 -409.97642 0 Loop time of 0.700369 on 1 procs for 795 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973878399 -409.976422877 -409.976422877 Force two-norm initial, final = 0.666927 5.93741e-12 Force max component initial, final = 0.622092 4.04604e-12 Final line search alpha, max atom move = 1 4.04604e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53998 | 0.53998 | 0.53998 | 0.0 | 77.10 Neigh | 0.031404 | 0.031404 | 0.031404 | 0.0 | 4.48 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 3.04 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.12 Other | | 0.1067 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210702 -410.04413 -410.04413 -286.26586 134.93287 -79.298219 -914.43223 -410.04413 0 1210800 -410.04777 -410.04777 2.4813117 -1.1933093 17.964139 -9.3268947 -410.04777 0 1210900 -410.04778 -410.04778 -0.016065075 0.66847223 -0.88062805 0.16396059 -410.04778 0 1211000 -410.04779 -410.04779 1.0222196 0.42705381 1.0799341 1.5596708 -410.04779 0 1211100 -410.04779 -410.04779 -0.13600604 -0.19578416 -0.10546314 -0.10677081 -410.04779 0 1211200 -410.04779 -410.04779 -0.00023976608 -0.00019646889 -0.0009514792 0.00042864985 -410.04779 0 1211300 -410.04779 -410.04779 -2.3504415e-05 -2.0573213e-05 -3.8693166e-05 -1.1246866e-05 -410.04779 0 1211358 -410.04779 -410.04779 -2.2524844e-05 -3.2301909e-05 -3.7342889e-06 -3.1538334e-05 -410.04779 0 Loop time of 0.585922 on 1 procs for 656 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044133125 -410.047785361 -410.047785361 Force two-norm initial, final = 0.825312 3.91979e-08 Force max component initial, final = 0.783228 2.76548e-08 Final line search alpha, max atom move = 1 2.76548e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46407 | 0.46407 | 0.46407 | 0.0 | 79.20 Neigh | 0.036755 | 0.036755 | 0.036755 | 0.0 | 6.27 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 3.07 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.14 Other | | 0.0662 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211358 -410.12147 -410.12147 -277.17825 185.88236 -66.609394 -950.80772 -410.12147 0 1211400 -410.12529 -410.12529 3.9322917 -13.35572 21.631782 3.520813 -410.12529 0 1211500 -410.12551 -410.12551 1.6209832 2.0664301 2.2894837 0.50703591 -410.12551 0 1211600 -410.12551 -410.12551 1.6929293 1.0516817 1.0149305 3.0121756 -410.12551 0 1211700 -410.12551 -410.12551 0.34248049 0.74205922 -0.14761879 0.43300105 -410.12551 0 1211800 -410.12551 -410.12551 -0.0063506796 -0.031859089 -0.057498237 0.070305288 -410.12551 0 1211900 -410.12551 -410.12551 0.022879602 0.023026039 0.024348218 0.02126455 -410.12551 0 1212000 -410.12551 -410.12551 -4.9329469e-05 -0.00038162304 0.0013963684 -0.0011627338 -410.12551 0 1212100 -410.12551 -410.12551 -4.0341524e-09 -9.4050752e-05 9.1138927e-05 2.8997221e-06 -410.12551 0 1212200 -410.12551 -410.12551 2.258488e-08 5.440079e-09 3.4642935e-08 2.7671627e-08 -410.12551 0 1212300 -410.12551 -410.12551 9.0527891e-10 1.7358753e-09 2.6908228e-10 7.1087912e-10 -410.12551 0 1212400 -410.12551 -410.12551 -2.2261262e-09 -2.8917287e-09 -5.3453729e-09 1.558723e-09 -410.12551 0 1212420 -410.12551 -410.12551 -3.3120254e-09 -5.9947142e-09 -8.2047521e-10 -3.1208867e-09 -410.12551 0 Loop time of 0.866267 on 1 procs for 1062 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1214689 -410.125508101 -410.125508101 Force two-norm initial, final = 0.86385 5.98771e-12 Force max component initial, final = 0.814163 5.13067e-12 Final line search alpha, max atom move = 1 5.13067e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72213 | 0.72213 | 0.72213 | 0.0 | 83.36 Neigh | 0.031056 | 0.031056 | 0.031056 | 0.0 | 3.59 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 3.14 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.13 Other | | 0.08457 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212420 -410.201 -410.201 -191.75428 255.16572 -1.5123948 -828.91617 -410.201 0 1212500 -410.20444 -410.20444 -34.955095 -48.323147 -69.094854 12.552714 -410.20444 0 1212600 -410.20454 -410.20454 -0.34406709 7.9099615 -7.4415465 -1.5006163 -410.20454 0 1212700 -410.20454 -410.20454 -0.12018093 0.88112942 -0.69109606 -0.55057616 -410.20454 0 1212800 -410.20454 -410.20454 0.0014384873 -0.019611845 0.04622663 -0.022299322 -410.20454 0 1212900 -410.20454 -410.20454 0.00052172512 0.00049844618 0.00052851194 0.00053821725 -410.20454 0 1213000 -410.20454 -410.20454 4.5250083e-06 -5.6834133e-06 -4.4418079e-05 6.3676517e-05 -410.20454 0 1213100 -410.20454 -410.20454 6.3923082e-06 6.2478455e-06 7.6478587e-06 5.2812203e-06 -410.20454 0 1213200 -410.20454 -410.20454 -3.2643116e-08 1.4825234e-07 2.6449039e-07 -5.1067207e-07 -410.20454 0 1213275 -410.20454 -410.20454 6.1681576e-09 -4.0557124e-09 1.9104592e-08 3.4555934e-09 -410.20454 0 Loop time of 0.884122 on 1 procs for 855 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201004763 -410.204538915 -410.204538915 Force two-norm initial, final = 0.775058 1.84337e-11 Force max component initial, final = 0.709602 1.6352e-11 Final line search alpha, max atom move = 1 1.6352e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7166 | 0.7166 | 0.7166 | 0.0 | 81.05 Neigh | 0.047332 | 0.047332 | 0.047332 | 0.0 | 5.35 Comm | 0.031865 | 0.031865 | 0.031865 | 0.0 | 3.60 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.10 Other | | 0.08728 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213275 -410.27598 -410.27598 -194.17136 207.63535 -14.638205 -775.51123 -410.27598 0 1213300 -410.2788 -410.2788 -9.3469447 -3.3644176 -35.287896 10.61148 -410.2788 0 1213400 -410.27907 -410.27907 0.13982821 3.5184303 -0.99084352 -2.1081022 -410.27907 0 1213500 -410.27907 -410.27907 -0.40208826 1.1292774 -0.54019221 -1.79535 -410.27907 0 1213600 -410.27907 -410.27907 0.45398871 0.81210978 0.25720384 0.29265251 -410.27907 0 1213700 -410.27907 -410.27907 0.00027596936 0.0019510814 -0.0024966074 0.001373434 -410.27907 0 1213800 -410.27907 -410.27907 8.396845e-06 2.9684301e-06 5.4569643e-06 1.6765141e-05 -410.27907 0 1213900 -410.27907 -410.27907 -1.4075122e-08 -3.470771e-07 -1.1905034e-07 4.2390207e-07 -410.27907 0 1213974 -410.27907 -410.27907 1.5948429e-09 -5.4179532e-10 -1.7276537e-10 5.4990895e-09 -410.27907 0 Loop time of 0.616894 on 1 procs for 699 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275984521 -410.2790711 -410.2790711 Force two-norm initial, final = 0.718883 7.85399e-12 Force max component initial, final = 0.663746 4.70758e-12 Final line search alpha, max atom move = 1 4.70758e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50395 | 0.50395 | 0.50395 | 0.0 | 81.69 Neigh | 0.033854 | 0.033854 | 0.033854 | 0.0 | 5.49 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 2.96 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.12 Other | | 0.05994 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213974 -410.33974 -410.33974 -140.99536 165.82204 -22.563322 -566.2448 -410.33974 0 1214000 -410.34155 -410.34155 -110.64473 -143.73172 -223.67234 35.469873 -410.34155 0 1214100 -410.3418 -410.3418 22.155369 1.4095931 27.738845 37.31767 -410.3418 0 1214200 -410.34181 -410.34181 -3.7367449 -6.8527957 -3.4836917 -0.87374721 -410.34181 0 1214300 -410.34181 -410.34181 -0.21287567 -0.83547562 -0.10670455 0.30355315 -410.34181 0 1214400 -410.34181 -410.34181 -0.092954603 -0.091860926 -0.11358859 -0.073414298 -410.34181 0 1214500 -410.34181 -410.34181 -0.1259726 -0.10738009 -0.11708034 -0.15345735 -410.34181 0 1214600 -410.34181 -410.34181 0.0023738944 0.0059504065 0.0059655463 -0.0047942695 -410.34181 0 1214700 -410.34181 -410.34181 0.00012270885 -0.0038182503 0.002667151 0.0015192259 -410.34181 0 1214800 -410.34181 -410.34181 -2.6272976e-05 -2.6762657e-05 -2.6655068e-05 -2.5401204e-05 -410.34181 0 1214900 -410.34181 -410.34181 2.4091661e-09 1.0411579e-08 -7.920295e-09 4.7362147e-09 -410.34181 0 1214986 -410.34181 -410.34181 -9.2011062e-10 4.1131972e-10 1.0659099e-10 -3.2782426e-09 -410.34181 0 Loop time of 0.838347 on 1 procs for 1012 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339744067 -410.341811114 -410.341811114 Force two-norm initial, final = 0.535186 4.73367e-12 Force max component initial, final = 0.484551 2.80577e-12 Final line search alpha, max atom move = 1 2.80577e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69314 | 0.69314 | 0.69314 | 0.0 | 82.68 Neigh | 0.036392 | 0.036392 | 0.036392 | 0.0 | 4.34 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 3.17 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.13 Other | | 0.08101 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214986 -410.38595 -410.38595 -84.878949 105.27448 10.951522 -370.86285 -410.38595 0 1215000 -410.38683 -410.38683 -1.772063 42.302738 29.566571 -77.185498 -410.38683 0 1215100 -410.38697 -410.38697 -1.8734402 -2.7836065 -0.760257 -2.076457 -410.38697 0 1215200 -410.38698 -410.38698 -2.1073666 -3.4528826 -0.51949733 -2.34972 -410.38698 0 1215300 -410.38698 -410.38698 -0.0076798549 -0.025925187 0.0038572822 -0.00097165999 -410.38698 0 1215365 -410.38698 -410.38698 0.0031449444 0.0035118245 0.0030693814 0.0028536272 -410.38698 0 Loop time of 0.278165 on 1 procs for 379 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385952025 -410.38697679 -410.38697679 Force two-norm initial, final = 0.353328 4.75744e-06 Force max component initial, final = 0.317306 3.00404e-06 Final line search alpha, max atom move = 1 3.00404e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22393 | 0.22393 | 0.22393 | 0.0 | 80.50 Neigh | 0.013927 | 0.013927 | 0.013927 | 0.0 | 5.01 Comm | 0.0099096 | 0.0099096 | 0.0099096 | 0.0 | 3.56 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.14 Other | | 0.02995 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215365 -410.40928 -410.40928 -25.029271 22.552011 49.44352 -147.08334 -410.40928 0 1215400 -410.40947 -410.40947 -14.093715 -24.839322 -23.338739 5.8969163 -410.40947 0 1215500 -410.40948 -410.40948 -0.27247896 0.64824424 1.6472068 -3.1128879 -410.40948 0 1215600 -410.40948 -410.40948 0.24228177 -0.076091132 0.69255579 0.11038066 -410.40948 0 1215700 -410.40948 -410.40948 -0.040392827 -0.36008018 -0.10182386 0.34072556 -410.40948 0 1215800 -410.40948 -410.40948 -0.017756113 -0.012138821 -0.030380025 -0.010749492 -410.40948 0 1215859 -410.40948 -410.40948 8.7371557e-05 -9.9905226e-05 0.00016521154 0.00019680835 -410.40948 0 Loop time of 0.619682 on 1 procs for 494 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409284078 -410.409483779 -410.409483779 Force two-norm initial, final = 0.147263 2.36811e-07 Force max component initial, final = 0.125833 1.68384e-07 Final line search alpha, max atom move = 1 1.68384e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51761 | 0.51761 | 0.51761 | 0.0 | 83.53 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 3.08 Comm | 0.027991 | 0.027991 | 0.027991 | 0.0 | 4.52 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.05437 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215859 -410.40729 -410.40729 -17.234705 -121.64 59.717838 10.21805 -410.40729 0 1215900 -410.40732 -410.40732 0.6741387 0.68988496 1.346838 -0.014306874 -410.40732 0 1216000 -410.40732 -410.40732 0.16519691 -0.30401276 0.74850904 0.051094447 -410.40732 0 1216100 -410.40732 -410.40732 0.089510043 0.1306379 0.025912129 0.1119801 -410.40732 0 1216200 -410.40732 -410.40732 0.057496307 -0.15130051 0.30875774 0.015031693 -410.40732 0 1216214 -410.40732 -410.40732 0.027280882 0.024626367 0.030343264 0.026873014 -410.40732 0 Loop time of 0.244903 on 1 procs for 355 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407293115 -410.40732044 -410.40732044 Force two-norm initial, final = 0.117617 6.58842e-05 Force max component initial, final = 0.104063 2.59567e-05 Final line search alpha, max atom move = 1 2.59567e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20528 | 0.20528 | 0.20528 | 0.0 | 83.82 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 1.53 Comm | 0.0083604 | 0.0083604 | 0.0083604 | 0.0 | 3.41 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.15 Other | | 0.02706 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216214 -410.38224 -410.38224 -5.654769 -215.10102 37.918668 160.21804 -410.38224 0 1216300 -410.38251 -410.38251 1.8876897 3.5292956 0.4724933 1.6612801 -410.38251 0 1216400 -410.38251 -410.38251 0.73057584 1.2910751 0.15174382 0.74890862 -410.38251 0 1216500 -410.38251 -410.38251 0.48091537 0.82224104 0.061944439 0.55856064 -410.38251 0 1216600 -410.38251 -410.38251 0.030272756 -0.1623287 0.35462365 -0.10147668 -410.38251 0 1216700 -410.38251 -410.38251 -0.12866266 -0.10570627 -0.24354886 -0.036732843 -410.38251 0 1216800 -410.38251 -410.38251 0.10063548 0.066879802 0.046180236 0.1888464 -410.38251 0 1216900 -410.38251 -410.38251 0.021582387 0.015217367 -0.054911542 0.10444134 -410.38251 0 1216992 -410.38251 -410.38251 -0.00029091828 0.0013793098 0.0083851139 -0.010637179 -410.38251 0 Loop time of 0.895056 on 1 procs for 778 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382244537 -410.382512122 -410.382512122 Force two-norm initial, final = 0.241367 1.18325e-05 Force max component initial, final = 0.184017 9.09924e-06 Final line search alpha, max atom move = 1 9.09924e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73013 | 0.73013 | 0.73013 | 0.0 | 81.57 Neigh | 0.0098646 | 0.0098646 | 0.0098646 | 0.0 | 1.10 Comm | 0.035672 | 0.035672 | 0.035672 | 0.0 | 3.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.1184 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216992 -410.33787 -410.33787 35.678799 -251.51177 3.6450034 354.90317 -410.33787 0 1217000 -410.33856 -410.33856 -25.517408 -58.41915 5.501676 -23.634751 -410.33856 0 1217100 -410.3388 -410.3388 0.98287165 5.1350323 5.567721 -7.7541383 -410.3388 0 1217200 -410.3388 -410.3388 0.482636 1.7431916 -0.7332385 0.43795495 -410.3388 0 1217300 -410.3388 -410.3388 1.1024685 2.8533586 1.02587 -0.57182321 -410.3388 0 1217400 -410.3388 -410.3388 0.024958707 -0.08496311 0.11166282 0.048176409 -410.3388 0 1217500 -410.3388 -410.3388 0.003627768 -0.0078172359 0.025901672 -0.0072011322 -410.3388 0 1217600 -410.3388 -410.3388 0.00056842815 0.0007414876 8.1746506e-05 0.00088205036 -410.3388 0 1217614 -410.3388 -410.3388 0.0010363578 0.00063918436 0.00175151 0.00071837905 -410.3388 0 Loop time of 0.439154 on 1 procs for 622 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337865916 -410.338800125 -410.338800125 Force two-norm initial, final = 0.392443 1.72631e-06 Force max component initial, final = 0.303619 1.49842e-06 Final line search alpha, max atom move = 1 1.49842e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36808 | 0.36808 | 0.36808 | 0.0 | 83.81 Neigh | 0.012516 | 0.012516 | 0.012516 | 0.0 | 2.85 Comm | 0.014239 | 0.014239 | 0.014239 | 0.0 | 3.24 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.13 Other | | 0.04365 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217614 -410.28058 -410.28058 157.57656 -274.02229 140.16744 606.58454 -410.28058 0 1217700 -410.28248 -410.28248 -9.3744045 -44.547216 6.0486348 10.375367 -410.28248 0 1217800 -410.28249 -410.28249 1.9264169 0.94620135 1.1007351 3.7323142 -410.28249 0 1217900 -410.28249 -410.28249 -1.2232795 -1.6846959 -1.760105 -0.22503771 -410.28249 0 1218000 -410.28249 -410.28249 0.080974879 0.280198 -0.23109117 0.1938178 -410.28249 0 1218100 -410.28249 -410.28249 0.015988175 -0.022650282 0.089689813 -0.019075005 -410.28249 0 1218200 -410.28249 -410.28249 -8.3807659e-05 -0.0010853314 0.015323709 -0.014489801 -410.28249 0 1218284 -410.28249 -410.28249 0.00013482462 -0.0046804092 0.0032245715 0.0018603116 -410.28249 0 Loop time of 0.548408 on 1 procs for 670 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.280578932 -410.282486792 -410.282486792 Force two-norm initial, final = 0.608025 1.05562e-05 Force max component initial, final = 0.518961 4.00589e-06 Final line search alpha, max atom move = 1 4.00589e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46892 | 0.46892 | 0.46892 | 0.0 | 85.51 Neigh | 0.015912 | 0.015912 | 0.015912 | 0.0 | 2.90 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 2.82 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.12 Other | | 0.04736 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218284 -410.21702 -410.21702 199.60901 -283.62535 161.77841 720.67396 -410.21702 0 1218300 -410.21918 -410.21918 66.643544 -70.6639 161.1395 109.45503 -410.21918 0 1218400 -410.21949 -410.21949 -0.34213478 -5.7110021 1.7933852 2.8912126 -410.21949 0 1218500 -410.2195 -410.2195 -0.75588109 0.35305862 -2.1863001 -0.43440182 -410.2195 0 1218600 -410.2195 -410.2195 -0.45126086 -0.81697034 0.30910845 -0.84592068 -410.2195 0 1218700 -410.2195 -410.2195 -0.036931369 -0.25002952 0.12392439 0.015311021 -410.2195 0 1218800 -410.2195 -410.2195 -0.0058145099 -0.037193601 0.02723227 -0.0074821984 -410.2195 0 1218900 -410.2195 -410.2195 -0.00012816133 -0.00012290132 -0.00012474166 -0.000136841 -410.2195 0 1219000 -410.2195 -410.2195 -7.7519072e-07 -8.4382041e-06 -8.7629383e-06 1.487557e-05 -410.2195 0 1219100 -410.2195 -410.2195 -7.9511257e-09 7.0849651e-09 1.1921777e-08 -4.286012e-08 -410.2195 0 1219128 -410.2195 -410.2195 -3.7924796e-09 -3.0483128e-09 -1.4557528e-09 -6.8733732e-09 -410.2195 0 Loop time of 0.557686 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21702473 -410.219502116 -410.219502116 Force two-norm initial, final = 0.705785 8.54538e-12 Force max component initial, final = 0.61665 5.8803e-12 Final line search alpha, max atom move = 1 5.8803e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45557 | 0.45557 | 0.45557 | 0.0 | 81.69 Neigh | 0.024018 | 0.024018 | 0.024018 | 0.0 | 4.31 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 3.50 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.14 Other | | 0.05761 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219128 -410.15322 -410.15322 202.28144 -275.17067 145.84247 736.17253 -410.15322 0 1219200 -410.15572 -410.15572 -6.8179587 -9.4206569 -7.9243181 -3.1089013 -410.15572 0 1219300 -410.15573 -410.15573 -0.92049042 -1.2840587 -1.5620101 0.084597563 -410.15573 0 1219400 -410.15574 -410.15574 -0.13389194 -0.10007968 -0.2185224 -0.083073728 -410.15574 0 1219500 -410.15574 -410.15574 0.00027264457 -0.001797484 0.0028058987 -0.00019048098 -410.15574 0 1219600 -410.15574 -410.15574 -1.1005882e-07 1.1926656e-08 -3.0693459e-07 -3.5168523e-08 -410.15574 0 1219645 -410.15574 -410.15574 3.6520992e-09 1.2745741e-08 -1.3535229e-08 1.1745785e-08 -410.15574 0 Loop time of 0.674034 on 1 procs for 517 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.153223619 -410.155735019 -410.155735019 Force two-norm initial, final = 0.713019 2.00716e-11 Force max component initial, final = 0.630018 1.15845e-11 Final line search alpha, max atom move = 1 1.15845e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58856 | 0.58856 | 0.58856 | 0.0 | 87.32 Neigh | 0.014709 | 0.014709 | 0.014709 | 0.0 | 2.18 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 1.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.08 Other | | 0.05702 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219645 -410.09366 -410.09366 192.52741 -248.10232 130.23206 695.45248 -410.09366 0 1219700 -410.09579 -410.09579 -18.016993 -8.8006859 -14.379196 -30.871096 -410.09579 0 1219800 -410.09586 -410.09586 0.6615821 5.1718987 -1.7644384 -1.422714 -410.09586 0 1219900 -410.09586 -410.09586 2.439268 2.7824653 1.8537441 2.6815947 -410.09586 0 1220000 -410.09586 -410.09586 -0.0035627586 -0.0034299364 -0.0035111923 -0.0037471472 -410.09586 0 1220022 -410.09586 -410.09586 -1.7380708e-06 -1.2890594e-05 7.3536545e-06 3.2272707e-07 -410.09586 0 Loop time of 0.430395 on 1 procs for 377 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.093661484 -410.095860955 -410.095860955 Force two-norm initial, final = 0.668764 2.90869e-07 Force max component initial, final = 0.595275 5.53668e-08 Final line search alpha, max atom move = 1 5.53668e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3463 | 0.3463 | 0.3463 | 0.0 | 80.46 Neigh | 0.037451 | 0.037451 | 0.037451 | 0.0 | 8.70 Comm | 0.011589 | 0.011589 | 0.011589 | 0.0 | 2.69 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.11 Other | | 0.03453 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220022 -410.04248 -410.04248 212.78665 -126.09652 127.72042 636.73605 -410.04248 0 1220100 -410.04426 -410.04426 -3.1718448 5.3084732 -16.248648 1.4246402 -410.04426 0 1220200 -410.0443 -410.0443 -3.543668 -1.0820699 -5.0999789 -4.4489553 -410.0443 0 1220300 -410.0443 -410.0443 0.16139369 -0.91280979 1.0207689 0.37622194 -410.0443 0 1220400 -410.0443 -410.0443 0.10170636 0.19120548 0.23543157 -0.12151798 -410.0443 0 1220500 -410.0443 -410.0443 -7.4025354e-06 0.00014689622 -0.0002628783 9.3774473e-05 -410.0443 0 1220600 -410.0443 -410.0443 -1.1940815e-07 -7.0048069e-07 1.2027168e-06 -8.6046057e-07 -410.0443 0 1220700 -410.0443 -410.0443 1.7427119e-08 2.7519769e-08 2.2285928e-08 2.4756609e-09 -410.0443 0 1220736 -410.0443 -410.0443 3.1947214e-09 8.1838646e-09 2.8332003e-09 -1.4329008e-09 -410.0443 0 Loop time of 0.598245 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.042484117 -410.044298217 -410.044298217 Force two-norm initial, final = 0.591496 7.75773e-12 Force max component initial, final = 0.54511 7.00837e-12 Final line search alpha, max atom move = 1 7.00837e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47515 | 0.47515 | 0.47515 | 0.0 | 79.42 Neigh | 0.033928 | 0.033928 | 0.033928 | 0.0 | 5.67 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 3.59 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.15 Other | | 0.06664 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220736 -410.00181 -410.00181 134.78154 -172.47468 84.656414 492.16288 -410.00181 0 1220800 -410.00288 -410.00288 0.010003781 -1.7038313 5.889657 -4.1558144 -410.00288 0 1220900 -410.0029 -410.0029 -0.33498544 -0.78212833 0.060209106 -0.2830371 -410.0029 0 1221000 -410.0029 -410.0029 -0.038559058 0.10934978 -0.12906166 -0.095965298 -410.0029 0 1221100 -410.0029 -410.0029 0.0021890695 0.0024465309 0.0018139388 0.0023067388 -410.0029 0 1221200 -410.0029 -410.0029 7.3991709e-08 6.9812699e-08 8.5269311e-08 6.6893117e-08 -410.0029 0 1221300 -410.0029 -410.0029 7.5098041e-09 1.1675137e-08 3.1699588e-09 7.6843167e-09 -410.0029 0 1221387 -410.0029 -410.0029 -4.6465016e-09 -1.59655e-09 -8.0818377e-09 -4.261117e-09 -410.0029 0 Loop time of 0.56433 on 1 procs for 651 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001811978 -410.002896224 -410.002896224 Force two-norm initial, final = 0.470868 8.12307e-12 Force max component initial, final = 0.42142 6.92077e-12 Final line search alpha, max atom move = 1 6.92077e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45557 | 0.45557 | 0.45557 | 0.0 | 80.73 Neigh | 0.017375 | 0.017375 | 0.017375 | 0.0 | 3.08 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 3.29 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.13 Other | | 0.07196 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221387 -409.97182 -409.97182 99.781812 -118.26151 59.440576 358.16637 -409.97182 0 1221400 -409.9723 -409.9723 27.374513 39.076865 38.350979 4.6956935 -409.9723 0 1221500 -409.9724 -409.9724 -1.2560677 -5.1692409 0.67981214 0.72122561 -409.9724 0 1221600 -409.9724 -409.9724 -0.24359692 1.2801666 -0.4155312 -1.5954262 -409.9724 0 1221700 -409.9724 -409.9724 0.51910647 0.79977269 0.33802166 0.41952508 -409.9724 0 1221800 -409.9724 -409.9724 -0.0013181877 -0.0026434893 0.011345575 -0.012656648 -409.9724 0 1221900 -409.9724 -409.9724 -0.00020242176 -0.00025458354 0.00041397171 -0.00076665343 -409.9724 0 1222000 -409.9724 -409.9724 -1.029104e-05 -1.271507e-05 -2.6011975e-06 -1.5556853e-05 -409.9724 0 1222050 -409.9724 -409.9724 -1.4407558e-06 -1.7930733e-06 -1.1596327e-06 -1.3695616e-06 -409.9724 0 Loop time of 0.575521 on 1 procs for 663 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.971822603 -409.972396713 -409.972396713 Force two-norm initial, final = 0.340359 2.34851e-09 Force max component initial, final = 0.306723 1.53582e-09 Final line search alpha, max atom move = 1 1.53582e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47616 | 0.47616 | 0.47616 | 0.0 | 82.73 Neigh | 0.017729 | 0.017729 | 0.017729 | 0.0 | 3.08 Comm | 0.018832 | 0.018832 | 0.018832 | 0.0 | 3.27 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.14 Other | | 0.06187 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222050 -409.95379 -409.95379 82.570166 -12.351536 34.559834 225.5022 -409.95379 0 1222100 -409.95401 -409.95401 9.0057554 18.493504 11.909373 -3.3856108 -409.95401 0 1222200 -409.95402 -409.95402 2.0373585 0.045933911 2.3001821 3.7659595 -409.95402 0 1222300 -409.95402 -409.95402 0.61454713 -0.57926985 0.4900709 1.9328403 -409.95402 0 1222400 -409.95402 -409.95402 0.46245202 0.037168157 0.11222787 1.23796 -409.95402 0 1222500 -409.95402 -409.95402 0.0011066348 -0.0043174343 0.0019215312 0.0057158074 -409.95402 0 1222600 -409.95402 -409.95402 -3.9890721e-05 -2.5364047e-05 -6.7328982e-05 -2.6979134e-05 -409.95402 0 1222700 -409.95402 -409.95402 -7.0915688e-06 -8.7514521e-06 -1.1555644e-05 -9.6761072e-07 -409.95402 0 1222800 -409.95402 -409.95402 2.0193392e-08 -1.7624145e-09 -3.8290397e-09 6.6171629e-08 -409.95402 0 1222873 -409.95402 -409.95402 2.7494797e-09 3.5171004e-09 2.2057239e-09 2.5256146e-09 -409.95402 0 Loop time of 0.638191 on 1 procs for 823 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.953792327 -409.954019238 -409.954019238 Force two-norm initial, final = 0.204306 4.95791e-12 Force max component initial, final = 0.193132 3.01251e-12 Final line search alpha, max atom move = 1 3.01251e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53493 | 0.53493 | 0.53493 | 0.0 | 83.82 Neigh | 0.0055239 | 0.0055239 | 0.0055239 | 0.0 | 0.87 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 3.45 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.14 Other | | 0.07466 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222873 -409.94924 -409.94924 80.7817 46.725951 27.065491 168.55366 -409.94924 0 1222900 -409.94931 -409.94931 5.2833788 8.053632 11.530112 -3.7336077 -409.94931 0 1223000 -409.94932 -409.94932 -1.6096068 -0.15125367 -2.2357534 -2.4418133 -409.94932 0 1223100 -409.94932 -409.94932 -0.48203931 -1.0400218 0.39651265 -0.80260875 -409.94932 0 1223200 -409.94932 -409.94932 -0.17903466 -0.44616123 0.028270576 -0.11921332 -409.94932 0 1223300 -409.94932 -409.94932 -0.027695101 0.0061786393 0.00074804758 -0.09001199 -409.94932 0 1223400 -409.94932 -409.94932 -0.0027320576 0.00055857837 -0.0023591289 -0.0063956222 -409.94932 0 1223500 -409.94932 -409.94932 -0.00013180922 -0.00028553166 0.00015643594 -0.00026633193 -409.94932 0 1223596 -409.94932 -409.94932 8.2115815e-06 1.1926168e-05 1.1448627e-05 1.2599497e-06 -409.94932 0 Loop time of 0.640348 on 1 procs for 723 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.949243809 -409.949319096 -409.949319096 Force two-norm initial, final = 0.154042 1.42836e-08 Force max component initial, final = 0.14437 1.02155e-08 Final line search alpha, max atom move = 1 1.02155e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54504 | 0.54504 | 0.54504 | 0.0 | 85.12 Neigh | 0.0097418 | 0.0097418 | 0.0097418 | 0.0 | 1.52 Comm | 0.019627 | 0.019627 | 0.019627 | 0.0 | 3.07 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.13 Other | | 0.06499 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223596 -409.95772 -409.95772 -17.956755 -29.893011 -2.6508728 -21.326381 -409.95772 0 1223600 -409.95777 -409.95777 -97.627934 -29.529091 -152.28649 -111.06822 -409.95777 0 1223700 -409.9578 -409.9578 -1.2059429 -3.8339359 2.1215559 -1.9054486 -409.9578 0 1223800 -409.95781 -409.95781 -0.67309577 -0.30292457 0.4674736 -2.1838363 -409.95781 0 1223900 -409.95781 -409.95781 0.36701112 0.42926223 0.7118374 -0.040066276 -409.95781 0 1224000 -409.95781 -409.95781 -0.022329713 -0.054707754 -0.055000263 0.042718879 -409.95781 0 1224100 -409.95781 -409.95781 -0.00056690187 -0.0068685601 -0.0033567276 0.0085245821 -409.95781 0 1224122 -409.95781 -409.95781 0.0071118722 0.0079906553 0.0033100989 0.010034862 -409.95781 0 Loop time of 0.476934 on 1 procs for 526 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.957723315 -409.957808074 -409.957808074 Force two-norm initial, final = 0.0464081 1.4517e-05 Force max component initial, final = 0.0256057 8.59548e-06 Final line search alpha, max atom move = 1 8.59548e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37071 | 0.37071 | 0.37071 | 0.0 | 77.73 Neigh | 0.0095563 | 0.0095563 | 0.0095563 | 0.0 | 2.00 Comm | 0.037445 | 0.037445 | 0.037445 | 0.0 | 7.85 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.13 Other | | 0.05848 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224122 -409.97957 -409.97957 -81.965487 57.710001 -45.733458 -257.873 -409.97957 0 1224200 -409.97988 -409.97988 -7.5755655 -4.3574463 -10.658645 -7.7106048 -409.97988 0 1224300 -409.97988 -409.97988 0.62941495 0.60098034 -0.23360607 1.5208706 -409.97988 0 1224400 -409.97988 -409.97988 0.89555856 0.63286537 0.86693404 1.1868763 -409.97988 0 1224500 -409.97988 -409.97988 -0.054631265 -0.11264464 0.14768214 -0.1989313 -409.97988 0 1224600 -409.97988 -409.97988 -0.019934106 -0.072218582 0.027683696 -0.015267433 -409.97988 0 1224646 -409.97988 -409.97988 -0.003347811 0.0094272597 -0.0099028539 -0.0095678389 -409.97988 0 Loop time of 0.418588 on 1 procs for 524 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.979571843 -409.979883674 -409.979883674 Force two-norm initial, final = 0.239662 1.54708e-05 Force max component initial, final = 0.220884 8.48185e-06 Final line search alpha, max atom move = 1 8.48185e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34189 | 0.34189 | 0.34189 | 0.0 | 81.68 Neigh | 0.012782 | 0.012782 | 0.012782 | 0.0 | 3.05 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.54 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.14 Other | | 0.04842 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224646 -410.01259 -410.01259 -107.03888 134.20928 -71.539184 -383.78675 -410.01259 0 1224700 -410.01328 -410.01328 1.0993164 -8.8872826 5.2560515 6.9291803 -410.01328 0 1224800 -410.01329 -410.01329 -0.055560113 1.2170908 -1.198419 -0.18535212 -410.01329 0 1224900 -410.01329 -410.01329 -0.10647617 -0.40308493 0.096883763 -0.013227359 -410.01329 0 1225000 -410.01329 -410.01329 -0.0076824978 -0.012345722 -0.0081742775 -0.0025274936 -410.01329 0 1225098 -410.01329 -410.01329 -0.00034017397 -0.00033520599 -0.00039132563 -0.00029399029 -410.01329 0 Loop time of 0.444501 on 1 procs for 452 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012593201 -410.013293884 -410.013293884 Force two-norm initial, final = 0.367995 5.61052e-07 Force max component initial, final = 0.328711 3.35145e-07 Final line search alpha, max atom move = 1 3.35145e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32124 | 0.32124 | 0.32124 | 0.0 | 72.27 Neigh | 0.029878 | 0.029878 | 0.029878 | 0.0 | 6.72 Comm | 0.013012 | 0.013012 | 0.013012 | 0.0 | 2.93 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.07978 | | | 17.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225098 -410.05569 -410.05569 -138.88182 180.87703 -97.667264 -499.85522 -410.05569 0 1225100 -410.05578 -410.05578 -54.568782 -85.660831 -87.790508 9.7449924 -410.05578 0 1225200 -410.05692 -410.05692 -6.6302642 -4.8464242 6.0749296 -21.119298 -410.05692 0 1225300 -410.05692 -410.05692 -1.0591083 -0.55823159 -3.523788 0.90469465 -410.05692 0 1225400 -410.05692 -410.05692 -0.16566792 -0.12265408 -0.22194784 -0.15240185 -410.05692 0 1225500 -410.05692 -410.05692 0.0081506287 0.0070089104 0.010168181 0.0072747947 -410.05692 0 1225600 -410.05692 -410.05692 -6.6695751e-09 1.1387184e-08 -3.2569025e-08 1.1731156e-09 -410.05692 0 1225659 -410.05692 -410.05692 -4.4715823e-09 -3.8954855e-09 -4.5199295e-09 -4.9993319e-09 -410.05692 0 Loop time of 0.474025 on 1 procs for 561 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.05568945 -410.056918854 -410.056918854 Force two-norm initial, final = 0.481714 9.80874e-12 Force max component initial, final = 0.428079 4.28179e-12 Final line search alpha, max atom move = 1 4.28179e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38214 | 0.38214 | 0.38214 | 0.0 | 80.62 Neigh | 0.020338 | 0.020338 | 0.020338 | 0.0 | 4.29 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 3.39 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.14 Other | | 0.05475 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225659 -410.10852 -410.10852 -193.38945 166.16022 -135.61857 -610.71 -410.10852 0 1225700 -410.11027 -410.11027 -0.55493486 5.4897742 2.85577 -10.010349 -410.11027 0 1225800 -410.11033 -410.11033 -0.3197434 -0.36529129 -0.3873148 -0.20662412 -410.11033 0 1225900 -410.11033 -410.11033 -0.44507823 -0.44388844 -1.0535767 0.16223048 -410.11033 0 1226000 -410.11033 -410.11033 -1.0906195 -1.8447007 -1.321393 -0.10576496 -410.11033 0 1226100 -410.11033 -410.11033 -0.0064241905 -0.020337363 -0.0064023253 0.0074671166 -410.11033 0 1226200 -410.11033 -410.11033 -0.00086753671 -0.0011123111 -0.00074890559 -0.00074139344 -410.11033 0 1226300 -410.11033 -410.11033 -9.5001649e-06 9.6439741e-05 -4.6481163e-05 -7.8459073e-05 -410.11033 0 1226400 -410.11033 -410.11033 -2.8996442e-08 -9.564348e-07 -7.2921563e-07 1.5986611e-06 -410.11033 0 1226500 -410.11033 -410.11033 1.5477881e-09 3.4717285e-09 -3.8670085e-09 5.0386444e-09 -410.11033 0 1226523 -410.11033 -410.11033 -5.0887102e-09 -9.3183788e-09 -7.251576e-09 1.3038241e-09 -410.11033 0 Loop time of 0.688688 on 1 procs for 864 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.108517013 -410.110334977 -410.110334977 Force two-norm initial, final = 0.578103 1.03919e-11 Force max component initial, final = 0.522937 7.97647e-12 Final line search alpha, max atom move = 1 7.97647e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56224 | 0.56224 | 0.56224 | 0.0 | 81.64 Neigh | 0.02707 | 0.02707 | 0.02707 | 0.0 | 3.93 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 3.41 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.14 Other | | 0.07473 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226523 -410.168 -410.168 -189.20087 238.47294 -147.4447 -658.63085 -410.168 0 1226600 -410.17052 -410.17052 -0.8069026 -4.6866615 -15.705171 17.971125 -410.17052 0 1226700 -410.17054 -410.17054 2.9718774 1.6266143 4.0403965 3.2486214 -410.17054 0 1226800 -410.17054 -410.17054 -0.0096646309 -0.023727479 -0.035866894 0.030600481 -410.17054 0 1226900 -410.17054 -410.17054 -0.017529851 -0.031574912 -0.025927944 0.004913303 -410.17054 0 1227000 -410.17054 -410.17054 5.6482465e-05 0.00055231191 8.7606977e-05 -0.00047047149 -410.17054 0 1227100 -410.17054 -410.17054 -4.6768168e-05 -6.3430876e-05 -3.3202496e-05 -4.3671132e-05 -410.17054 0 1227200 -410.17054 -410.17054 1.8964301e-09 -1.2559362e-08 -1.2245116e-08 3.0493768e-08 -410.17054 0 1227300 -410.17054 -410.17054 -3.5036446e-08 -4.9827153e-08 -3.4779288e-08 -2.0502898e-08 -410.17054 0 1227360 -410.17054 -410.17054 3.844559e-09 2.0492214e-09 4.6193675e-09 4.865088e-09 -410.17054 0 Loop time of 0.758105 on 1 procs for 837 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.168000469 -410.170544811 -410.170544811 Force two-norm initial, final = 0.638462 1.22941e-11 Force max component initial, final = 0.563872 4.16575e-12 Final line search alpha, max atom move = 1 4.16575e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60252 | 0.60252 | 0.60252 | 0.0 | 79.48 Neigh | 0.040629 | 0.040629 | 0.040629 | 0.0 | 5.36 Comm | 0.023361 | 0.023361 | 0.023361 | 0.0 | 3.08 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.12 Other | | 0.09051 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227360 -410.23156 -410.23156 -221.45182 236.79058 -148.93389 -752.21216 -410.23156 0 1227400 -410.23421 -410.23421 -11.941116 18.607044 -40.237519 -14.192874 -410.23421 0 1227500 -410.23436 -410.23436 -1.2050004 0.16834132 -4.4102046 0.62686201 -410.23436 0 1227600 -410.23436 -410.23436 -1.7200452 -2.112364 -3.1711102 0.12333874 -410.23436 0 1227700 -410.23436 -410.23436 0.010229617 0.080602897 0.036335928 -0.086249974 -410.23436 0 1227800 -410.23436 -410.23436 -4.2285586e-06 -0.00012683522 0.00013245061 -1.8301069e-05 -410.23436 0 1227900 -410.23436 -410.23436 -2.1765645e-08 6.8451837e-09 3.5999683e-08 -1.081418e-07 -410.23436 0 1228000 -410.23436 -410.23436 -1.0251555e-08 2.3723183e-08 -5.2876507e-08 -1.6013407e-09 -410.23436 0 1228100 -410.23436 -410.23436 -1.2960049e-09 -4.3545038e-10 3.7265938e-11 -3.4898303e-09 -410.23436 0 1228200 -410.23436 -410.23436 -7.1574791e-09 -6.8953256e-09 -6.2606695e-09 -8.3164423e-09 -410.23436 0 1228223 -410.23436 -410.23436 6.8714952e-10 9.3396744e-10 -2.4608006e-10 1.3735612e-09 -410.23436 0 Loop time of 0.705361 on 1 procs for 863 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.231555811 -410.234357424 -410.234357424 Force two-norm initial, final = 0.713125 1.90249e-12 Force max component initial, final = 0.643857 1.1759e-12 Final line search alpha, max atom move = 1 1.1759e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56739 | 0.56739 | 0.56739 | 0.0 | 80.44 Neigh | 0.029109 | 0.029109 | 0.029109 | 0.0 | 4.13 Comm | 0.027276 | 0.027276 | 0.027276 | 0.0 | 3.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.14 Other | | 0.08043 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228223 -410.29418 -410.29418 -157.06572 259.9232 -80.447744 -650.67262 -410.29418 0 1228300 -410.29638 -410.29638 27.195037 6.9700084 45.142913 29.472189 -410.29638 0 1228400 -410.29643 -410.29643 -0.76316139 -0.92775986 -0.77390442 -0.58781989 -410.29643 0 1228500 -410.29643 -410.29643 0.076932682 0.44154128 1.3536473 -1.5643905 -410.29643 0 1228600 -410.29643 -410.29643 9.8328759e-06 -0.0040162654 -0.0063121925 0.010357957 -410.29643 0 1228700 -410.29643 -410.29643 -0.0012588782 -0.001361258 -0.0014665095 -0.00094886719 -410.29643 0 1228704 -410.29643 -410.29643 -0.00019874497 0.00030261306 -0.00054299255 -0.00035585542 -410.29643 0 Loop time of 0.423588 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294183524 -410.296434204 -410.296434204 Force two-norm initial, final = 0.628881 1.30413e-06 Force max component initial, final = 0.556828 4.64653e-07 Final line search alpha, max atom move = 1 4.64653e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32729 | 0.32729 | 0.32729 | 0.0 | 77.27 Neigh | 0.033122 | 0.033122 | 0.033122 | 0.0 | 7.82 Comm | 0.015821 | 0.015821 | 0.015821 | 0.0 | 3.74 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.14 Other | | 0.04666 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228704 -410.34818 -410.34818 -106.4949 244.4337 -23.113328 -540.80507 -410.34818 0 1228800 -410.34973 -410.34973 -2.8073354 0.46117108 -3.5901087 -5.2930687 -410.34973 0 1228900 -410.34973 -410.34973 1.1323935 0.27516102 2.6245081 0.4975112 -410.34973 0 1229000 -410.34973 -410.34973 0.60138949 0.15877969 0.84796343 0.79742533 -410.34973 0 1229100 -410.34973 -410.34973 0.0060865817 0.17653697 -0.21647481 0.058197589 -410.34973 0 1229200 -410.34973 -410.34973 -0.13269015 -0.10709611 -0.12763325 -0.1633411 -410.34973 0 1229300 -410.34973 -410.34973 -0.04154671 -0.075822708 -0.02833459 -0.020482833 -410.34973 0 1229400 -410.34973 -410.34973 -0.0028876377 0.0039713132 -0.0026459541 -0.0099882722 -410.34973 0 1229500 -410.34973 -410.34973 -2.1224045e-06 -9.2876076e-06 -1.863274e-05 2.1553134e-05 -410.34973 0 1229598 -410.34973 -410.34973 -2.8872749e-07 -3.211479e-07 -2.898958e-07 -2.5513876e-07 -410.34973 0 Loop time of 0.724985 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348178568 -410.349734233 -410.349734233 Force two-norm initial, final = 0.529551 5.38595e-10 Force max component initial, final = 0.462729 2.74684e-10 Final line search alpha, max atom move = 1 2.74684e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59155 | 0.59155 | 0.59155 | 0.0 | 81.60 Neigh | 0.022558 | 0.022558 | 0.022558 | 0.0 | 3.11 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 3.54 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.15 Other | | 0.08399 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229598 -410.38696 -410.38696 -95.507334 197.86603 -75.590246 -408.79778 -410.38696 0 1229600 -410.38703 -410.38703 -49.817683 -72.617758 -77.967125 1.1318361 -410.38703 0 1229700 -410.3878 -410.3878 9.5182126 -7.4334248 5.4075769 30.580486 -410.3878 0 1229800 -410.38781 -410.38781 -0.81219111 -0.89327473 0.7726349 -2.3159335 -410.38781 0 1229900 -410.38782 -410.38782 -0.9013717 -1.284209 -1.3224164 -0.097489701 -410.38782 0 1230000 -410.38782 -410.38782 0.37488006 0.19700672 0.57738919 0.35024428 -410.38782 0 1230100 -410.38782 -410.38782 0.0384693 0.071177654 -0.1172132 0.16144344 -410.38782 0 1230200 -410.38782 -410.38782 0.0011806914 0.0069912957 -0.0024856044 -0.0009636172 -410.38782 0 1230300 -410.38782 -410.38782 0.00046036596 0.00044056961 0.0006405581 0.00029997016 -410.38782 0 1230400 -410.38782 -410.38782 -4.1352729e-09 3.2413182e-08 1.7434101e-08 -6.2253102e-08 -410.38782 0 1230428 -410.38782 -410.38782 -1.1175256e-08 -7.6645047e-08 -1.3684963e-07 1.7996891e-07 -410.38782 0 Loop time of 0.860337 on 1 procs for 830 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.386957417 -410.387815632 -410.387815632 Force two-norm initial, final = 0.409348 2.06836e-10 Force max component initial, final = 0.34974 1.5399e-10 Final line search alpha, max atom move = 1 1.5399e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68914 | 0.68914 | 0.68914 | 0.0 | 80.10 Neigh | 0.030693 | 0.030693 | 0.030693 | 0.0 | 3.57 Comm | 0.023916 | 0.023916 | 0.023916 | 0.0 | 2.78 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.11 Other | | 0.1155 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230428 -410.40552 -410.40552 12.960439 197.21868 -74.228976 -84.108385 -410.40552 0 1230500 -410.40571 -410.40571 1.7908943 3.5308945 -11.259117 13.100906 -410.40571 0 1230600 -410.40572 -410.40572 -1.1662641 -0.63312363 -4.8917036 2.0260351 -410.40572 0 1230700 -410.40572 -410.40572 -0.64849748 -1.4430583 0.33298162 -0.83541572 -410.40572 0 1230800 -410.40572 -410.40572 -0.027852644 0.40598372 -0.48107113 -0.0084705226 -410.40572 0 1230900 -410.40572 -410.40572 -0.039425414 0.036993656 -0.00022806489 -0.15504183 -410.40572 0 1231000 -410.40572 -410.40572 -0.14426347 -0.046947258 -0.23116442 -0.15467874 -410.40572 0 1231100 -410.40572 -410.40572 -0.037712183 -0.018884079 0.03272129 -0.12697376 -410.40572 0 1231200 -410.40572 -410.40572 0.070888564 0.036967436 0.24307176 -0.067373501 -410.40572 0 1231300 -410.40572 -410.40572 0.0081050075 0.012231332 0.0065593784 0.0055243122 -410.40572 0 1231400 -410.40572 -410.40572 0.0021530796 0.00089191996 0.0026959733 0.0028713454 -410.40572 0 1231471 -410.40572 -410.40572 -0.0012719572 -0.0044089504 4.7726594e-05 0.00054535211 -410.40572 0 Loop time of 0.92848 on 1 procs for 1043 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405517953 -410.405719343 -410.405719343 Force two-norm initial, final = 0.201178 4.77934e-06 Force max component initial, final = 0.168714 3.77113e-06 Final line search alpha, max atom move = 1 3.77113e-06 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79729 | 0.79729 | 0.79729 | 0.0 | 85.87 Neigh | 0.0091619 | 0.0091619 | 0.0091619 | 0.0 | 0.99 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 2.96 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.12 Other | | 0.09323 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231471 -410.40075 -410.40075 32.580507 102.27985 -58.557237 54.018906 -410.40075 0 1231500 -410.40081 -410.40081 -2.7760367 -22.660793 -2.7873968 17.12008 -410.40081 0 1231600 -410.40082 -410.40082 3.0958987 3.1368929 2.5458582 3.6049449 -410.40082 0 1231700 -410.40082 -410.40082 -2.3156654 -0.65098941 -0.9135955 -5.3824113 -410.40082 0 1231800 -410.40082 -410.40082 -0.069255355 -0.090233064 -0.1013524 -0.0161806 -410.40082 0 1231900 -410.40082 -410.40082 -0.0010189046 -0.0015280646 -0.00016534745 -0.0013633017 -410.40082 0 1232000 -410.40082 -410.40082 -2.8653668e-06 -4.3311967e-06 -1.2509352e-06 -3.0139686e-06 -410.40082 0 1232100 -410.40082 -410.40082 9.1627491e-09 -2.0764337e-09 1.674505e-08 1.2819631e-08 -410.40082 0 1232172 -410.40082 -410.40082 1.7180394e-09 2.9785235e-10 3.7035096e-09 1.1527564e-09 -410.40082 0 Loop time of 0.559544 on 1 procs for 701 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400754045 -410.400819419 -410.400819419 Force two-norm initial, final = 0.113738 4.85136e-12 Force max component initial, final = 0.0874973 3.16851e-12 Final line search alpha, max atom move = 1 3.16851e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46147 | 0.46147 | 0.46147 | 0.0 | 82.47 Neigh | 0.011491 | 0.011491 | 0.011491 | 0.0 | 2.05 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 3.50 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.15 Other | | 0.06602 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232172 -410.37139 -410.37139 52.226231 -39.389452 -46.748664 242.81681 -410.37139 0 1232200 -410.37187 -410.37187 -9.4690449 14.471174 21.382828 -64.261137 -410.37187 0 1232300 -410.37192 -410.37192 -0.32066225 1.6200415 1.9614323 -4.5434606 -410.37192 0 1232400 -410.37192 -410.37192 -1.7171056 -2.0948274 -0.66048244 -2.3960071 -410.37192 0 1232500 -410.37192 -410.37192 -0.92013099 0.28047939 -1.4711746 -1.5696977 -410.37192 0 1232600 -410.37192 -410.37192 -0.36552431 -0.55671915 -0.41044983 -0.12940395 -410.37192 0 1232700 -410.37192 -410.37192 -0.0030412827 0.0059395583 -0.038288157 0.023224751 -410.37192 0 1232800 -410.37192 -410.37192 0.0032268537 0.00074823022 0.0051013887 0.0038309421 -410.37192 0 1232900 -410.37192 -410.37192 0.0022310024 0.0021867841 0.0023360966 0.0021701264 -410.37192 0 1233000 -410.37192 -410.37192 -9.1781187e-09 -4.0568474e-09 -9.3100439e-09 -1.4167465e-08 -410.37192 0 1233100 -410.37192 -410.37192 -2.0698692e-10 1.0989189e-09 -9.4278556e-10 -7.770941e-10 -410.37192 0 1233200 -410.37192 -410.37192 -6.3110146e-10 -2.755509e-10 -1.9424413e-09 3.2468777e-10 -410.37192 0 1233204 -410.37192 -410.37192 -3.0268831e-10 -9.0182803e-10 2.2805639e-10 -2.3429329e-10 -410.37192 0 Loop time of 0.996738 on 1 procs for 1032 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371389482 -410.371920086 -410.371920086 Force two-norm initial, final = 0.232744 1.45175e-12 Force max component initial, final = 0.207728 7.71616e-13 Final line search alpha, max atom move = 1 7.71616e-13 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86513 | 0.86513 | 0.86513 | 0.0 | 86.80 Neigh | 0.025304 | 0.025304 | 0.025304 | 0.0 | 2.54 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 2.57 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.11 Other | | 0.07943 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233204 -410.32026 -410.32026 108.88006 -120.58258 -13.807948 461.0307 -410.32026 0 1233300 -410.32163 -410.32163 -0.39377099 -1.5449726 0.36200959 0.0016499795 -410.32163 0 1233400 -410.32163 -410.32163 -1.6154144 -1.3330721 -1.0271689 -2.4860023 -410.32163 0 1233500 -410.32164 -410.32164 -0.67239974 0.20940067 -1.3401047 -0.88649522 -410.32164 0 1233600 -410.32164 -410.32164 2.6454321 2.2655224 1.7021769 3.968597 -410.32164 0 1233700 -410.32164 -410.32164 -1.1022956 -1.1209904 -1.036052 -1.1498443 -410.32164 0 1233800 -410.32164 -410.32164 -0.44162955 -0.35208507 -0.26079028 -0.71201331 -410.32164 0 1233872 -410.32164 -410.32164 -0.033377845 -0.026486565 -0.036974641 -0.036672328 -410.32164 0 Loop time of 0.431613 on 1 procs for 668 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320259007 -410.321637666 -410.321637666 Force two-norm initial, final = 0.435862 6.23262e-05 Force max component initial, final = 0.394437 3.16363e-05 Final line search alpha, max atom move = 1 3.16363e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3515 | 0.3515 | 0.3515 | 0.0 | 81.44 Neigh | 0.017781 | 0.017781 | 0.017781 | 0.0 | 4.12 Comm | 0.015478 | 0.015478 | 0.015478 | 0.0 | 3.59 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.13 Other | | 0.04619 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233872 -410.25233 -410.25233 207.16599 -167.71283 36.271854 752.93895 -410.25233 0 1233900 -410.25485 -410.25485 -9.44905 -30.89152 21.562646 -19.018277 -410.25485 0 1234000 -410.25507 -410.25507 2.4435184 4.1471244 -1.672444 4.8558749 -410.25507 0 1234100 -410.25507 -410.25507 0.094556847 0.85509437 0.2101558 -0.78157963 -410.25507 0 1234200 -410.25507 -410.25507 0.48033672 0.084142671 0.81059499 0.5462725 -410.25507 0 1234300 -410.25507 -410.25507 0.080176686 -0.051427875 0.17843795 0.11351999 -410.25507 0 1234400 -410.25507 -410.25507 0.00057196234 0.00066573647 0.0013311637 -0.00028101314 -410.25507 0 1234459 -410.25507 -410.25507 -0.00020715536 -6.7157498e-05 -0.00035778695 -0.00019652162 -410.25507 0 Loop time of 0.485215 on 1 procs for 587 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.252325841 -410.255071369 -410.255071369 Force two-norm initial, final = 0.693603 3.62686e-07 Force max component initial, final = 0.64424 3.06175e-07 Final line search alpha, max atom move = 1 3.06175e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40695 | 0.40695 | 0.40695 | 0.0 | 83.87 Neigh | 0.020567 | 0.020567 | 0.020567 | 0.0 | 4.24 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 3.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.04205 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234459 -410.17574 -410.17574 192.34628 -265.21034 -5.7699005 848.01909 -410.17574 0 1234500 -410.17904 -410.17904 -36.133891 -84.154428 -16.122186 -8.1250588 -410.17904 0 1234600 -410.17915 -410.17915 1.0361204 -1.957922 0.24374782 4.8225353 -410.17915 0 1234700 -410.17915 -410.17915 -0.13831734 0.45484385 -0.47515015 -0.39464571 -410.17915 0 1234800 -410.17915 -410.17915 0.052623958 -0.1945093 -0.091620962 0.44400213 -410.17915 0 1234900 -410.17915 -410.17915 -0.00072111224 -0.0016918781 -0.0013441578 0.00087269918 -410.17915 0 1235000 -410.17915 -410.17915 9.8878725e-08 -2.584271e-06 2.2744562e-06 6.0645098e-07 -410.17915 0 1235100 -410.17915 -410.17915 3.7564095e-08 2.1103433e-07 1.5606083e-07 -2.5440288e-07 -410.17915 0 1235200 -410.17915 -410.17915 4.4325606e-09 -1.1696276e-09 1.0789277e-08 3.6780327e-09 -410.17915 0 1235280 -410.17915 -410.17915 -2.7443583e-10 -1.2994791e-09 -1.6265096e-09 2.1026811e-09 -410.17915 0 Loop time of 0.545073 on 1 procs for 821 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.175742026 -410.179149359 -410.179149359 Force two-norm initial, final = 0.795575 2.80429e-12 Force max component initial, final = 0.725718 1.79905e-12 Final line search alpha, max atom move = 1 1.79905e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44218 | 0.44218 | 0.44218 | 0.0 | 81.12 Neigh | 0.024304 | 0.024304 | 0.024304 | 0.0 | 4.46 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 3.53 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.14 Other | | 0.05842 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235280 -410.09696 -410.09696 230.28045 -260.3801 37.689489 913.53196 -410.09696 0 1235300 -410.10044 -410.10044 -89.664467 -61.238545 -62.069239 -145.68562 -410.10044 0 1235400 -410.10075 -410.10075 1.0386796 1.0898265 1.1486622 0.87754996 -410.10075 0 1235500 -410.10075 -410.10075 0.24769682 0.82159399 -0.24947494 0.17097139 -410.10075 0 1235600 -410.10075 -410.10075 0.12702604 0.42626244 -0.24489532 0.19971102 -410.10075 0 1235700 -410.10075 -410.10075 0.034646281 -0.023317721 0.038643886 0.088612679 -410.10075 0 1235789 -410.10075 -410.10075 0.0016075804 0.0015034996 0.0011580645 0.0021611772 -410.10075 0 Loop time of 0.641954 on 1 procs for 509 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.096955802 -410.100746326 -410.100746326 Force two-norm initial, final = 0.85088 2.48099e-06 Force max component initial, final = 0.781931 1.84946e-06 Final line search alpha, max atom move = 1 1.84946e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5189 | 0.5189 | 0.5189 | 0.0 | 80.83 Neigh | 0.019016 | 0.019016 | 0.019016 | 0.0 | 2.96 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 1.87 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.08 Other | | 0.09144 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235789 -410.14121 -410.14121 -128.22219 -21.588544 94.879681 -457.95771 -410.14121 0 1235800 -410.14205 -410.14205 -58.254131 -56.907514 -98.900831 -18.954048 -410.14205 0 1235900 -410.14221 -410.14221 -0.50761691 -0.35209886 -0.1339425 -1.0368094 -410.14221 0 1236000 -410.14221 -410.14221 -0.18583861 0.087714644 -0.56058041 -0.084650072 -410.14221 0 1236100 -410.14221 -410.14221 0.2138852 0.14141993 0.3400647 0.16017097 -410.14221 0 1236200 -410.14221 -410.14221 6.0312321e-05 -0.00035680428 -0.00018748543 0.00072522667 -410.14221 0 1236300 -410.14221 -410.14221 1.6757244e-05 1.0535699e-05 2.2677791e-05 1.7058242e-05 -410.14221 0 1236400 -410.14221 -410.14221 1.0300995e-07 1.334746e-07 7.5632521e-08 9.9922723e-08 -410.14221 0 1236500 -410.14221 -410.14221 7.3623395e-09 -2.3433726e-09 1.0152321e-08 1.427807e-08 -410.14221 0 1236573 -410.14221 -410.14221 5.9800404e-11 4.9745172e-09 -2.9279458e-09 -1.8671702e-09 -410.14221 0 Loop time of 0.528633 on 1 procs for 784 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141205973 -410.142211399 -410.142211399 Force two-norm initial, final = 0.419057 6.33575e-12 Force max component initial, final = 0.392067 4.25824e-12 Final line search alpha, max atom move = 1 4.25824e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45223 | 0.45223 | 0.45223 | 0.0 | 85.55 Neigh | 0.0070343 | 0.0070343 | 0.0070343 | 0.0 | 1.33 Comm | 0.016626 | 0.016626 | 0.016626 | 0.0 | 3.15 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.14 Other | | 0.05188 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236573 -410.06555 -410.06555 237.51907 -249.17571 93.722071 868.01085 -410.06555 0 1236600 -410.06874 -410.06874 2.9239847 -15.648563 20.337918 4.082599 -410.06874 0 1236700 -410.06894 -410.06894 -3.4125891 1.8862436 -6.7097887 -5.4142222 -410.06894 0 1236800 -410.06894 -410.06894 0.24365209 0.41637291 0.23959543 0.074987939 -410.06894 0 1236900 -410.06894 -410.06894 0.055396322 0.13488597 0.041579812 -0.010276822 -410.06894 0 1237000 -410.06894 -410.06894 0.00047911844 0.00055233185 0.00045676941 0.00042825406 -410.06894 0 1237008 -410.06894 -410.06894 1.7540841e-05 5.0075194e-05 -2.5647742e-05 2.8195073e-05 -410.06894 0 Loop time of 0.418926 on 1 procs for 435 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.065547168 -410.068937973 -410.068937973 Force two-norm initial, final = 0.811898 1.51099e-07 Force max component initial, final = 0.743032 4.28844e-08 Final line search alpha, max atom move = 1 4.28844e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35845 | 0.35845 | 0.35845 | 0.0 | 85.56 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 5.04 Comm | 0.010427 | 0.010427 | 0.010427 | 0.0 | 2.49 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.10 Other | | 0.02847 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237008 -409.99777 -409.99777 246.28046 -190.61003 99.586144 829.86528 -409.99777 0 1237100 -410.0008 -410.0008 7.6737817 7.37432 10.25414 5.3928852 -410.0008 0 1237200 -410.00081 -410.00081 -1.0679397 0.45992797 -1.8600185 -1.8037287 -410.00081 0 1237300 -410.00081 -410.00081 -0.54913757 -0.87829465 -1.0297407 0.26062264 -410.00081 0 1237400 -410.00081 -410.00081 0.020184035 -0.38820606 1.2920061 -0.84324789 -410.00081 0 1237500 -410.00081 -410.00081 0.022377201 0.10284889 -0.1041304 0.068413112 -410.00081 0 1237600 -410.00081 -410.00081 -0.0072579559 -0.18615277 0.10274655 0.061632353 -410.00081 0 1237700 -410.00081 -410.00081 -0.0031988222 -0.075376133 -0.086805 0.15258467 -410.00081 0 1237800 -410.00081 -410.00081 -0.00026919452 -0.0051032299 0.0041334302 0.00016221618 -410.00081 0 1237900 -410.00081 -410.00081 -9.3954374e-06 -1.1757183e-05 -8.7722378e-06 -7.656892e-06 -410.00081 0 1238000 -410.00081 -410.00081 -2.1461687e-09 -1.2590314e-08 -2.2572602e-08 2.872441e-08 -410.00081 0 1238067 -410.00081 -410.00081 6.5604296e-10 9.3580404e-10 7.1577309e-11 9.6074753e-10 -410.00081 0 Loop time of 1.3519 on 1 procs for 1059 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.997771396 -410.000812932 -410.000812932 Force two-norm initial, final = 0.766851 1.70851e-12 Force max component initial, final = 0.71053 8.22487e-13 Final line search alpha, max atom move = 1 8.22487e-13 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0984 | 1.0984 | 1.0984 | 0.0 | 81.25 Neigh | 0.03131 | 0.03131 | 0.03131 | 0.0 | 2.32 Comm | 0.053671 | 0.053671 | 0.053671 | 0.0 | 3.97 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.08 Other | | 0.1672 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238067 -409.93963 -409.93963 217.5595 -168.21833 87.866356 733.03048 -409.93963 0 1238100 -409.94187 -409.94187 -1.5440776 18.999948 14.317861 -37.950041 -409.94187 0 1238200 -409.94198 -409.94198 -0.16158477 0.19194803 -0.20027927 -0.47642306 -409.94198 0 1238300 -409.94198 -409.94198 -0.046618812 -0.10518803 -0.08114778 0.046479369 -409.94198 0 1238400 -409.94198 -409.94198 -0.80899804 -0.8287017 -1.0802234 -0.51806906 -409.94198 0 1238500 -409.94198 -409.94198 -0.00031210059 -0.00091752233 -0.0010286115 0.0010098321 -409.94198 0 1238600 -409.94198 -409.94198 -9.3720082e-05 -9.3279755e-05 -8.3644918e-05 -0.00010423557 -409.94198 0 1238700 -409.94198 -409.94198 -2.4151858e-07 -2.3871872e-07 -4.2050572e-07 -6.5331305e-08 -409.94198 0 1238710 -409.94198 -409.94198 -8.9586035e-09 -1.274713e-07 1.3983705e-07 -3.9241567e-08 -409.94198 0 Loop time of 0.8772 on 1 procs for 643 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.939625524 -409.941980833 -409.941980833 Force two-norm initial, final = 0.676953 1.82508e-10 Force max component initial, final = 0.627761 1.19774e-10 Final line search alpha, max atom move = 1 1.19774e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73931 | 0.73931 | 0.73931 | 0.0 | 84.28 Neigh | 0.014992 | 0.014992 | 0.014992 | 0.0 | 1.71 Comm | 0.059933 | 0.059933 | 0.059933 | 0.0 | 6.83 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.07 Other | | 0.06219 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238710 -409.89189 -409.89189 162.26967 -172.57368 63.810479 595.57221 -409.89189 0 1238800 -409.89343 -409.89343 -13.825262 -1.143007 -20.767667 -19.565113 -409.89343 0 1238900 -409.89344 -409.89344 -0.42768005 -0.25693133 -0.61213374 -0.41397508 -409.89344 0 1239000 -409.89344 -409.89344 0.10909013 0.14366265 -0.098995422 0.28260316 -409.89344 0 1239100 -409.89344 -409.89344 -0.014587196 -0.010703148 0.017086487 -0.050144926 -409.89344 0 1239200 -409.89344 -409.89344 -7.6558781e-06 -8.2598065e-05 0.00020208291 -0.00014245248 -409.89344 0 1239213 -409.89344 -409.89344 3.9213331e-06 -1.6960085e-06 5.5956783e-06 7.8643295e-06 -409.89344 0 Loop time of 0.394806 on 1 procs for 503 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891886991 -409.893435504 -409.893435504 Force two-norm initial, final = 0.556326 1.66153e-08 Force max component initial, final = 0.510147 6.73568e-09 Final line search alpha, max atom move = 1 6.73568e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29895 | 0.29895 | 0.29895 | 0.0 | 75.72 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 4.65 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 5.83 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.11 Other | | 0.05397 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239213 -409.85555 -409.85555 170.45484 -116.92295 69.455876 558.83159 -409.85555 0 1239300 -409.85667 -409.85667 12.601249 -11.891282 41.299209 8.3958199 -409.85667 0 1239400 -409.85668 -409.85668 0.19373414 0.25666354 0.30865453 0.015884356 -409.85668 0 1239500 -409.85668 -409.85668 0.0021669928 0.0088569906 -0.01408591 0.011729898 -409.85668 0 1239600 -409.85668 -409.85668 -0.0012204951 0.0010964902 0.00019516154 -0.004953137 -409.85668 0 1239700 -409.85668 -409.85668 5.8036587e-07 6.7592883e-07 -3.1283886e-07 1.3780076e-06 -409.85668 0 1239800 -409.85668 -409.85668 -3.4418931e-09 -3.2876087e-09 -8.0546916e-09 1.0166212e-09 -409.85668 0 1239900 -409.85668 -409.85668 -4.5525852e-09 -7.1534749e-09 -1.1562962e-08 5.0586816e-09 -409.85668 0 1240000 -409.85668 -409.85668 -4.5856275e-09 -2.1015514e-09 -7.1724492e-09 -4.482882e-09 -409.85668 0 1240100 -409.85668 -409.85668 -1.7505774e-12 -1.9496601e-10 5.6797263e-10 -3.7825835e-10 -409.85668 0 1240157 -409.85668 -409.85668 1.770205e-09 3.9414555e-09 3.3254763e-10 1.0366118e-09 -409.85668 0 Loop time of 0.612317 on 1 procs for 944 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855551842 -409.856681931 -409.856681931 Force two-norm initial, final = 0.50847 3.75687e-12 Force max component initial, final = 0.478751 3.37751e-12 Final line search alpha, max atom move = 1 3.37751e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51116 | 0.51116 | 0.51116 | 0.0 | 83.48 Neigh | 0.015408 | 0.015408 | 0.015408 | 0.0 | 2.52 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 3.22 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.14 Other | | 0.06505 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240157 -409.83207 -409.83207 129.23922 -66.384784 52.159062 401.94338 -409.83207 0 1240200 -409.83263 -409.83263 -3.376435 -3.2782063 -7.9166605 1.0655617 -409.83263 0 1240300 -409.83266 -409.83266 -0.44568937 0.80464286 2.3321561 -4.4738671 -409.83266 0 1240400 -409.83266 -409.83266 3.3992628 2.4859226 5.5562315 2.1556344 -409.83266 0 1240500 -409.83266 -409.83266 0.33062711 0.1299497 0.35692049 0.50501115 -409.83266 0 1240600 -409.83266 -409.83266 0.0035945657 0.0017868357 0.013422429 -0.0044255675 -409.83266 0 1240700 -409.83266 -409.83266 0.0002073345 -0.0014208964 -0.0018705069 0.0039134068 -409.83266 0 1240727 -409.83266 -409.83266 -0.019786605 -0.025580286 -0.030038858 -0.0037406688 -409.83266 0 Loop time of 0.36986 on 1 procs for 570 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832065736 -409.832661241 -409.832661241 Force two-norm initial, final = 0.362494 3.41416e-05 Force max component initial, final = 0.3444 2.57411e-05 Final line search alpha, max atom move = 1 2.57411e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30307 | 0.30307 | 0.30307 | 0.0 | 81.94 Neigh | 0.015523 | 0.015523 | 0.015523 | 0.0 | 4.20 Comm | 0.012752 | 0.012752 | 0.012752 | 0.0 | 3.45 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.15 Other | | 0.03787 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240727 -409.8221 -409.8221 81.613459 73.775395 14.392068 156.67292 -409.8221 0 1240800 -409.82222 -409.82222 -2.3513327 -7.4825647 -2.2549836 2.6835501 -409.82222 0 1240900 -409.82222 -409.82222 -0.16239928 -0.57490491 -0.18677479 0.27448186 -409.82222 0 1241000 -409.82222 -409.82222 -0.06850651 -0.050388661 -0.071168053 -0.083962816 -409.82222 0 1241100 -409.82222 -409.82222 0.068882675 0.042384108 0.04679301 0.11747091 -409.82222 0 1241200 -409.82222 -409.82222 0.0028850599 -0.0063602272 0.0047820844 0.010233322 -409.82222 0 1241300 -409.82222 -409.82222 0.0023026342 9.3336755e-05 0.0035452519 0.0032693141 -409.82222 0 1241400 -409.82222 -409.82222 0.0015124432 0.001022309 0.0019656062 0.0015494145 -409.82222 0 1241500 -409.82222 -409.82222 1.3704898e-07 1.4852991e-07 1.5407546e-07 1.0854155e-07 -409.82222 0 Loop time of 0.81249 on 1 procs for 773 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.822099883 -409.822221111 -409.822221111 Force two-norm initial, final = 0.15502 2.10524e-10 Force max component initial, final = 0.134259 1.32046e-10 Final line search alpha, max atom move = 1 1.32046e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73565 | 0.73565 | 0.73565 | 0.0 | 90.54 Neigh | 0.0055258 | 0.0055258 | 0.0055258 | 0.0 | 0.68 Comm | 0.016644 | 0.016644 | 0.016644 | 0.0 | 2.05 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.10 Other | | 0.05374 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241500 -409.82477 -409.82477 -31.826921 -41.898353 -5.9727796 -47.609632 -409.82477 0 1241600 -409.8248 -409.8248 -1.9384827 -0.56823159 -5.7012278 0.45401123 -409.8248 0 1241700 -409.8248 -409.8248 -0.53928698 -0.42360121 -1.6788042 0.48454449 -409.8248 0 1241800 -409.8248 -409.8248 -0.24330603 -0.28738283 0.066935572 -0.50947082 -409.8248 0 1241900 -409.8248 -409.8248 -0.18146124 0.43370411 -0.080604997 -0.89748284 -409.8248 0 1241953 -409.8248 -409.8248 0.012606555 0.013352797 0.0076535837 0.016813285 -409.8248 0 Loop time of 0.272389 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.824772594 -409.824798973 -409.824798973 Force two-norm initial, final = 0.0579576 2.77747e-05 Force max component initial, final = 0.0408015 1.44088e-05 Final line search alpha, max atom move = 1 1.44088e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23111 | 0.23111 | 0.23111 | 0.0 | 84.85 Neigh | 0.0036931 | 0.0036931 | 0.0036931 | 0.0 | 1.36 Comm | 0.009001 | 0.009001 | 0.009001 | 0.0 | 3.30 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.15 Other | | 0.02811 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241953 -409.84079 -409.84079 -72.359441 7.4848068 -22.443449 -202.11968 -409.84079 0 1242000 -409.84097 -409.84097 14.371895 1.9394725 16.857997 24.318216 -409.84097 0 1242100 -409.84097 -409.84097 1.2262678 0.94313123 1.9019483 0.83372373 -409.84097 0 1242200 -409.84097 -409.84097 0.029058232 1.3305609 -1.3870684 0.14368218 -409.84097 0 1242300 -409.84097 -409.84097 -0.49362176 -0.7516555 -1.0161502 0.28694037 -409.84097 0 1242400 -409.84097 -409.84097 0.0014234806 0.005529102 0.00341095 -0.00466961 -409.84097 0 1242407 -409.84097 -409.84097 -0.00063270629 0.0005772384 -0.0023470886 -0.00012826864 -409.84097 0 Loop time of 0.447519 on 1 procs for 454 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.840786833 -409.840973617 -409.840973617 Force two-norm initial, final = 0.182191 2.16991e-06 Force max component initial, final = 0.173212 2.01126e-06 Final line search alpha, max atom move = 1 2.01126e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35046 | 0.35046 | 0.35046 | 0.0 | 78.31 Neigh | 0.024632 | 0.024632 | 0.024632 | 0.0 | 5.50 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 5.80 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.10 Other | | 0.04596 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242407 -409.86927 -409.86927 -93.760954 94.982176 -37.755224 -338.50981 -409.86927 0 1242500 -409.8698 -409.8698 -0.5733852 -3.3123067 1.8638213 -0.27167021 -409.8698 0 1242600 -409.8698 -409.8698 0.11122993 0.23302968 -0.3388797 0.43953982 -409.8698 0 1242700 -409.8698 -409.8698 0.28140354 0.16367852 0.52278862 0.15774348 -409.8698 0 1242800 -409.8698 -409.8698 0.00088262973 -0.00021872156 -0.00083110297 0.0036977137 -409.8698 0 1242900 -409.8698 -409.8698 5.1684487e-06 9.2293912e-06 -2.8292827e-05 3.4568782e-05 -409.8698 0 1243000 -409.8698 -409.8698 1.5674181e-06 2.1289341e-06 1.4718991e-06 1.1014211e-06 -409.8698 0 1243026 -409.8698 -409.8698 2.7855872e-08 -2.1767408e-07 -2.4255306e-08 3.2549701e-07 -409.8698 0 Loop time of 0.402318 on 1 procs for 619 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86927076 -409.869804429 -409.869804429 Force two-norm initial, final = 0.315698 3.3929e-10 Force max component initial, final = 0.290075 2.78937e-10 Final line search alpha, max atom move = 1 2.78937e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33047 | 0.33047 | 0.33047 | 0.0 | 82.14 Neigh | 0.016498 | 0.016498 | 0.016498 | 0.0 | 4.10 Comm | 0.013887 | 0.013887 | 0.013887 | 0.0 | 3.45 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.14 Other | | 0.0408 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243026 -409.90922 -409.90922 -129.72108 138.2577 -52.696876 -474.72408 -409.90922 0 1243100 -409.91027 -409.91027 -2.3575526 -0.48734875 0.64126288 -7.2265718 -409.91027 0 1243200 -409.91028 -409.91028 0.86791858 0.93921173 0.17515182 1.4893922 -409.91028 0 1243300 -409.91028 -409.91028 0.76194667 -0.20689821 1.3537361 1.1390021 -409.91028 0 1243400 -409.91028 -409.91028 -0.22769451 -0.27657726 -0.17324345 -0.23326281 -409.91028 0 1243500 -409.91028 -409.91028 -0.0091008152 -0.020921928 0.0015740843 -0.0079546019 -409.91028 0 1243600 -409.91028 -409.91028 -1.9642148e-05 3.3627503e-05 -8.7423015e-05 -5.1309311e-06 -409.91028 0 1243700 -409.91028 -409.91028 -1.2984278e-06 -5.9072822e-07 -2.69921e-06 -6.0534527e-07 -409.91028 0 1243708 -409.91028 -409.91028 1.243234e-08 6.9998852e-09 2.1174028e-09 2.8179732e-08 -409.91028 0 Loop time of 0.459334 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909221862 -409.910281586 -409.910281586 Force two-norm initial, final = 0.443859 1.94078e-10 Force max component initial, final = 0.406759 3.78986e-11 Final line search alpha, max atom move = 1 3.78986e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38206 | 0.38206 | 0.38206 | 0.0 | 83.18 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 2.64 Comm | 0.0155 | 0.0155 | 0.0155 | 0.0 | 3.37 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.14 Other | | 0.04885 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243708 -409.95969 -409.95969 -161.10563 176.4618 -65.576583 -594.2021 -409.95969 0 1243800 -409.96136 -409.96136 -1.1483461 -1.7873747 -0.52555841 -1.1321052 -409.96136 0 1243900 -409.96137 -409.96137 0.28129628 0.17804572 0.41109167 0.25475145 -409.96137 0 1244000 -409.96137 -409.96137 0.0029454439 0.01133124 -0.012377515 0.0098826064 -409.96137 0 1244100 -409.96137 -409.96137 6.7588536e-05 0.00024584783 -0.00018342509 0.00014034287 -409.96137 0 1244200 -409.96137 -409.96137 3.8640387e-08 5.3538167e-08 2.5824994e-08 3.6558001e-08 -409.96137 0 1244300 -409.96137 -409.96137 1.7815162e-08 2.6486955e-08 6.2973766e-09 2.0661155e-08 -409.96137 0 1244324 -409.96137 -409.96137 -2.3759052e-09 -2.2070815e-09 -2.3524981e-09 -2.568136e-09 -409.96137 0 Loop time of 0.48694 on 1 procs for 616 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.959685453 -409.96137277 -409.96137277 Force two-norm initial, final = 0.556489 3.77653e-12 Force max component initial, final = 0.509063 2.20039e-12 Final line search alpha, max atom move = 1 2.20039e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40778 | 0.40778 | 0.40778 | 0.0 | 83.74 Neigh | 0.023069 | 0.023069 | 0.023069 | 0.0 | 4.74 Comm | 0.014086 | 0.014086 | 0.014086 | 0.0 | 2.89 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.12 Other | | 0.04134 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244324 -410.01978 -410.01978 -236.58962 111.55687 -99.135534 -722.19019 -410.01978 0 1244400 -410.02225 -410.02225 -2.3530565 -5.0963055 0.38756558 -2.3504297 -410.02225 0 1244500 -410.0223 -410.0223 -1.2630093 -2.5936288 0.46132095 -1.6567202 -410.0223 0 1244600 -410.0223 -410.0223 0.0022137082 -0.1575582 -0.21803606 0.38223539 -410.0223 0 1244700 -410.0223 -410.0223 -0.84960705 -0.48027177 -1.0963468 -0.97220258 -410.0223 0 1244800 -410.0223 -410.0223 -0.042902885 -0.056842428 -0.036541752 -0.035324476 -410.0223 0 1244900 -410.0223 -410.0223 -0.0049108422 0.017497188 0.010433088 -0.042662803 -410.0223 0 1245000 -410.0223 -410.0223 -0.00077816477 -0.00054943616 0.00056174267 -0.0023468008 -410.0223 0 1245100 -410.0223 -410.0223 0.00039902601 0.00044029513 0.00042486061 0.00033192229 -410.0223 0 1245198 -410.0223 -410.0223 6.8749865e-09 6.0450085e-08 4.6133543e-09 -4.443848e-08 -410.0223 0 Loop time of 0.901449 on 1 procs for 874 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.019777112 -410.022298814 -410.022298814 Force two-norm initial, final = 0.660207 6.58001e-11 Force max component initial, final = 0.61861 5.17614e-11 Final line search alpha, max atom move = 1 5.17614e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71897 | 0.71897 | 0.71897 | 0.0 | 79.76 Neigh | 0.043849 | 0.043849 | 0.043849 | 0.0 | 4.86 Comm | 0.038545 | 0.038545 | 0.038545 | 0.0 | 4.28 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.11 Other | | 0.09896 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245198 -410.08846 -410.08846 -254.23027 188.56242 -86.799987 -864.45324 -410.08846 0 1245200 -410.0887 -410.0887 -84.856135 -129.85985 -138.76146 14.052907 -410.0887 0 1245300 -410.09179 -410.09179 -10.301096 -20.729203 14.20277 -24.376855 -410.09179 0 1245400 -410.0918 -410.0918 0.12996035 -0.057401966 -0.03534709 0.4826301 -410.0918 0 1245500 -410.0918 -410.0918 0.069270501 0.21467494 -0.31957121 0.31270778 -410.0918 0 1245600 -410.0918 -410.0918 -0.33798822 -0.17666797 0.0085320361 -0.84582874 -410.0918 0 1245700 -410.0918 -410.0918 -0.0072538723 -0.013364686 0.0045613696 -0.0129583 -410.0918 0 1245770 -410.0918 -410.0918 -0.027261593 -0.090639106 -0.049154093 0.058008421 -410.0918 0 Loop time of 0.534921 on 1 procs for 572 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.088459666 -410.091798139 -410.091798139 Force two-norm initial, final = 0.790422 0.000102798 Force max component initial, final = 0.740302 7.75869e-05 Final line search alpha, max atom move = 1 7.75869e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44068 | 0.44068 | 0.44068 | 0.0 | 82.38 Neigh | 0.027967 | 0.027967 | 0.027967 | 0.0 | 5.23 Comm | 0.016398 | 0.016398 | 0.016398 | 0.0 | 3.07 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.0491 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245770 -410.16245 -410.16245 -265.91465 196.73647 -87.962837 -906.51759 -410.16245 0 1245800 -410.16585 -410.16585 -32.877387 -67.237232 92.699426 -124.09435 -410.16585 0 1245900 -410.16611 -410.16611 -18.465705 10.181825 -20.696299 -44.882642 -410.16611 0 1246000 -410.16614 -410.16614 2.3991323 3.7101285 5.7632713 -2.276003 -410.16614 0 1246100 -410.16614 -410.16614 0.81444361 1.901324 0.28184113 0.26016571 -410.16614 0 1246200 -410.16614 -410.16614 0.20143677 -0.027880345 0.29113783 0.34105283 -410.16614 0 1246300 -410.16614 -410.16614 0.028825032 -0.17106801 0.17832419 0.079218909 -410.16614 0 1246400 -410.16614 -410.16614 0.0062559938 0.13831649 -0.022298004 -0.097250503 -410.16614 0 1246500 -410.16614 -410.16614 0.0016335737 -0.0058439512 0.0085733663 0.0021713062 -410.16614 0 1246527 -410.16614 -410.16614 0.00011975675 -0.03804854 -0.031102215 0.069510025 -410.16614 0 Loop time of 0.722972 on 1 procs for 757 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162447539 -410.166137764 -410.166137764 Force two-norm initial, final = 0.828513 7.34783e-05 Force max component initial, final = 0.776136 5.95235e-05 Final line search alpha, max atom move = 1 5.95235e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55324 | 0.55324 | 0.55324 | 0.0 | 76.52 Neigh | 0.051072 | 0.051072 | 0.051072 | 0.0 | 7.06 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 3.23 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.12 Other | | 0.09429 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 119 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246527 -410.23653 -410.23653 -219.53921 217.69842 -82.324346 -793.9917 -410.23653 0 1246600 -410.23965 -410.23965 -8.4366696 -9.2163144 -19.098147 3.0044526 -410.23965 0 1246700 -410.23971 -410.23971 -1.0870462 -2.6830609 -1.3162398 0.73816224 -410.23971 0 1246800 -410.23971 -410.23971 -1.2139405 0.11241016 -1.4267238 -2.3275077 -410.23971 0 1246900 -410.23971 -410.23971 -0.1714641 0.68240643 -0.13120554 -1.0655932 -410.23971 0 1247000 -410.23971 -410.23971 0.014123434 0.048302993 -0.02789446 0.021961769 -410.23971 0 1247100 -410.23971 -410.23971 -0.066846918 -0.035337775 -0.098532736 -0.066670241 -410.23971 0 1247200 -410.23971 -410.23971 -0.0088628616 -0.0079248269 -0.008180873 -0.010482885 -410.23971 0 1247300 -410.23971 -410.23971 4.7964019e-07 5.5816133e-07 2.7825773e-07 6.0250152e-07 -410.23971 0 1247400 -410.23971 -410.23971 -9.2367675e-09 2.4798158e-09 -1.0769423e-08 -1.9420695e-08 -410.23971 0 1247492 -410.23971 -410.23971 3.5004459e-09 6.4415973e-09 2.8319057e-09 1.2278348e-09 -410.23971 0 Loop time of 0.816895 on 1 procs for 965 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.23653411 -410.239710528 -410.239710528 Force two-norm initial, final = 0.739938 6.47084e-12 Force max component initial, final = 0.679626 5.51124e-12 Final line search alpha, max atom move = 1 5.51124e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66104 | 0.66104 | 0.66104 | 0.0 | 80.92 Neigh | 0.025393 | 0.025393 | 0.025393 | 0.0 | 3.11 Comm | 0.027152 | 0.027152 | 0.027152 | 0.0 | 3.32 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.14 Other | | 0.102 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247492 -410.30392 -410.30392 -152.42523 240.9816 -13.454221 -684.80307 -410.30392 0 1247500 -410.30569 -410.30569 -15.475066 -82.516577 66.102951 -30.01157 -410.30569 0 1247600 -410.30633 -410.30633 -9.1276597 -11.160931 -1.6303023 -14.591746 -410.30633 0 1247700 -410.30635 -410.30635 0.15594829 0.16257124 1.7991791 -1.4939055 -410.30635 0 1247800 -410.30635 -410.30635 0.018959009 0.5114797 -0.11996561 -0.33463706 -410.30635 0 1247900 -410.30635 -410.30635 -0.0038597012 0.00021461103 -0.0068269028 -0.004966812 -410.30635 0 1248000 -410.30635 -410.30635 -2.8751892e-05 -3.9281805e-05 -2.9860991e-05 -1.7112881e-05 -410.30635 0 1248100 -410.30635 -410.30635 -7.0190317e-08 -1.6687765e-07 -2.819091e-07 2.382158e-07 -410.30635 0 1248200 -410.30635 -410.30635 1.6415113e-08 -1.0111611e-09 5.423271e-08 -3.9762097e-09 -410.30635 0 1248300 -410.30635 -410.30635 3.1401575e-09 -6.9103698e-10 5.9999834e-09 4.1115261e-09 -410.30635 0 1248400 -410.30635 -410.30635 -1.184636e-09 -1.7509676e-09 -8.2082688e-10 -9.8211344e-10 -410.30635 0 1248407 -410.30635 -410.30635 -5.2447002e-09 -5.6780347e-09 -8.0174075e-09 -2.0386584e-09 -410.30635 0 Loop time of 0.919978 on 1 procs for 915 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303921863 -410.306346928 -410.306346928 Force two-norm initial, final = 0.648935 8.62134e-12 Force max component initial, final = 0.586047 6.86052e-12 Final line search alpha, max atom move = 1 6.86052e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76078 | 0.76078 | 0.76078 | 0.0 | 82.70 Neigh | 0.039044 | 0.039044 | 0.039044 | 0.0 | 4.24 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 2.84 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.11 Other | | 0.09278 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248407 -410.3583 -410.3583 -113.50405 173.92266 -48.03685 -466.39796 -410.3583 0 1248500 -410.35974 -410.35974 -3.687301 -2.3513914 -2.6231229 -6.0873888 -410.35974 0 1248600 -410.35975 -410.35975 -1.7541428 -0.73215632 -3.1808549 -1.3494171 -410.35975 0 1248700 -410.35975 -410.35975 -0.24831588 -0.35311039 -0.058785243 -0.33305202 -410.35975 0 1248800 -410.35975 -410.35975 0.033307231 0.022979631 0.059565359 0.017376704 -410.35975 0 1248900 -410.35975 -410.35975 0.03882259 0.06813145 0.031909114 0.016427207 -410.35975 0 1249000 -410.35975 -410.35975 0.015332019 0.034163862 0.0013447128 0.010487482 -410.35975 0 1249100 -410.35975 -410.35975 0.016412077 0.016805542 0.012730561 0.019700129 -410.35975 0 1249130 -410.35975 -410.35975 0.00053633053 -0.025490468 -0.03552264 0.0626221 -410.35975 0 Loop time of 0.756529 on 1 procs for 723 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358304889 -410.359748892 -410.359748892 Force two-norm initial, final = 0.453452 6.5711e-05 Force max component initial, final = 0.399082 5.35912e-05 Final line search alpha, max atom move = 1 5.35912e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61908 | 0.61908 | 0.61908 | 0.0 | 81.83 Neigh | 0.023934 | 0.023934 | 0.023934 | 0.0 | 3.16 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 2.66 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.11 Other | | 0.09244 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249130 -410.39314 -410.39314 -88.444904 83.552627 -17.064956 -331.82238 -410.39314 0 1249200 -410.39382 -410.39382 -8.8479874 10.290407 -6.4779247 -30.356445 -410.39382 0 1249300 -410.39383 -410.39383 -0.25310792 0.10312544 -0.38981858 -0.47263061 -410.39383 0 1249400 -410.39383 -410.39383 0.039987157 0.10235281 -0.031043193 0.048651856 -410.39383 0 1249500 -410.39383 -410.39383 -0.0028928394 -0.0031708344 -0.0032278292 -0.0022798546 -410.39383 0 1249600 -410.39383 -410.39383 1.1166183e-05 3.8969305e-06 8.1099513e-06 2.1491667e-05 -410.39383 0 1249700 -410.39383 -410.39383 5.18309e-09 -9.2539088e-09 1.0018438e-08 1.4784741e-08 -410.39383 0 1249708 -410.39383 -410.39383 -1.8580022e-08 -2.7568364e-08 -1.778089e-08 -1.0390811e-08 -410.39383 0 Loop time of 0.611386 on 1 procs for 578 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393137719 -410.393833086 -410.393833086 Force two-norm initial, final = 0.309097 3.01225e-11 Force max component initial, final = 0.283901 2.35822e-11 Final line search alpha, max atom move = 1 2.35822e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50567 | 0.50567 | 0.50567 | 0.0 | 82.71 Neigh | 0.024147 | 0.024147 | 0.024147 | 0.0 | 3.95 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.75 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.11 Other | | 0.06401 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249708 -410.40433 -410.40433 14.203882 30.941283 22.397706 -10.727344 -410.40433 0 1249800 -410.40436 -410.40436 -0.4132857 -0.54026229 -0.65801689 -0.041577925 -410.40436 0 1249900 -410.40436 -410.40436 -0.021325442 -0.16635913 0.079664633 0.022718167 -410.40436 0 1250000 -410.40436 -410.40436 -0.016357981 -0.0090150484 0.013067144 -0.053126038 -410.40436 0 1250100 -410.40436 -410.40436 -0.017879598 -0.020355821 -0.017366591 -0.015916382 -410.40436 0 1250200 -410.40436 -410.40436 -0.00013177592 -0.0020916844 0.00018393769 0.001512419 -410.40436 0 1250300 -410.40436 -410.40436 -9.6140361e-07 7.8677635e-06 4.6736257e-06 -1.54256e-05 -410.40436 0 1250369 -410.40436 -410.40436 2.7163383e-06 5.4297142e-06 4.8563501e-06 -2.1370495e-06 -410.40436 0 Loop time of 0.628672 on 1 procs for 661 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404325665 -410.40435798 -410.40435798 Force two-norm initial, final = 0.0439474 6.54173e-09 Force max component initial, final = 0.0264705 4.64512e-09 Final line search alpha, max atom move = 1 4.64512e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55497 | 0.55497 | 0.55497 | 0.0 | 88.28 Neigh | 0.0030699 | 0.0030699 | 0.0030699 | 0.0 | 0.49 Comm | 0.013892 | 0.013892 | 0.013892 | 0.0 | 2.21 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.05603 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250369 -410.38985 -410.38985 -8.5713085 -103.84391 35.228473 42.901515 -410.38985 0 1250400 -410.38992 -410.38992 8.8394249 15.067954 6.9183663 4.5319544 -410.38992 0 1250500 -410.38993 -410.38993 0.371577 1.4953075 0.69381352 -1.0743901 -410.38993 0 1250600 -410.38993 -410.38993 -0.45431453 -0.70490254 -1.3669624 0.70892134 -410.38993 0 1250700 -410.38993 -410.38993 -0.21848257 -0.2377802 -0.23160606 -0.18606145 -410.38993 0 1250800 -410.38993 -410.38993 -0.0052218801 0.0010961131 0.011711592 -0.028473345 -410.38993 0 1250900 -410.38993 -410.38993 -3.0902467e-05 -0.00012333991 3.3421867e-05 -2.7893542e-06 -410.38993 0 1251000 -410.38993 -410.38993 -4.6414209e-08 -8.506955e-08 -5.8699882e-08 4.5268058e-09 -410.38993 0 1251100 -410.38993 -410.38993 3.268202e-10 1.973381e-08 9.7857807e-09 -2.853913e-08 -410.38993 0 1251200 -410.38993 -410.38993 1.2135242e-08 1.5757244e-08 1.2374826e-08 8.2736579e-09 -410.38993 0 1251224 -410.38993 -410.38993 -3.80449e-09 -1.5687402e-09 -1.2559395e-09 -8.5887905e-09 -410.38993 0 Loop time of 0.840549 on 1 procs for 855 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38984981 -410.389926385 -410.389926385 Force two-norm initial, final = 0.108462 7.72668e-12 Force max component initial, final = 0.08884 7.34759e-12 Final line search alpha, max atom move = 1 7.34759e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70806 | 0.70806 | 0.70806 | 0.0 | 84.24 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 1.81 Comm | 0.035145 | 0.035145 | 0.035145 | 0.0 | 4.18 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.11 Other | | 0.081 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251224 -410.35327 -410.35327 39.940936 -224.47165 23.903703 320.39075 -410.35327 0 1251300 -410.35401 -410.35401 2.6438189 3.2219645 2.5068335 2.2026587 -410.35401 0 1251400 -410.35402 -410.35402 -1.7205726 -1.4744392 -0.75506661 -2.9322121 -410.35402 0 1251500 -410.35402 -410.35402 -0.057983021 -0.0591219 -0.072139124 -0.042688038 -410.35402 0 1251600 -410.35402 -410.35402 -0.01338089 0.0013619719 -0.034319082 -0.0071855604 -410.35402 0 1251700 -410.35402 -410.35402 -8.2988843e-06 -6.948262e-06 -9.6542005e-06 -8.2941904e-06 -410.35402 0 1251717 -410.35402 -410.35402 -5.208252e-07 -1.1447116e-06 -1.5902486e-06 1.1724846e-06 -410.35402 0 Loop time of 0.557415 on 1 procs for 493 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353272796 -410.354016355 -410.354016355 Force two-norm initial, final = 0.351092 2.10603e-09 Force max component initial, final = 0.274099 1.36048e-09 Final line search alpha, max atom move = 1 1.36048e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44931 | 0.44931 | 0.44931 | 0.0 | 80.61 Neigh | 0.014532 | 0.014532 | 0.014532 | 0.0 | 2.61 Comm | 0.012706 | 0.012706 | 0.012706 | 0.0 | 2.28 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.10 Other | | 0.08025 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251717 -410.29992 -410.29992 115.33259 -236.99317 88.937697 494.05325 -410.29992 0 1251800 -410.30144 -410.30144 1.2553278 0.71843538 0.39512568 2.6524224 -410.30144 0 1251900 -410.30145 -410.30145 10.882116 14.674378 6.088069 11.883901 -410.30145 0 1252000 -410.30145 -410.30145 0.74150549 1.2639083 1.8180137 -0.85740555 -410.30145 0 1252100 -410.30145 -410.30145 -0.25232295 -1.8764576 2.771141 -1.6516523 -410.30145 0 1252200 -410.30145 -410.30145 -0.061961081 -0.14877279 -0.079009216 0.041898763 -410.30145 0 1252300 -410.30145 -410.30145 -0.00034174345 -0.001595893 -0.0014791599 0.0020498226 -410.30145 0 1252400 -410.30145 -410.30145 -0.00015211184 -0.0004450172 0.00034176866 -0.00035308698 -410.30145 0 1252459 -410.30145 -410.30145 -8.6134549e-09 5.3066647e-08 -2.5632132e-07 1.7741431e-07 -410.30145 0 Loop time of 0.617192 on 1 procs for 742 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.299924646 -410.301448271 -410.301448271 Force two-norm initial, final = 0.501319 4.62887e-09 Force max component initial, final = 0.422693 1.09827e-09 Final line search alpha, max atom move = 1 1.09827e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52639 | 0.52639 | 0.52639 | 0.0 | 85.29 Neigh | 0.022616 | 0.022616 | 0.022616 | 0.0 | 3.66 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 2.61 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.12 Other | | 0.05122 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252459 -410.23545 -410.23545 196.69148 -257.87912 124.84907 723.1045 -410.23545 0 1252500 -410.23786 -410.23786 -31.424205 -33.751529 -32.616996 -27.90409 -410.23786 0 1252600 -410.23796 -410.23796 0.10845251 0.09598417 0.23915519 -0.0097818216 -410.23796 0 1252700 -410.23796 -410.23796 0.31211527 0.22527649 0.68140471 0.029664613 -410.23796 0 1252800 -410.23797 -410.23797 0.34973049 0.81460578 -0.057774581 0.29236027 -410.23797 0 1252900 -410.23797 -410.23797 0.36597217 0.31127096 0.26730469 0.51934087 -410.23797 0 1253000 -410.23797 -410.23797 -0.0030463972 -0.0061448297 -0.0070438543 0.0040494923 -410.23797 0 1253100 -410.23797 -410.23797 -0.018332351 -0.014270763 -0.0148623 -0.025863991 -410.23797 0 1253200 -410.23797 -410.23797 3.3055168e-05 6.3462809e-05 3.1413479e-05 4.2892157e-06 -410.23797 0 1253300 -410.23797 -410.23797 2.3473554e-08 3.1524393e-08 1.8435416e-09 3.7052727e-08 -410.23797 0 1253400 -410.23797 -410.23797 -6.7980772e-09 -3.6841805e-09 -6.9629112e-09 -9.74714e-09 -410.23797 0 1253463 -410.23797 -410.23797 2.4374147e-09 1.991443e-09 4.8515157e-09 4.6928548e-10 -410.23797 0 Loop time of 0.771063 on 1 procs for 1004 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235446812 -410.237965236 -410.237965236 Force two-norm initial, final = 0.695306 4.64423e-12 Force max component initial, final = 0.618722 4.15148e-12 Final line search alpha, max atom move = 1 4.15148e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63765 | 0.63765 | 0.63765 | 0.0 | 82.70 Neigh | 0.0191 | 0.0191 | 0.0191 | 0.0 | 2.48 Comm | 0.021248 | 0.021248 | 0.021248 | 0.0 | 2.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.12 Other | | 0.09198 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253463 -410.16703 -410.16703 215.73536 -269.52164 129.53728 787.19045 -410.16703 0 1253500 -410.16978 -410.16978 8.4903567 8.8637245 1.2906269 15.316719 -410.16978 0 1253600 -410.16992 -410.16992 -1.3874223 -0.99430379 -0.6479436 -2.5200194 -410.16992 0 1253700 -410.16992 -410.16992 -0.8892432 -0.24185197 -1.2982073 -1.1276703 -410.16992 0 1253800 -410.16992 -410.16992 -0.8783237 -1.2479685 -0.52875276 -0.85824984 -410.16992 0 1253900 -410.16992 -410.16992 0.045055999 -0.024299071 -0.19466677 0.35413384 -410.16992 0 1253996 -410.16992 -410.16992 0.0063525746 0.0059673683 0.0071451603 0.0059451951 -410.16992 0 Loop time of 0.346162 on 1 procs for 533 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167030333 -410.169918153 -410.169918153 Force two-norm initial, final = 0.752311 1.05909e-05 Force max component initial, final = 0.673669 6.11535e-06 Final line search alpha, max atom move = 1 6.11535e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28161 | 0.28161 | 0.28161 | 0.0 | 81.35 Neigh | 0.018394 | 0.018394 | 0.018394 | 0.0 | 5.31 Comm | 0.011884 | 0.011884 | 0.011884 | 0.0 | 3.43 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03373 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253996 -410.10001 -410.10001 216.01955 -260.73869 124.62377 784.17356 -410.10001 0 1254000 -410.10082 -410.10082 -683.63536 -749.04184 -1279.1272 -22.737033 -410.10082 0 1254100 -410.1028 -410.1028 1.3070092 -1.5983472 15.156614 -9.6372396 -410.1028 0 1254200 -410.10281 -410.10281 -0.55493809 -1.2260159 -1.6704872 1.2316889 -410.10281 0 1254300 -410.10282 -410.10282 0.03511794 0.029115369 -0.11711283 0.19335128 -410.10282 0 1254375 -410.10282 -410.10282 -0.0040481873 0.014326525 0.017817261 -0.044288348 -410.10282 0 Loop time of 0.274773 on 1 procs for 379 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.100012643 -410.102815468 -410.102815468 Force two-norm initial, final = 0.746315 4.49344e-05 Force max component initial, final = 0.671212 3.79026e-05 Final line search alpha, max atom move = 1 3.79026e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2115 | 0.2115 | 0.2115 | 0.0 | 76.97 Neigh | 0.026403 | 0.026403 | 0.026403 | 0.0 | 9.61 Comm | 0.0099645 | 0.0099645 | 0.0099645 | 0.0 | 3.63 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.13 Other | | 0.02649 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254375 -410.03866 -410.03866 223.53458 -192.8163 122.08511 741.33493 -410.03866 0 1254400 -410.04091 -410.04091 -21.73576 -39.40632 -9.3840235 -16.416938 -410.04091 0 1254500 -410.04111 -410.04111 8.4959962 -12.469251 14.874995 23.082244 -410.04111 0 1254600 -410.04111 -410.04111 1.5649039 2.387848 1.2217165 1.085147 -410.04111 0 1254700 -410.04111 -410.04111 -0.26414741 -0.98996073 -0.33938823 0.53690673 -410.04111 0 1254800 -410.04111 -410.04111 0.040038385 0.055617791 0.065410155 -0.00091279124 -410.04111 0 1254844 -410.04111 -410.04111 0.014485053 0.015239738 0.013638884 0.014576538 -410.04111 0 Loop time of 0.30327 on 1 procs for 469 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.038655001 -410.041113915 -410.041113915 Force two-norm initial, final = 0.693257 2.17782e-05 Force max component initial, final = 0.634666 1.30518e-05 Final line search alpha, max atom move = 1 1.30518e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24185 | 0.24185 | 0.24185 | 0.0 | 79.75 Neigh | 0.019911 | 0.019911 | 0.019911 | 0.0 | 6.57 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 3.51 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.13 Other | | 0.03037 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254844 -409.98699 -409.98699 194.2607 -163.08377 103.41922 642.44667 -409.98699 0 1254900 -409.98878 -409.98878 -17.223868 -1.142873 3.5970048 -54.125735 -409.98878 0 1255000 -409.98882 -409.98882 -0.17910417 0.82457138 -1.0486499 -0.31323394 -409.98882 0 1255100 -409.98882 -409.98882 -1.3012908 -3.2244557 -0.13862204 -0.54079457 -409.98882 0 1255200 -409.98882 -409.98882 -0.051463921 0.10438476 -0.24081641 -0.017960116 -409.98882 0 1255300 -409.98882 -409.98882 -0.00043891254 -0.00021999806 -0.00088295817 -0.00021378139 -409.98882 0 1255400 -409.98882 -409.98882 -1.2267657e-08 2.5893396e-07 -1.5192008e-07 -1.4381685e-07 -409.98882 0 1255500 -409.98882 -409.98882 -4.8232987e-09 -3.1656521e-08 7.0995885e-08 -5.380926e-08 -409.98882 0 1255600 -409.98882 -409.98882 -6.5263306e-11 -4.5582093e-11 3.6798669e-10 -5.1819451e-10 -409.98882 0 1255636 -409.98882 -409.98882 6.0216138e-10 9.5523086e-12 1.4268832e-09 3.7004866e-10 -409.98882 0 Loop time of 0.814527 on 1 procs for 792 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.986988557 -409.988823635 -409.988823635 Force two-norm initial, final = 0.599371 1.85465e-12 Force max component initial, final = 0.550117 1.22198e-12 Final line search alpha, max atom move = 1 1.22198e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66899 | 0.66899 | 0.66899 | 0.0 | 82.13 Neigh | 0.021917 | 0.021917 | 0.021917 | 0.0 | 2.69 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 4.02 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.10 Other | | 0.08986 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255636 -409.94572 -409.94572 138.93833 -161.69223 73.604801 504.9024 -409.94572 0 1255700 -409.94683 -409.94683 2.4619615 3.1128048 0.32048563 3.9525942 -409.94683 0 1255800 -409.94685 -409.94685 0.13619236 0.67570942 0.10419146 -0.37132379 -409.94685 0 1255900 -409.94685 -409.94685 -0.3317129 -0.089244749 -0.41356206 -0.4923319 -409.94685 0 1256000 -409.94685 -409.94685 0.034256008 0.054180102 0.046733826 0.0018540972 -409.94685 0 1256090 -409.94685 -409.94685 0.01674868 0.093372696 -0.029520395 -0.013606261 -409.94685 0 Loop time of 0.36675 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.94572098 -409.946849567 -409.946849567 Force two-norm initial, final = 0.477336 8.52083e-05 Force max component initial, final = 0.432417 7.99882e-05 Final line search alpha, max atom move = 1 7.99882e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2935 | 0.2935 | 0.2935 | 0.0 | 80.03 Neigh | 0.020005 | 0.020005 | 0.020005 | 0.0 | 5.45 Comm | 0.013002 | 0.013002 | 0.013002 | 0.0 | 3.55 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.15 Other | | 0.03961 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256090 -409.91561 -409.91561 103.13787 -109.81183 52.444545 366.7809 -409.91561 0 1256100 -409.91607 -409.91607 85.081419 13.956765 266.11628 -24.828784 -409.91607 0 1256200 -409.91619 -409.91619 1.5318392 4.1203532 4.0193264 -3.5441622 -409.91619 0 1256300 -409.9162 -409.9162 -0.7603863 -2.5474575 1.4956467 -1.2293481 -409.9162 0 1256400 -409.9162 -409.9162 -0.65582841 -0.42707655 -1.1920333 -0.34837533 -409.9162 0 1256500 -409.9162 -409.9162 -0.37027763 -0.39072594 -0.38275254 -0.3373544 -409.9162 0 1256600 -409.9162 -409.9162 0.0075990799 0.0095902982 0.0077932576 0.005413684 -409.9162 0 1256700 -409.9162 -409.9162 5.2017778e-05 -4.3843103e-05 0.00011314216 8.6754275e-05 -409.9162 0 1256800 -409.9162 -409.9162 6.3697461e-08 6.8660352e-08 5.3672657e-08 6.8759373e-08 -409.9162 0 1256900 -409.9162 -409.9162 -3.0325576e-08 2.268124e-08 -8.6845838e-08 -2.6812129e-08 -409.9162 0 1257000 -409.9162 -409.9162 2.1666186e-10 -7.1208551e-10 -1.1687242e-09 2.5307953e-09 -409.9162 0 1257021 -409.9162 -409.9162 3.5677258e-09 9.079556e-10 4.8059737e-09 4.989248e-09 -409.9162 0 Loop time of 0.778486 on 1 procs for 931 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915606314 -409.916196478 -409.916196478 Force two-norm initial, final = 0.344546 6.0973e-12 Force max component initial, final = 0.314167 4.27331e-12 Final line search alpha, max atom move = 1 4.27331e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64816 | 0.64816 | 0.64816 | 0.0 | 83.26 Neigh | 0.011599 | 0.011599 | 0.011599 | 0.0 | 1.49 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 3.12 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.13 Other | | 0.09317 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257021 -409.89804 -409.89804 129.51443 5.2529806 50.581454 332.70887 -409.89804 0 1257100 -409.89839 -409.89839 -23.310019 -43.575955 20.596912 -46.951013 -409.89839 0 1257200 -409.8984 -409.8984 0.2987588 0.16794532 0.2524048 0.47592627 -409.8984 0 1257300 -409.8984 -409.8984 -0.2438932 -0.16377691 0.26527549 -0.83317817 -409.8984 0 1257400 -409.8984 -409.8984 0.0015139554 -0.061421665 0.07963182 -0.013668288 -409.8984 0 1257500 -409.8984 -409.8984 0.00012541832 0.00029580873 8.7144859e-05 -6.6986185e-06 -409.8984 0 1257600 -409.8984 -409.8984 6.0239542e-06 6.0951553e-06 6.9948271e-06 4.9818801e-06 -409.8984 0 1257637 -409.8984 -409.8984 -5.3625687e-09 -8.1203469e-08 -7.5133332e-08 1.4024909e-07 -409.8984 0 Loop time of 0.520222 on 1 procs for 616 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.898038171 -409.898397217 -409.898397217 Force two-norm initial, final = 0.295905 2.75293e-10 Force max component initial, final = 0.28501 1.2014e-10 Final line search alpha, max atom move = 1 1.2014e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41138 | 0.41138 | 0.41138 | 0.0 | 79.08 Neigh | 0.023328 | 0.023328 | 0.023328 | 0.0 | 4.48 Comm | 0.016643 | 0.016643 | 0.016643 | 0.0 | 3.20 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.13 Other | | 0.06811 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 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 = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257637 -409.89454 -409.89454 79.414287 48.22382 26.308093 163.71095 -409.89454 0 1257700 -409.89466 -409.89466 -3.5211076 -0.86975246 -3.1662703 -6.5273001 -409.89466 0 1257800 -409.89467 -409.89467 0.80133236 -5.5517739 1.7304597 6.2253113 -409.89467 0 1257900 -409.89467 -409.89467 -0.08570415 1.2533644 -1.0065511 -0.50392576 -409.89467 0 1258000 -409.89467 -409.89467 -0.0067411462 -0.015390302 0.00055023344 -0.0053833699 -409.89467 0 1258100 -409.89467 -409.89467 2.0993289e-06 9.5369594e-05 6.853343e-05 -0.00015760504 -409.89467 0 1258173 -409.89467 -409.89467 -3.3494793e-08 -4.7955191e-08 -2.4816157e-08 -2.7713032e-08 -409.89467 0 Loop time of 0.417733 on 1 procs for 536 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894543012 -409.894670592 -409.894670592 Force two-norm initial, final = 0.151785 1.15061e-10 Force max component initial, final = 0.140257 4.10868e-11 Final line search alpha, max atom move = 1 4.10868e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34668 | 0.34668 | 0.34668 | 0.0 | 82.99 Neigh | 0.0092466 | 0.0092466 | 0.0092466 | 0.0 | 2.21 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 3.31 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.14 Other | | 0.04732 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258173 -409.90385 -409.90385 -66.206582 -46.367517 -18.912309 -133.33992 -409.90385 0 1258200 -409.90393 -409.90393 15.817861 -0.82721822 36.809348 11.471454 -409.90393 0 1258300 -409.90394 -409.90394 -0.15335543 -0.22731436 -0.19124393 -0.041507998 -409.90394 0 1258400 -409.90394 -409.90394 -0.23810243 -0.086150105 -0.32734021 -0.30081698 -409.90394 0 1258500 -409.90394 -409.90394 -0.00058071445 -0.00099831285 -0.00053438984 -0.00020944065 -409.90394 0 1258600 -409.90394 -409.90394 7.6563375e-08 5.1276911e-07 4.7131965e-07 -7.5439863e-07 -409.90394 0 1258700 -409.90394 -409.90394 -1.9554507e-09 -9.3351578e-11 -3.7641031e-09 -2.0088975e-09 -409.90394 0 1258729 -409.90394 -409.90394 -4.7552259e-10 -4.0950452e-10 3.1190167e-09 -4.1360799e-09 -409.90394 0 Loop time of 0.383769 on 1 procs for 556 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903848485 -409.903940184 -409.903940184 Force two-norm initial, final = 0.12744 5.03504e-12 Force max component initial, final = 0.114244 3.5437e-12 Final line search alpha, max atom move = 1 3.5437e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.324 | 0.324 | 0.324 | 0.0 | 84.43 Neigh | 0.0058432 | 0.0058432 | 0.0058432 | 0.0 | 1.52 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 3.28 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.15 Other | | 0.04069 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258729 -409.92624 -409.92624 -77.472685 68.589281 -38.400102 -262.60723 -409.92624 0 1258800 -409.92656 -409.92656 0.060937131 0.75427018 0.94179124 -1.51325 -409.92656 0 1258900 -409.92657 -409.92657 2.1065174 3.6721855 0.86695166 1.7804149 -409.92657 0 1259000 -409.92657 -409.92657 0.70042357 -0.31714213 2.5830353 -0.16462248 -409.92657 0 1259100 -409.92657 -409.92657 -0.16913076 -0.27465412 -0.27008731 0.037349151 -409.92657 0 1259200 -409.92657 -409.92657 -0.011412546 -0.048414608 -0.0049770858 0.019154056 -409.92657 0 1259300 -409.92657 -409.92657 -0.00037433787 0.00043087587 -0.0010109657 -0.00054292374 -409.92657 0 1259400 -409.92657 -409.92657 -0.0002604751 -0.00012650008 -0.00042098533 -0.0002339399 -409.92657 0 1259500 -409.92657 -409.92657 -5.9487525e-07 -1.1887287e-06 -7.7934301e-07 1.8344592e-07 -409.92657 0 1259559 -409.92657 -409.92657 -9.540642e-09 -1.5998956e-08 -6.6054383e-09 -6.0175315e-09 -409.92657 0 Loop time of 0.874049 on 1 procs for 830 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.926244744 -409.926568596 -409.926568596 Force two-norm initial, final = 0.244868 1.76568e-11 Force max component initial, final = 0.224985 1.37051e-11 Final line search alpha, max atom move = 1 1.37051e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71779 | 0.71779 | 0.71779 | 0.0 | 82.12 Neigh | 0.012493 | 0.012493 | 0.012493 | 0.0 | 1.43 Comm | 0.020346 | 0.020346 | 0.020346 | 0.0 | 2.33 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.11 Other | | 0.1223 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259559 -409.96007 -409.96007 -109.06679 127.56423 -58.696033 -396.06857 -409.96007 0 1259600 -409.96078 -409.96078 3.4114868 7.1705252 -9.845614 12.909549 -409.96078 0 1259700 -409.96081 -409.96081 0.8700205 0.46980331 1.0561712 1.084087 -409.96081 0 1259800 -409.96081 -409.96081 -0.44577059 -0.7057354 -0.11594389 -0.51563249 -409.96081 0 1259900 -409.96081 -409.96081 0.013047324 -0.25076422 -0.083411322 0.37331751 -409.96081 0 1260000 -409.96081 -409.96081 -0.0027303538 -0.0024276957 -0.00052617514 -0.0052371905 -409.96081 0 1260100 -409.96081 -409.96081 -1.3845339e-05 0.00011936402 -2.6034341e-05 -0.0001348657 -409.96081 0 1260200 -409.96081 -409.96081 -1.1067609e-06 -1.3249243e-06 -8.7693109e-07 -1.1184274e-06 -409.96081 0 1260300 -409.96081 -409.96081 -6.3219306e-09 3.1253214e-09 3.5393412e-08 -5.7484525e-08 -409.96081 0 1260335 -409.96081 -409.96081 -2.8668941e-08 -6.995329e-08 -1.8971547e-08 2.9180154e-09 -409.96081 0 Loop time of 0.51836 on 1 procs for 776 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.960067164 -409.96081022 -409.96081022 Force two-norm initial, final = 0.374876 6.47463e-11 Force max component initial, final = 0.3393 5.99145e-11 Final line search alpha, max atom move = 1 5.99145e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42788 | 0.42788 | 0.42788 | 0.0 | 82.55 Neigh | 0.016187 | 0.016187 | 0.016187 | 0.0 | 3.12 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 3.45 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.15 Other | | 0.05546 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260335 -410.00439 -410.00439 -140.79192 171.65652 -77.424722 -516.60754 -410.00439 0 1260400 -410.00566 -410.00566 4.9004673 3.0212974 5.5644972 6.1156074 -410.00566 0 1260500 -410.00568 -410.00568 -1.1507211 -1.3904998 -3.0542646 0.99260106 -410.00568 0 1260600 -410.00568 -410.00568 0.055404094 -0.21530042 0.18337981 0.1981329 -410.00568 0 1260700 -410.00568 -410.00568 0.085721092 0.15658321 0.24548836 -0.14490829 -410.00568 0 1260795 -410.00568 -410.00568 -0.047833491 -0.083096953 0.064447449 -0.12485097 -410.00568 0 Loop time of 0.394006 on 1 procs for 460 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.004393478 -410.005676168 -410.005676168 Force two-norm initial, final = 0.490512 0.000162183 Force max component initial, final = 0.442513 0.000106954 Final line search alpha, max atom move = 1 0.000106954 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2971 | 0.2971 | 0.2971 | 0.0 | 75.40 Neigh | 0.015986 | 0.015986 | 0.015986 | 0.0 | 4.06 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 3.03 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.0684 | | | 17.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260795 -410.05837 -410.05837 -216.76609 111.23621 -115.23473 -646.29973 -410.05837 0 1260800 -410.05969 -410.05969 -130.29585 -268.66894 374.7032 -496.9218 -410.05969 0 1260900 -410.06039 -410.06039 -2.8654169 5.3285765 -8.3784336 -5.5463936 -410.06039 0 1261000 -410.0604 -410.0604 0.74552071 0.77641538 0.27661225 1.1835345 -410.0604 0 1261100 -410.0604 -410.0604 0.94383783 1.6011194 1.0812169 0.14917718 -410.0604 0 1261200 -410.0604 -410.0604 -0.67359555 -0.54993716 -0.8326514 -0.6381981 -410.0604 0 1261272 -410.0604 -410.0604 -0.01649761 -0.13852178 0.038410115 0.050618832 -410.0604 0 Loop time of 0.518032 on 1 procs for 477 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.058371925 -410.060399207 -410.060399207 Force two-norm initial, final = 0.595845 0.000132945 Force max component initial, final = 0.553526 0.000118599 Final line search alpha, max atom move = 1 0.000118599 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4077 | 0.4077 | 0.4077 | 0.0 | 78.70 Neigh | 0.027194 | 0.027194 | 0.027194 | 0.0 | 5.25 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 2.52 Output | 0.016202 | 0.016202 | 0.016202 | 0.0 | 3.13 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.05336 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261272 -410.12059 -410.12059 -190.57604 226.19293 -109.13848 -688.78257 -410.12059 0 1261300 -410.12303 -410.12303 -99.787543 -19.59993 -188.35218 -91.410517 -410.12303 0 1261400 -410.12325 -410.12325 -3.9324644 -2.9142197 -7.7571018 -1.1260717 -410.12325 0 1261500 -410.12326 -410.12326 0.19096334 1.6308463 -0.45592451 -0.6020318 -410.12326 0 1261600 -410.12326 -410.12326 0.15688777 0.40648266 -0.10660178 0.17078242 -410.12326 0 1261700 -410.12326 -410.12326 0.24253442 0.37984405 0.063035152 0.28472407 -410.12326 0 1261785 -410.12326 -410.12326 -0.0052098219 -0.0043017591 -0.006990918 -0.0043367885 -410.12326 0 Loop time of 0.376609 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.120587635 -410.123258608 -410.123258608 Force two-norm initial, final = 0.654737 8.73352e-06 Force max component initial, final = 0.589792 5.98521e-06 Final line search alpha, max atom move = 1 5.98521e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29942 | 0.29942 | 0.29942 | 0.0 | 79.50 Neigh | 0.022997 | 0.022997 | 0.022997 | 0.0 | 6.11 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 3.65 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.16 Other | | 0.03975 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261785 -410.18796 -410.18796 -203.00423 242.20048 -117.48499 -733.72819 -410.18796 0 1261800 -410.19063 -410.19063 -62.623886 -156.34668 -47.665758 16.140775 -410.19063 0 1261900 -410.19099 -410.19099 -0.47053426 -7.4079385 -3.2875834 9.283919 -410.19099 0 1262000 -410.191 -410.191 1.5501243 2.0260779 1.80575 0.81854512 -410.191 0 1262100 -410.191 -410.191 0.73370002 1.022005 0.68979907 0.48929598 -410.191 0 1262200 -410.191 -410.191 -0.28177798 -0.57270362 -0.83406562 0.5614353 -410.191 0 1262300 -410.191 -410.191 -0.022414199 -0.16283656 0.036724058 0.058869901 -410.191 0 1262400 -410.191 -410.191 -0.025445437 0.02265442 -0.076546654 -0.022444078 -410.191 0 1262500 -410.191 -410.191 -0.00089903077 0.0014955242 -0.0033395775 -0.00085303902 -410.191 0 1262600 -410.191 -410.191 -3.0095372e-05 -3.8329302e-05 -4.3844778e-05 -8.1120349e-06 -410.191 0 1262700 -410.191 -410.191 -8.60372e-08 8.3729432e-10 -5.0547229e-08 -2.0840166e-07 -410.191 0 1262761 -410.191 -410.191 -4.4821055e-09 -5.5399538e-09 -4.5717053e-09 -3.3346575e-09 -410.191 0 Loop time of 0.860122 on 1 procs for 976 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187959705 -410.190998759 -410.190998759 Force two-norm initial, final = 0.697743 8.25383e-12 Force max component initial, final = 0.628141 4.74054e-12 Final line search alpha, max atom move = 1 4.74054e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70884 | 0.70884 | 0.70884 | 0.0 | 82.41 Neigh | 0.035878 | 0.035878 | 0.035878 | 0.0 | 4.17 Comm | 0.024198 | 0.024198 | 0.024198 | 0.0 | 2.81 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.12 Other | | 0.08995 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262761 -410.25601 -410.25601 -201.72735 243.30907 -119.12252 -729.36862 -410.25601 0 1262800 -410.25856 -410.25856 -16.358806 -19.251556 -14.01025 -15.814614 -410.25856 0 1262900 -410.2587 -410.2587 -0.59680657 10.303774 -13.731164 1.6369709 -410.2587 0 1263000 -410.2587 -410.2587 -0.51974815 -0.52083428 -0.72958758 -0.3088226 -410.2587 0 1263100 -410.2587 -410.2587 0.016074409 0.049645491 -0.0030001701 0.0015779045 -410.2587 0 1263200 -410.2587 -410.2587 -0.00020986776 0.00068875711 0.00036936305 -0.0016877234 -410.2587 0 1263210 -410.2587 -410.2587 -0.00015352896 -0.0032033045 0.0026176648 0.00012505273 -410.2587 0 Loop time of 0.322425 on 1 procs for 449 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256010015 -410.258697574 -410.258697574 Force two-norm initial, final = 0.694413 3.60633e-06 Force max component initial, final = 0.624268 2.74049e-06 Final line search alpha, max atom move = 1 2.74049e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24678 | 0.24678 | 0.24678 | 0.0 | 76.54 Neigh | 0.029975 | 0.029975 | 0.029975 | 0.0 | 9.30 Comm | 0.012239 | 0.012239 | 0.012239 | 0.0 | 3.80 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.13 Other | | 0.03291 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263210 -410.31728 -410.31728 -178.10733 226.03148 -112.10575 -648.24771 -410.31728 0 1263300 -410.31944 -410.31944 0.78822115 -0.25411599 0.059993849 2.5587856 -410.31944 0 1263400 -410.31945 -410.31945 1.8556342 0.46817588 4.2977185 0.80100836 -410.31945 0 1263500 -410.31945 -410.31945 0.27076523 0.038257909 0.59320161 0.18083617 -410.31945 0 1263600 -410.31945 -410.31945 -0.0038158046 0.037262655 -0.0082225403 -0.040487529 -410.31945 0 1263700 -410.31945 -410.31945 -6.9343326e-05 -7.7565679e-05 -6.4623794e-05 -6.5840504e-05 -410.31945 0 1263800 -410.31945 -410.31945 -2.3033656e-08 -9.8385625e-09 -5.2716762e-08 -6.5456428e-09 -410.31945 0 1263837 -410.31945 -410.31945 -4.2061015e-08 -1.4940896e-08 -2.8356016e-08 -8.2886133e-08 -410.31945 0 Loop time of 0.596513 on 1 procs for 627 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317279022 -410.319454631 -410.319454631 Force two-norm initial, final = 0.621166 7.70658e-11 Force max component initial, final = 0.554735 7.09413e-11 Final line search alpha, max atom move = 1 7.09413e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5068 | 0.5068 | 0.5068 | 0.0 | 84.96 Neigh | 0.02202 | 0.02202 | 0.02202 | 0.0 | 3.69 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 2.77 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.11 Other | | 0.05039 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263837 -410.36541 -410.36541 -121.59063 209.26177 -69.25239 -504.78127 -410.36541 0 1263900 -410.36667 -410.36667 4.7131112 0.70504058 8.817178 4.6171152 -410.36667 0 1264000 -410.36672 -410.36672 -0.40829079 1.4551929 -3.298881 0.61881576 -410.36672 0 1264100 -410.36672 -410.36672 0.49588252 2.0847775 0.6127156 -1.2098456 -410.36672 0 1264200 -410.36672 -410.36672 -0.25420877 1.278707 -1.8774505 -0.16388283 -410.36672 0 1264300 -410.36672 -410.36672 0.25129921 0.26085457 0.19498113 0.29806194 -410.36672 0 1264400 -410.36672 -410.36672 0.072859157 0.16558457 0.027057635 0.02593527 -410.36672 0 1264500 -410.36672 -410.36672 0.012883672 0.0075515856 0.016335597 0.014763833 -410.36672 0 1264600 -410.36672 -410.36672 -1.0737382e-05 -4.7620902e-05 1.4441273e-05 9.6748425e-07 -410.36672 0 1264700 -410.36672 -410.36672 -2.9370444e-06 -2.4745064e-06 -2.1251298e-06 -4.2114971e-06 -410.36672 0 1264711 -410.36672 -410.36672 1.2911486e-06 1.391307e-06 1.5365462e-06 9.4559246e-07 -410.36672 0 Loop time of 0.74057 on 1 procs for 874 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365407453 -410.366717843 -410.366717843 Force two-norm initial, final = 0.491016 2.10593e-09 Force max component initial, final = 0.431896 1.31465e-09 Final line search alpha, max atom move = 1 1.31465e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60421 | 0.60421 | 0.60421 | 0.0 | 81.59 Neigh | 0.026895 | 0.026895 | 0.026895 | 0.0 | 3.63 Comm | 0.042374 | 0.042374 | 0.042374 | 0.0 | 5.72 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.11 Other | | 0.06608 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264711 -410.39529 -410.39529 -19.226137 183.7512 -44.797805 -196.6318 -410.39529 0 1264800 -410.39567 -410.39567 2.2330084 2.600007 1.5305489 2.5684692 -410.39567 0 1264900 -410.39567 -410.39567 -0.016241281 -0.024060965 0.12127362 -0.1459365 -410.39567 0 1265000 -410.39567 -410.39567 0.0045510842 0.003949098 0.0049729263 0.0047312284 -410.39567 0 1265100 -410.39567 -410.39567 4.5336093e-07 -2.7474344e-06 -2.7819634e-06 6.8894806e-06 -410.39567 0 1265200 -410.39567 -410.39567 2.7899287e-08 1.5268525e-08 3.4234444e-08 3.4194892e-08 -410.39567 0 1265281 -410.39567 -410.39567 -2.3698312e-09 -1.2498194e-09 -7.2469037e-09 1.3872296e-09 -410.39567 0 Loop time of 0.451233 on 1 procs for 570 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39528676 -410.39566977 -410.39566977 Force two-norm initial, final = 0.24595 8.13669e-12 Force max component initial, final = 0.168223 6.2002e-12 Final line search alpha, max atom move = 1 6.2002e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36379 | 0.36379 | 0.36379 | 0.0 | 80.62 Neigh | 0.010735 | 0.010735 | 0.010735 | 0.0 | 2.38 Comm | 0.033239 | 0.033239 | 0.033239 | 0.0 | 7.37 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.12 Other | | 0.04282 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265281 -410.40157 -410.40157 25.667468 79.837145 -37.87508 35.040338 -410.40157 0 1265300 -410.40158 -410.40158 2.3314632 7.8865846 0.25560355 -1.1477986 -410.40158 0 1265400 -410.40158 -410.40158 0.35132103 1.4967357 -0.71626953 0.27349689 -410.40158 0 1265500 -410.40158 -410.40158 -0.028079621 0.083997205 -0.46703272 0.29879666 -410.40158 0 1265600 -410.40158 -410.40158 -0.018787123 -0.29564855 -0.091771617 0.3310588 -410.40158 0 1265700 -410.40158 -410.40158 -0.00018560289 -0.0027852369 0.0033582588 -0.0011298306 -410.40158 0 1265800 -410.40158 -410.40158 -2.3625094e-05 -1.544622e-05 -1.9851589e-05 -3.5577472e-05 -410.40158 0 1265805 -410.40158 -410.40158 8.2310721e-06 2.1503025e-05 9.5154488e-05 -9.1964297e-05 -410.40158 0 Loop time of 0.344165 on 1 procs for 524 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401566102 -410.401583944 -410.401583944 Force two-norm initial, final = 0.0834928 1.15187e-07 Force max component initial, final = 0.0683012 8.14106e-08 Final line search alpha, max atom move = 1 8.14106e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29305 | 0.29305 | 0.29305 | 0.0 | 85.15 Neigh | 0.0027585 | 0.0027585 | 0.0027585 | 0.0 | 0.80 Comm | 0.01134 | 0.01134 | 0.01134 | 0.0 | 3.29 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.15 Other | | 0.03642 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265805 -410.38297 -410.38297 10.894487 -51.840033 -20.933445 105.45694 -410.38297 0 1265900 -410.38312 -410.38312 1.8071249 2.4707671 -0.0048997701 2.9555072 -410.38312 0 1266000 -410.38312 -410.38312 0.66440989 0.041952789 1.6624728 0.2888041 -410.38312 0 1266100 -410.38312 -410.38312 0.23124882 0.54930421 -0.080982734 0.22542498 -410.38312 0 1266200 -410.38312 -410.38312 0.094010612 -0.019060154 0.34757403 -0.04648204 -410.38312 0 1266300 -410.38312 -410.38312 -0.00086133844 -0.00094434541 -0.0015613545 -7.8315438e-05 -410.38312 0 1266400 -410.38312 -410.38312 3.777348e-06 3.7366272e-06 3.7030671e-06 3.8923495e-06 -410.38312 0 1266500 -410.38312 -410.38312 1.9195847e-08 1.5444917e-08 2.8596344e-08 1.3546281e-08 -410.38312 0 1266600 -410.38312 -410.38312 -8.4449132e-11 -3.6315465e-09 2.0911207e-09 1.2870784e-09 -410.38312 0 1266650 -410.38312 -410.38312 5.6845987e-10 1.6961173e-09 2.1843523e-10 -2.091729e-10 -410.38312 0 Loop time of 1.03147 on 1 procs for 845 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382973493 -410.383117698 -410.383117698 Force two-norm initial, final = 0.115572 1.8853e-12 Force max component initial, final = 0.0902207 1.45115e-12 Final line search alpha, max atom move = 1 1.45115e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91089 | 0.91089 | 0.91089 | 0.0 | 88.31 Neigh | 0.0029891 | 0.0029891 | 0.0029891 | 0.0 | 0.29 Comm | 0.050137 | 0.050137 | 0.050137 | 0.0 | 4.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.06644 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266650 -410.34113 -410.34113 78.354213 -130.44751 14.429661 351.08049 -410.34113 0 1266700 -410.34198 -410.34198 -49.119455 -90.412665 -5.3369678 -51.608732 -410.34198 0 1266800 -410.34201 -410.34201 -1.2416334 -1.1353377 -1.2403124 -1.3492501 -410.34201 0 1266900 -410.34202 -410.34202 0.4751692 -1.2600264 0.67382292 2.0117111 -410.34202 0 1267000 -410.34202 -410.34202 -0.30680549 0.27663765 -0.46257846 -0.73447567 -410.34202 0 1267100 -410.34202 -410.34202 -0.35828211 -0.41521804 -0.3065548 -0.35307348 -410.34202 0 1267200 -410.34202 -410.34202 0.0097899371 0.014618655 0.004222222 0.010528934 -410.34202 0 1267300 -410.34202 -410.34202 4.9618321e-05 -0.00013868378 2.9278005e-05 0.00025826074 -410.34202 0 1267400 -410.34202 -410.34202 2.8000827e-06 2.9832236e-06 2.6780612e-06 2.7389634e-06 -410.34202 0 1267500 -410.34202 -410.34202 4.3590452e-09 -2.3197621e-09 7.1973427e-09 8.1995549e-09 -410.34202 0 1267543 -410.34202 -410.34202 -2.7720919e-09 -3.2977616e-09 -4.5487801e-09 -4.6973413e-10 -410.34202 0 Loop time of 0.822667 on 1 procs for 893 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341129895 -410.342017204 -410.342017204 Force two-norm initial, final = 0.343769 6.54283e-12 Force max component initial, final = 0.300361 3.89173e-12 Final line search alpha, max atom move = 1 3.89173e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6767 | 0.6767 | 0.6767 | 0.0 | 82.26 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 3.48 Comm | 0.024993 | 0.024993 | 0.024993 | 0.0 | 3.04 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.13 Other | | 0.09112 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267543 -410.28143 -410.28143 164.91334 -201.98659 37.97492 658.75169 -410.28143 0 1267600 -410.28348 -410.28348 9.3682417 5.9945793 -10.920818 33.030964 -410.28348 0 1267700 -410.28352 -410.28352 -1.0162529 -0.060438145 0.43193402 -3.4202544 -410.28352 0 1267800 -410.28352 -410.28352 -0.94221748 0.131952 -0.62220801 -2.3363964 -410.28352 0 1267900 -410.28352 -410.28352 -1.1591789 -1.5788409 -1.8904093 -0.0082864859 -410.28352 0 1268000 -410.28352 -410.28352 0.068215815 0.10209485 0.10116137 0.0013912176 -410.28352 0 1268100 -410.28352 -410.28352 -0.0012954125 -0.00053405095 -0.0027772797 -0.00057490667 -410.28352 0 1268200 -410.28352 -410.28352 0.00030210709 0.00052393093 0.00046056556 -7.8175226e-05 -410.28352 0 1268300 -410.28352 -410.28352 1.7926077e-08 -6.0703154e-08 9.7020684e-08 1.7460701e-08 -410.28352 0 1268400 -410.28352 -410.28352 1.2008084e-11 -2.4980517e-09 2.2031354e-09 3.3094063e-10 -410.28352 0 1268426 -410.28352 -410.28352 -3.5931539e-10 -9.1559578e-10 -5.0202845e-11 -1.1214753e-10 -410.28352 0 Loop time of 0.714148 on 1 procs for 883 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.28143294 -410.283523099 -410.283523099 Force two-norm initial, final = 0.617864 1.56165e-12 Force max component initial, final = 0.563618 7.83658e-13 Final line search alpha, max atom move = 1 7.83658e-13 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54732 | 0.54732 | 0.54732 | 0.0 | 76.64 Neigh | 0.066367 | 0.066367 | 0.066367 | 0.0 | 9.29 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 2.90 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.12 Other | | 0.07875 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268426 -410.21146 -410.21146 193.87443 -251.98232 50.954193 782.65143 -410.21146 0 1268500 -410.21434 -410.21434 26.01608 14.193425 91.800183 -27.945367 -410.21434 0 1268600 -410.21438 -410.21438 -0.90520258 -0.034024676 -2.2736526 -0.40793041 -410.21438 0 1268700 -410.21438 -410.21438 -0.706673 -0.66709707 -0.14623538 -1.3066865 -410.21438 0 1268800 -410.21438 -410.21438 0.08350799 0.55189818 0.23203811 -0.53341232 -410.21438 0 1268900 -410.21438 -410.21438 -0.063473167 -0.1137392 0.27651788 -0.35319818 -410.21438 0 1269000 -410.21438 -410.21438 0.0061026355 0.021964873 -0.030944832 0.027287865 -410.21438 0 1269070 -410.21438 -410.21438 -0.031625834 -0.042668278 -0.020896889 -0.031312333 -410.21438 0 Loop time of 0.50172 on 1 procs for 644 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211464894 -410.214378921 -410.214378921 Force two-norm initial, final = 0.7376 4.98811e-05 Force max component initial, final = 0.669717 3.65269e-05 Final line search alpha, max atom move = 1 3.65269e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41944 | 0.41944 | 0.41944 | 0.0 | 83.60 Neigh | 0.017842 | 0.017842 | 0.017842 | 0.0 | 3.56 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 3.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.13 Other | | 0.04785 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269070 -410.13701 -410.13701 235.8866 -248.40792 90.939498 865.12821 -410.13701 0 1269100 -410.14026 -410.14026 1.4022654 9.2498265 9.9028552 -14.945885 -410.14026 0 1269200 -410.14045 -410.14045 -2.500594 5.5382798 -0.67066894 -12.369393 -410.14045 0 1269300 -410.14046 -410.14046 0.032660225 1.8241185 -0.89221194 -0.83392593 -410.14046 0 1269400 -410.14046 -410.14046 0.41810974 0.56027523 0.44653377 0.24752023 -410.14046 0 1269500 -410.14046 -410.14046 0.022262959 0.047422343 -0.02211812 0.041484654 -410.14046 0 1269600 -410.14046 -410.14046 0.011178585 0.034198201 -0.025589515 0.024927069 -410.14046 0 1269700 -410.14046 -410.14046 0.0039821839 0.005684404 0.0036228684 0.0026392792 -410.14046 0 1269800 -410.14046 -410.14046 -1.2367947e-05 -1.258499e-05 -1.2182131e-05 -1.2336721e-05 -410.14046 0 1269900 -410.14046 -410.14046 3.112413e-08 -3.5545749e-08 3.9325127e-08 8.9593011e-08 -410.14046 0 1270000 -410.14046 -410.14046 -2.0727377e-09 -2.7655642e-09 -1.7558784e-09 -1.6967706e-09 -410.14046 0 1270024 -410.14046 -410.14046 -3.8397701e-09 -2.60991e-09 -3.2643945e-09 -5.6450057e-09 -410.14046 0 Loop time of 0.724017 on 1 procs for 954 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13701224 -410.140456646 -410.140456646 Force two-norm initial, final = 0.809655 6.24463e-12 Force max component initial, final = 0.740416 4.83036e-12 Final line search alpha, max atom move = 1 4.83036e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5734 | 0.5734 | 0.5734 | 0.0 | 79.20 Neigh | 0.033708 | 0.033708 | 0.033708 | 0.0 | 4.66 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 5.53 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.14 Other | | 0.07566 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270024 -410.18296 -410.18296 -133.77723 -21.854572 99.052093 -478.52921 -410.18296 0 1270100 -410.18406 -410.18406 27.076713 21.972277 29.825147 29.432714 -410.18406 0 1270200 -410.18407 -410.18407 -0.95506397 -1.4716905 -0.70332326 -0.69017811 -410.18407 0 1270300 -410.18407 -410.18407 -0.31062385 -0.27257711 -0.4228681 -0.23642634 -410.18407 0 1270400 -410.18407 -410.18407 0.17487267 0.14204573 0.27520313 0.10736916 -410.18407 0 1270500 -410.18407 -410.18407 0.21696974 0.27958912 0.16895569 0.20236442 -410.18407 0 1270600 -410.18407 -410.18407 0.035508784 0.031628744 0.033382311 0.041515297 -410.18407 0 1270700 -410.18407 -410.18407 0.010195912 -0.0080555102 0.03983284 -0.001189594 -410.18407 0 1270800 -410.18407 -410.18407 6.2648238e-05 0.0013775193 -0.00013376863 -0.001055806 -410.18407 0 1270860 -410.18407 -410.18407 1.7407524e-05 1.4962027e-05 1.1820315e-05 2.5440228e-05 -410.18407 0 Loop time of 0.587815 on 1 procs for 836 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182955212 -410.18406622 -410.18406622 Force two-norm initial, final = 0.438013 3.14534e-08 Force max component initial, final = 0.409631 2.17796e-08 Final line search alpha, max atom move = 1 2.17796e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49122 | 0.49122 | 0.49122 | 0.0 | 83.57 Neigh | 0.013581 | 0.013581 | 0.013581 | 0.0 | 2.31 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 3.34 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.14 Other | | 0.06242 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270860 -410.11124 -410.11124 224.01706 -261.61392 117.2755 816.3896 -410.11124 0 1270900 -410.11419 -410.11419 -11.77857 -71.876325 19.221994 17.318622 -410.11419 0 1271000 -410.11428 -410.11428 1.5587146 14.047537 -13.607999 4.2366061 -410.11428 0 1271100 -410.11429 -410.11429 0.19889934 -0.98468675 0.49401409 1.0873707 -410.11429 0 1271200 -410.11429 -410.11429 0.06373499 0.14821584 0.12173594 -0.078746815 -410.11429 0 1271300 -410.11429 -410.11429 -0.00037809538 -0.00079958448 0.002827944 -0.0031626457 -410.11429 0 1271400 -410.11429 -410.11429 0.0001514159 -0.00010211737 0.00068093879 -0.00012457372 -410.11429 0 1271500 -410.11429 -410.11429 7.4574614e-07 2.4084319e-06 2.0403012e-06 -2.2114948e-06 -410.11429 0 1271600 -410.11429 -410.11429 -2.3251169e-08 1.4932845e-07 -1.5654319e-07 -6.2538757e-08 -410.11429 0 1271700 -410.11429 -410.11429 4.7002791e-09 1.0312725e-09 1.9220089e-08 -6.1505243e-09 -410.11429 0 1271783 -410.11429 -410.11429 1.0548578e-09 -6.6739742e-11 -9.0335328e-10 4.1346664e-09 -410.11429 0 Loop time of 0.634905 on 1 procs for 923 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.111240211 -410.114285834 -410.114285834 Force two-norm initial, final = 0.773186 3.89775e-12 Force max component initial, final = 0.69876 3.53834e-12 Final line search alpha, max atom move = 1 3.53834e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52139 | 0.52139 | 0.52139 | 0.0 | 82.12 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 3.80 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 3.40 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.14 Other | | 0.06669 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271783 -410.04563 -410.04563 215.1923 -242.97759 110.04445 778.51004 -410.04563 0 1271800 -410.04801 -410.04801 -23.091251 -27.183861 -36.458649 -5.6312436 -410.04801 0 1271900 -410.04834 -410.04834 -7.6517728 -1.3509067 -5.5852078 -16.019204 -410.04834 0 1272000 -410.04835 -410.04835 -1.7645788 -1.9729518 -2.1528823 -1.1679022 -410.04835 0 1272100 -410.04835 -410.04835 -0.26010778 0.022191902 -0.93869164 0.1361764 -410.04835 0 1272200 -410.04835 -410.04835 0.10309888 0.075479887 0.1125272 0.12128954 -410.04835 0 1272300 -410.04835 -410.04835 0.014490466 0.012034415 0.02016627 0.011270712 -410.04835 0 1272400 -410.04835 -410.04835 5.0726193e-06 3.7628325e-06 -1.4607152e-05 2.6062178e-05 -410.04835 0 1272500 -410.04835 -410.04835 2.1623958e-07 3.4381471e-07 7.5537429e-08 2.2936659e-07 -410.04835 0 1272580 -410.04835 -410.04835 5.6085803e-09 -3.5136117e-09 2.4103567e-08 -3.7642141e-09 -410.04835 0 Loop time of 0.606034 on 1 procs for 797 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.04563103 -410.048348483 -410.048348483 Force two-norm initial, final = 0.735008 3.18504e-11 Force max component initial, final = 0.66647 2.06373e-11 Final line search alpha, max atom move = 1 2.06373e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50323 | 0.50323 | 0.50323 | 0.0 | 83.04 Neigh | 0.022908 | 0.022908 | 0.022908 | 0.0 | 3.78 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 3.20 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.14 Other | | 0.05951 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272580 -409.98844 -409.98844 236.09261 -128.8155 115.68084 721.41249 -409.98844 0 1272600 -409.99052 -409.99052 43.824572 -171.25696 122.2319 180.49878 -409.99052 0 1272700 -409.99073 -409.99073 -3.1465258 -8.2188077 -4.1407003 2.9199307 -409.99073 0 1272800 -409.99073 -409.99073 0.18524087 1.3745902 -0.51045286 -0.30841469 -409.99073 0 1272900 -409.99073 -409.99073 -0.32414091 0.076961893 0.24370975 -1.2930944 -409.99073 0 1273000 -409.99073 -409.99073 -0.022849626 -0.13524633 -0.097310374 0.16400783 -409.99073 0 1273100 -409.99073 -409.99073 1.9558435e-05 -0.00025819194 -0.0003249471 0.00064181435 -409.99073 0 1273200 -409.99073 -409.99073 1.492776e-05 1.5908419e-05 1.5461452e-05 1.341341e-05 -409.99073 0 1273300 -409.99073 -409.99073 -4.6132849e-08 1.5744071e-07 1.8319141e-07 -4.7903067e-07 -409.99073 0 1273361 -409.99073 -409.99073 5.8722414e-09 1.6020021e-09 1.1729607e-08 4.2851147e-09 -409.99073 0 Loop time of 0.563681 on 1 procs for 781 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.988435878 -409.990734006 -409.990734006 Force two-norm initial, final = 0.663716 1.4181e-11 Force max component initial, final = 0.61771 1.00452e-11 Final line search alpha, max atom move = 1 1.00452e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45559 | 0.45559 | 0.45559 | 0.0 | 80.82 Neigh | 0.030364 | 0.030364 | 0.030364 | 0.0 | 5.39 Comm | 0.018627 | 0.018627 | 0.018627 | 0.0 | 3.30 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.14 Other | | 0.05818 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273361 -409.94181 -409.94181 157.20022 -180.94067 77.148663 575.39265 -409.94181 0 1273400 -409.9432 -409.9432 -9.1573415 -8.0981475 -17.285266 -2.088611 -409.9432 0 1273500 -409.94327 -409.94327 -0.85784776 -6.9235288 5.6021567 -1.2521711 -409.94327 0 1273600 -409.94327 -409.94327 0.036551604 -0.024457254 0.087118112 0.046993954 -409.94327 0 1273700 -409.94327 -409.94327 0.010928634 0.012467507 0.010507049 0.0098113446 -409.94327 0 1273800 -409.94327 -409.94327 5.4039287e-07 5.6441194e-07 5.4354004e-07 5.1322663e-07 -409.94327 0 1273900 -409.94327 -409.94327 -5.3059447e-09 -1.00712e-08 2.1487224e-09 -7.9953567e-09 -409.94327 0 1273979 -409.94327 -409.94327 1.3219669e-10 -5.1426245e-09 1.1831315e-09 4.356083e-09 -409.94327 0 Loop time of 0.439384 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.941809849 -409.943270138 -409.943270138 Force two-norm initial, final = 0.542465 6.20924e-12 Force max component initial, final = 0.492785 4.40558e-12 Final line search alpha, max atom move = 1 4.40558e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3581 | 0.3581 | 0.3581 | 0.0 | 81.50 Neigh | 0.018075 | 0.018075 | 0.018075 | 0.0 | 4.11 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 3.50 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.14 Other | | 0.0471 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273979 -409.90589 -409.90589 121.773 -132.48081 58.057892 439.74192 -409.90589 0 1274000 -409.90666 -409.90666 -26.350356 -37.392275 -25.122345 -16.53645 -409.90666 0 1274100 -409.90675 -409.90675 -7.7489588 -5.4551139 -6.7630811 -11.028681 -409.90675 0 1274200 -409.90675 -409.90675 0.11980234 0.059494538 -0.53591049 0.83582298 -409.90675 0 1274300 -409.90675 -409.90675 0.10028537 0.2499936 0.053796844 -0.0029343231 -409.90675 0 1274400 -409.90675 -409.90675 -0.019568561 -0.076852581 0.02389321 -0.0057463131 -409.90675 0 1274500 -409.90675 -409.90675 1.9788631e-06 0.0010798007 -0.0014656394 0.00039177533 -409.90675 0 1274600 -409.90675 -409.90675 3.423171e-06 -5.4442816e-06 8.3403804e-06 7.3734142e-06 -409.90675 0 1274700 -409.90675 -409.90675 -1.0530358e-06 -9.3004955e-07 -1.6451572e-06 -5.8390047e-07 -409.90675 0 1274800 -409.90675 -409.90675 -2.6183092e-10 3.6330038e-09 -1.8951763e-09 -2.5233202e-09 -409.90675 0 1274842 -409.90675 -409.90675 -4.7173562e-09 -5.5486972e-09 -4.5830098e-09 -4.0203617e-09 -409.90675 0 Loop time of 0.581301 on 1 procs for 863 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905892273 -409.906746323 -409.906746323 Force two-norm initial, final = 0.412921 9.86529e-12 Force max component initial, final = 0.376666 4.75382e-12 Final line search alpha, max atom move = 1 4.75382e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48744 | 0.48744 | 0.48744 | 0.0 | 83.85 Neigh | 0.01255 | 0.01255 | 0.01255 | 0.0 | 2.16 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 3.30 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.14 Other | | 0.06111 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274842 -409.88202 -409.88202 127.06416 -70.364584 57.310979 394.24609 -409.88202 0 1274900 -409.88253 -409.88253 -1.1131785 -7.774199 4.7739487 -0.33928525 -409.88253 0 1275000 -409.88254 -409.88254 0.43417886 2.4017483 0.40936162 -1.5085734 -409.88254 0 1275100 -409.88254 -409.88254 -0.21040846 0.67486359 -0.46468327 -0.8414057 -409.88254 0 1275200 -409.88254 -409.88254 0.15535277 0.37073127 -0.0031499581 0.098477005 -409.88254 0 1275300 -409.88255 -409.88255 -0.040526916 -0.023623598 -0.0017994192 -0.096157729 -409.88255 0 1275367 -409.88255 -409.88255 0.00020165641 0.0011714837 -0.0014182576 0.00085174312 -409.88255 0 Loop time of 0.374192 on 1 procs for 525 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882018207 -409.882545057 -409.882545057 Force two-norm initial, final = 0.356366 2.7923e-06 Force max component initial, final = 0.337736 1.21509e-06 Final line search alpha, max atom move = 1 1.21509e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30254 | 0.30254 | 0.30254 | 0.0 | 80.85 Neigh | 0.017779 | 0.017779 | 0.017779 | 0.0 | 4.75 Comm | 0.013228 | 0.013228 | 0.013228 | 0.0 | 3.54 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.14 Other | | 0.04002 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275367 -409.87208 -409.87208 127.44368 85.735237 37.748418 258.84737 -409.87208 0 1275400 -409.8723 -409.8723 11.027839 8.4074165 11.455268 13.220834 -409.8723 0 1275500 -409.87233 -409.87233 -1.8218739 -5.1868319 2.3857402 -2.66453 -409.87233 0 1275600 -409.87233 -409.87233 -2.1808926 -3.9777202 -2.6252724 0.06031471 -409.87233 0 1275700 -409.87233 -409.87233 -0.46064481 -1.0264249 -0.74776182 0.39225226 -409.87233 0 1275800 -409.87233 -409.87233 -0.024614851 -0.022318909 -0.0012835704 -0.050242075 -409.87233 0 1275900 -409.87233 -409.87233 -0.070083164 -0.1076022 -0.042297168 -0.060350126 -409.87233 0 1276000 -409.87233 -409.87233 -0.059496705 0.11773922 -0.12197034 -0.174259 -409.87233 0 1276100 -409.87233 -409.87233 0.019751871 0.045595105 0.030901961 -0.017241451 -409.87233 0 1276200 -409.87233 -409.87233 1.933212e-06 5.8624554e-06 -1.7628809e-06 1.7000616e-06 -409.87233 0 1276283 -409.87233 -409.87233 7.0291723e-08 1.4979485e-07 5.7935898e-08 3.1444238e-09 -409.87233 0 Loop time of 0.744341 on 1 procs for 916 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.872077152 -409.87232817 -409.87232817 Force two-norm initial, final = 0.24164 6.94041e-10 Force max component initial, final = 0.22177 1.71338e-10 Final line search alpha, max atom move = 1 1.71338e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59367 | 0.59367 | 0.59367 | 0.0 | 79.76 Neigh | 0.015155 | 0.015155 | 0.015155 | 0.0 | 2.04 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 2.95 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.13 Other | | 0.1124 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276283 -409.87522 -409.87522 -35.102247 -45.512734 -7.2531424 -52.540865 -409.87522 0 1276300 -409.87525 -409.87525 2.1261373 5.9159396 1.5836094 -1.1211372 -409.87525 0 1276400 -409.87525 -409.87525 0.16012479 -2.5020099 1.4765614 1.5058228 -409.87525 0 1276500 -409.87525 -409.87525 1.4203301 1.6885943 0.72755317 1.844843 -409.87525 0 1276600 -409.87525 -409.87525 -0.34637062 -1.0322147 -0.49829592 0.49139877 -409.87525 0 1276700 -409.87525 -409.87525 0.032495736 -0.26840981 0.058923229 0.30697379 -409.87525 0 1276800 -409.87525 -409.87525 0.0042293911 0.0057818402 0.005274856 0.0016314769 -409.87525 0 1276900 -409.87525 -409.87525 -0.0005009249 -0.00024728528 -0.00053338795 -0.00072210148 -409.87525 0 1277000 -409.87525 -409.87525 5.9240773e-07 0.00012663064 -0.00013063854 5.7851242e-06 -409.87525 0 1277100 -409.87525 -409.87525 2.4825323e-09 2.2959639e-10 6.0222587e-10 6.6157748e-09 -409.87525 0 1277158 -409.87525 -409.87525 -1.3966306e-08 -3.5061136e-08 -8.2987865e-10 -6.0079043e-09 -409.87525 0 Loop time of 0.741672 on 1 procs for 875 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875220823 -409.875249262 -409.875249262 Force two-norm initial, final = 0.0632769 3.08183e-11 Force max component initial, final = 0.0450198 3.00422e-11 Final line search alpha, max atom move = 1 3.00422e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63429 | 0.63429 | 0.63429 | 0.0 | 85.52 Neigh | 0.0092587 | 0.0092587 | 0.0092587 | 0.0 | 1.25 Comm | 0.035176 | 0.035176 | 0.035176 | 0.0 | 4.74 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.12 Other | | 0.06192 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277158 -409.89144 -409.89144 -71.835485 13.163587 -26.942792 -201.72725 -409.89144 0 1277200 -409.89162 -409.89162 -0.097535067 -6.6456422 5.6828608 0.67017618 -409.89162 0 1277300 -409.89163 -409.89163 -0.78307794 0.39113082 -1.5167103 -1.2236544 -409.89163 0 1277400 -409.89163 -409.89163 -0.297474 -1.099281 0.089878326 0.11698066 -409.89163 0 1277500 -409.89163 -409.89163 0.73458442 1.1174031 0.78128854 0.3050616 -409.89163 0 1277600 -409.89163 -409.89163 0.00033834153 2.6167693e-05 0.00029754613 0.00069131076 -409.89163 0 1277700 -409.89163 -409.89163 -1.4283401e-06 -1.0485195e-06 -1.3057984e-06 -1.9307023e-06 -409.89163 0 1277715 -409.89163 -409.89163 3.2733153e-07 7.495658e-07 5.6717557e-07 -3.3474679e-07 -409.89163 0 Loop time of 0.402287 on 1 procs for 557 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891441751 -409.891628929 -409.891628929 Force two-norm initial, final = 0.182562 1.15401e-09 Force max component initial, final = 0.172846 6.42196e-10 Final line search alpha, max atom move = 1 6.42196e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33692 | 0.33692 | 0.33692 | 0.0 | 83.75 Neigh | 0.0095015 | 0.0095015 | 0.0095015 | 0.0 | 2.36 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 3.29 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.15 Other | | 0.04192 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277715 -409.91992 -409.91992 -92.784084 101.7028 -45.452084 -334.60297 -409.91992 0 1277800 -409.92044 -409.92044 15.655869 19.952578 25.74604 1.2689905 -409.92044 0 1277900 -409.92044 -409.92044 -0.69861778 -0.196938 -1.2480182 -0.6508971 -409.92044 0 1278000 -409.92044 -409.92044 -1.1932981 -0.98287833 -0.27731035 -2.3197057 -409.92044 0 1278100 -409.92044 -409.92044 -0.030422403 -0.019106258 -0.024653972 -0.047506977 -409.92044 0 1278149 -409.92044 -409.92044 -0.068981644 -0.0858059 -0.04486474 -0.076274293 -409.92044 0 Loop time of 0.434336 on 1 procs for 434 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.919917797 -409.920443772 -409.920443772 Force two-norm initial, final = 0.314725 0.000108109 Force max component initial, final = 0.286677 7.35033e-05 Final line search alpha, max atom move = 1 7.35033e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35777 | 0.35777 | 0.35777 | 0.0 | 82.37 Neigh | 0.016878 | 0.016878 | 0.016878 | 0.0 | 3.89 Comm | 0.027363 | 0.027363 | 0.027363 | 0.0 | 6.30 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.03181 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278149 -409.95955 -409.95955 -127.47851 147.08211 -63.675815 -465.84184 -409.95955 0 1278200 -409.96056 -409.96056 -2.3214972 -7.540325 3.650646 -3.0748125 -409.96056 0 1278300 -409.96058 -409.96058 1.3356021 1.4812333 0.39257702 2.132996 -409.96058 0 1278400 -409.96058 -409.96058 -0.277422 -0.41601774 -0.63258187 0.21633361 -409.96058 0 1278500 -409.96058 -409.96058 0.04852029 0.0073568873 0.24235487 -0.10415089 -409.96058 0 1278600 -409.96058 -409.96058 0.1475417 0.38846577 0.14236167 -0.088202329 -409.96058 0 1278700 -409.96058 -409.96058 0.023420078 0.030620256 0.043519932 -0.0038799533 -409.96058 0 1278800 -409.96058 -409.96058 0.0044071968 -0.0045829898 0.01153037 0.0062742103 -409.96058 0 1278900 -409.96058 -409.96058 0.00027366284 0.0016267167 -0.00026646645 -0.00053926169 -409.96058 0 1278915 -409.96058 -409.96058 0.00020197915 0.00051980731 -0.00022002814 0.00030615829 -409.96058 0 Loop time of 0.651539 on 1 procs for 766 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.959553101 -409.960582945 -409.960582945 Force two-norm initial, final = 0.43956 1.16699e-06 Force max component initial, final = 0.399081 4.45204e-07 Final line search alpha, max atom move = 1 4.45204e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52514 | 0.52514 | 0.52514 | 0.0 | 80.60 Neigh | 0.014874 | 0.014874 | 0.014874 | 0.0 | 2.28 Comm | 0.018827 | 0.018827 | 0.018827 | 0.0 | 2.89 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.09175 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278915 -410.00922 -410.00922 -172.03397 158.2233 -86.314285 -588.01093 -410.00922 0 1279000 -410.0109 -410.0109 4.3899988 11.487084 1.3332367 0.34967581 -410.0109 0 1279100 -410.01091 -410.01091 -0.077877702 0.1915247 0.082402847 -0.50756066 -410.01091 0 1279200 -410.01091 -410.01091 0.07320785 0.07137255 0.17764644 -0.029395438 -410.01091 0 1279300 -410.01091 -410.01091 0.11446583 0.19428897 0.055648886 0.09345962 -410.01091 0 1279400 -410.01091 -410.01091 0.0047062789 0.0047177263 0.0050673449 0.0043337655 -410.01091 0 1279500 -410.01091 -410.01091 3.8728006e-06 -1.3597626e-05 6.7204349e-06 1.8495593e-05 -410.01091 0 1279600 -410.01091 -410.01091 -3.8804295e-08 5.6997665e-08 -1.3586974e-07 -3.754081e-08 -410.01091 0 1279700 -410.01091 -410.01091 1.745576e-08 1.985765e-08 8.6469026e-09 2.3862726e-08 -410.01091 0 1279776 -410.01091 -410.01091 8.5369372e-09 -1.0992256e-08 1.3035536e-08 2.3567532e-08 -410.01091 0 Loop time of 0.624301 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00921787 -410.010913801 -410.010913801 Force two-norm initial, final = 0.549463 2.56063e-11 Force max component initial, final = 0.503676 2.01891e-11 Final line search alpha, max atom move = 1 2.01891e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5102 | 0.5102 | 0.5102 | 0.0 | 81.72 Neigh | 0.025324 | 0.025324 | 0.025324 | 0.0 | 4.06 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 3.43 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.14 Other | | 0.06634 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279776 -410.0686 -410.0686 -203.05474 175.65675 -103.05799 -681.76297 -410.0686 0 1279800 -410.07071 -410.07071 41.919566 73.312614 5.5278061 46.918277 -410.07071 0 1279900 -410.07088 -410.07088 -0.84758098 -0.11957401 -2.2374369 -0.18573207 -410.07088 0 1280000 -410.07088 -410.07088 -0.37738988 -0.6172112 0.10002486 -0.6149833 -410.07088 0 1280100 -410.07088 -410.07088 -0.23706691 -0.29653699 -0.41589947 0.0012357073 -410.07088 0 1280200 -410.07088 -410.07088 0.35143214 0.5264151 0.36330962 0.16457171 -410.07088 0 1280300 -410.07088 -410.07088 0.00018603788 -0.0027107956 -0.00029824005 0.0035671493 -410.07088 0 1280400 -410.07088 -410.07088 -0.00084472587 -0.0014953612 -0.0008931629 -0.00014565355 -410.07088 0 1280500 -410.07088 -410.07088 -4.4602231e-08 -1.4155142e-06 -1.7567254e-06 3.0384329e-06 -410.07088 0 1280600 -410.07088 -410.07088 2.0202974e-08 1.7421071e-08 2.0609759e-08 2.2578092e-08 -410.07088 0 1280680 -410.07088 -410.07088 -9.4574777e-10 9.6048313e-10 -4.20456e-10 -3.3772704e-09 -410.07088 0 Loop time of 0.654082 on 1 procs for 904 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.068597495 -410.070877645 -410.070877645 Force two-norm initial, final = 0.636106 3.98258e-12 Force max component initial, final = 0.583878 2.8927e-12 Final line search alpha, max atom move = 1 2.8927e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54663 | 0.54663 | 0.54663 | 0.0 | 83.57 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 2.82 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 3.26 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.14 Other | | 0.06661 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280680 -410.13485 -410.13485 -246.28131 200.43882 -106.98777 -832.29498 -410.13485 0 1280700 -410.13755 -410.13755 77.754059 134.66117 10.047212 88.5538 -410.13755 0 1280800 -410.13793 -410.13793 2.9679247 0.18888842 8.075641 0.63924474 -410.13793 0 1280900 -410.13794 -410.13794 5.0753502 4.5503874 5.5252456 5.1504178 -410.13794 0 1281000 -410.13794 -410.13794 -2.0743258 -1.4001358 -1.2588808 -3.5639608 -410.13794 0 1281100 -410.13794 -410.13794 -1.1970487 -0.79272782 -1.386134 -1.4122843 -410.13794 0 1281161 -410.13794 -410.13794 -0.0025403836 -0.013454644 -0.00099583814 0.0068293311 -410.13794 0 Loop time of 0.675301 on 1 procs for 481 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.134848943 -410.13793943 -410.13793943 Force two-norm initial, final = 0.766519 2.18042e-05 Force max component initial, final = 0.712657 1.15155e-05 Final line search alpha, max atom move = 1 1.15155e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57575 | 0.57575 | 0.57575 | 0.0 | 85.26 Neigh | 0.023823 | 0.023823 | 0.023823 | 0.0 | 3.53 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 1.78 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.07 Other | | 0.06316 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281161 -410.20504 -410.20504 -253.31528 209.01935 -110.81422 -858.15097 -410.20504 0 1281200 -410.2082 -410.2082 -8.4422472 -3.0100806 -6.9370029 -15.379658 -410.2082 0 1281300 -410.20834 -410.20834 -0.65420347 0.22694073 -2.8328828 0.64333164 -410.20834 0 1281400 -410.20835 -410.20835 -0.17971057 -0.164209 -0.18783578 -0.18708691 -410.20835 0 1281500 -410.20835 -410.20835 -0.020739637 0.059681792 -0.024516689 -0.097384014 -410.20835 0 1281524 -410.20835 -410.20835 0.00088513448 0.0062263891 0.0064772469 -0.010048233 -410.20835 0 Loop time of 0.293109 on 1 procs for 363 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205035763 -410.208346366 -410.208346366 Force two-norm initial, final = 0.790876 2.3213e-05 Force max component initial, final = 0.734627 8.60342e-06 Final line search alpha, max atom move = 1 8.60342e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22942 | 0.22942 | 0.22942 | 0.0 | 78.27 Neigh | 0.025012 | 0.025012 | 0.025012 | 0.0 | 8.53 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 3.47 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.13 Other | | 0.02806 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281524 -410.2733 -410.2733 -199.58829 231.60532 -105.27372 -725.09648 -410.2733 0 1281600 -410.27593 -410.27593 -6.904348 -13.785992 3.4020459 -10.329098 -410.27593 0 1281700 -410.27598 -410.27598 -0.15329813 -0.30523872 0.44546872 -0.60012439 -410.27598 0 1281800 -410.27598 -410.27598 -0.078021365 -0.090305527 -0.081472644 -0.062285923 -410.27598 0 1281900 -410.27598 -410.27598 -0.00017270272 -1.6535544e-05 1.6792252e-05 -0.00051836487 -410.27598 0 1282000 -410.27598 -410.27598 -1.7156523e-05 -1.3976996e-05 -1.6414632e-05 -2.1077942e-05 -410.27598 0 1282058 -410.27598 -410.27598 3.8213253e-09 7.5814198e-09 1.3877496e-08 -9.9949397e-09 -410.27598 0 Loop time of 0.440579 on 1 procs for 534 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273298149 -410.275979323 -410.275979323 Force two-norm initial, final = 0.686496 1.90235e-11 Force max component initial, final = 0.620582 1.18761e-11 Final line search alpha, max atom move = 1 1.18761e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36256 | 0.36256 | 0.36256 | 0.0 | 82.29 Neigh | 0.025099 | 0.025099 | 0.025099 | 0.0 | 5.70 Comm | 0.013474 | 0.013474 | 0.013474 | 0.0 | 3.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.13 Other | | 0.03877 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282058 -410.33218 -410.33218 -148.15733 229.55199 -65.587257 -608.43672 -410.33218 0 1282100 -410.33403 -410.33403 -38.785164 -28.008006 -64.817331 -23.530154 -410.33403 0 1282200 -410.33417 -410.33417 0.713756 -9.6378921 14.975101 -3.1959404 -410.33417 0 1282300 -410.33417 -410.33417 -0.32515272 -0.7292879 2.5888258 -2.834996 -410.33417 0 1282400 -410.33417 -410.33417 -0.0058270957 -0.16298917 0.099149321 0.046358562 -410.33417 0 1282500 -410.33417 -410.33417 0.091318677 0.18729472 0.0042784693 0.082382838 -410.33417 0 1282600 -410.33417 -410.33417 0.010855582 0.0090200909 0.019181778 0.0043648752 -410.33417 0 1282700 -410.33417 -410.33417 -0.030878882 -0.025921134 -0.021752746 -0.044962767 -410.33417 0 1282800 -410.33417 -410.33417 -1.4085007e-05 0.00071488339 0.0015376173 -0.0022947557 -410.33417 0 1282900 -410.33417 -410.33417 -7.3104001e-09 -2.1102217e-08 -3.5941373e-08 3.511239e-08 -410.33417 0 1283000 -410.33417 -410.33417 -2.1905445e-09 8.5325515e-09 -6.4762698e-09 -8.6279151e-09 -410.33417 0 1283100 -410.33417 -410.33417 -9.9620561e-10 -5.0410502e-10 -8.646597e-10 -1.6198521e-09 -410.33417 0 1283103 -410.33417 -410.33417 1.3802393e-09 -2.4624886e-09 3.5953847e-09 3.0078218e-09 -410.33417 0 Loop time of 0.755679 on 1 procs for 1045 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332178411 -410.334173295 -410.334173295 Force two-norm initial, final = 0.58383 4.84202e-12 Force max component initial, final = 0.520643 3.07638e-12 Final line search alpha, max atom move = 1 3.07638e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6064 | 0.6064 | 0.6064 | 0.0 | 80.25 Neigh | 0.044192 | 0.044192 | 0.044192 | 0.0 | 5.85 Comm | 0.026413 | 0.026413 | 0.026413 | 0.0 | 3.50 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.14 Other | | 0.07738 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283103 -410.37631 -410.37631 -35.420435 240.82989 -14.494604 -332.59659 -410.37631 0 1283200 -410.37713 -410.37713 0.99604247 2.0315306 -8.1364407 9.0930374 -410.37713 0 1283300 -410.37714 -410.37714 -0.5698467 -4.0378985 2.958164 -0.62980561 -410.37714 0 1283400 -410.37714 -410.37714 -1.0165994 -1.224776 -0.019697591 -1.8053247 -410.37714 0 1283500 -410.37715 -410.37715 0.48747215 0.4733257 -0.31079181 1.2998826 -410.37715 0 1283600 -410.37715 -410.37715 0.027652625 -0.010018379 0.030123125 0.062853129 -410.37715 0 1283700 -410.37715 -410.37715 0.00053909676 -9.4343683e-05 0.00065718111 0.0010544529 -410.37715 0 1283800 -410.37715 -410.37715 2.8405937e-05 1.4790724e-05 3.9633477e-05 3.079361e-05 -410.37715 0 1283900 -410.37715 -410.37715 2.0016059e-08 2.1287633e-09 7.6258447e-08 -1.8339032e-08 -410.37715 0 1284000 -410.37715 -410.37715 5.4126432e-09 1.0032828e-08 1.1211803e-08 -5.0067018e-09 -410.37715 0 1284100 -410.37715 -410.37715 5.9627677e-09 3.146688e-09 8.0806873e-09 6.6609278e-09 -410.37715 0 1284200 -410.37715 -410.37715 2.8066972e-09 1.6750619e-09 5.9098629e-09 8.3516673e-10 -410.37715 0 1284300 -410.37715 -410.37715 -5.5978641e-09 -3.2730334e-09 -9.182361e-09 -4.3381978e-09 -410.37715 0 1284320 -410.37715 -410.37715 2.6267211e-11 -5.3474158e-10 -1.373919e-11 6.2728241e-10 -410.37715 0 Loop time of 0.850575 on 1 procs for 1217 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376305091 -410.377145245 -410.377145245 Force two-norm initial, final = 0.369697 1.26668e-12 Force max component initial, final = 0.284562 5.36771e-13 Final line search alpha, max atom move = 1 5.36771e-13 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70998 | 0.70998 | 0.70998 | 0.0 | 83.47 Neigh | 0.019514 | 0.019514 | 0.019514 | 0.0 | 2.29 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 3.36 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.03 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.15 Other | | 0.091 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284320 -410.39932 -410.39932 -22.843556 114.26406 -43.209659 -139.58507 -410.39932 0 1284400 -410.39956 -410.39956 -5.3976275 8.1248526 -16.772684 -7.5450516 -410.39956 0 1284500 -410.39957 -410.39957 -1.2238727 -1.4505534 -0.66100139 -1.5600633 -410.39957 0 1284600 -410.39957 -410.39957 0.68740427 0.65834098 0.77705798 0.62681386 -410.39957 0 1284700 -410.39957 -410.39957 0.13263758 -0.01589457 0.09138063 0.32242668 -410.39957 0 1284800 -410.39957 -410.39957 -0.0501892 -0.057928663 -0.066805237 -0.025833701 -410.39957 0 1284900 -410.39957 -410.39957 -0.079720559 -0.1026974 -0.069435894 -0.067028386 -410.39957 0 1285000 -410.39957 -410.39957 -0.052232555 -0.063285712 0.016989159 -0.11040111 -410.39957 0 1285100 -410.39957 -410.39957 0.00088343383 0.00074353946 0.00015959355 0.0017471685 -410.39957 0 1285200 -410.39957 -410.39957 1.8227261e-05 2.1445366e-05 1.8387545e-05 1.4848871e-05 -410.39957 0 1285246 -410.39957 -410.39957 -4.8589656e-06 -3.864397e-06 -2.1074428e-06 -8.6050569e-06 -410.39957 0 Loop time of 0.64226 on 1 procs for 926 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39931533 -410.399572407 -410.399572407 Force two-norm initial, final = 0.169638 9.80754e-09 Force max component initial, final = 0.119421 7.3625e-09 Final line search alpha, max atom move = 1 7.3625e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53231 | 0.53231 | 0.53231 | 0.0 | 82.88 Neigh | 0.019224 | 0.019224 | 0.019224 | 0.0 | 2.99 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 3.36 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.14 Other | | 0.06804 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285246 -410.39792 -410.39792 52.839362 38.299319 -5.4017893 125.62056 -410.39792 0 1285300 -410.39796 -410.39796 4.3029745 5.6511601 -4.7841689 12.041932 -410.39796 0 1285400 -410.39796 -410.39796 0.056241187 0.77435644 -1.4840391 0.87840623 -410.39796 0 1285500 -410.39796 -410.39796 0.48128252 0.9761379 -0.031660058 0.49936973 -410.39796 0 1285600 -410.39796 -410.39796 -0.71830746 -0.63952905 -0.62464487 -0.89074848 -410.39796 0 1285700 -410.39796 -410.39796 0.0010045158 0.0021880588 0.0092650006 -0.008439512 -410.39796 0 1285800 -410.39796 -410.39796 0.00023016891 -0.0009745644 -3.9174061e-05 0.0017042452 -410.39796 0 1285900 -410.39796 -410.39796 3.6605123e-07 5.3085939e-07 1.3895477e-06 -8.2225344e-07 -410.39796 0 1285969 -410.39796 -410.39796 1.2201415e-07 1.3927201e-07 1.2348372e-07 1.0328671e-07 -410.39796 0 Loop time of 0.506127 on 1 procs for 723 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397916003 -410.397961808 -410.397961808 Force two-norm initial, final = 0.114666 2.55709e-10 Force max component initial, final = 0.107468 1.19151e-10 Final line search alpha, max atom move = 1 1.19151e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42437 | 0.42437 | 0.42437 | 0.0 | 83.85 Neigh | 0.00899 | 0.00899 | 0.00899 | 0.0 | 1.78 Comm | 0.016787 | 0.016787 | 0.016787 | 0.0 | 3.32 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.14 Other | | 0.05511 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285969 -410.3718 -410.3718 32.60863 -95.886477 10.089358 183.62301 -410.3718 0 1286000 -410.3721 -410.3721 9.4647396 7.2621462 -3.6502199 24.782293 -410.3721 0 1286100 -410.37211 -410.37211 2.1887782 3.6346861 1.2525611 1.6790876 -410.37211 0 1286200 -410.37211 -410.37211 0.015160814 0.02723898 0.019672369 -0.0014289083 -410.37211 0 1286300 -410.37211 -410.37211 0.0014390677 0.00052248718 0.0016490096 0.0021457062 -410.37211 0 1286316 -410.37211 -410.37211 0.008008204 0.0051155187 0.008187542 0.010721551 -410.37211 0 Loop time of 0.250476 on 1 procs for 347 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371804928 -410.372106061 -410.372106061 Force two-norm initial, final = 0.192685 1.23849e-05 Force max component initial, final = 0.157095 9.17197e-06 Final line search alpha, max atom move = 1 9.17197e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20688 | 0.20688 | 0.20688 | 0.0 | 82.60 Neigh | 0.0078866 | 0.0078866 | 0.0078866 | 0.0 | 3.15 Comm | 0.0085187 | 0.0085187 | 0.0085187 | 0.0 | 3.40 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.14 Other | | 0.02678 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286316 -410.32429 -410.32429 76.803712 -193.73563 16.189384 407.95738 -410.32429 0 1286400 -410.32539 -410.32539 2.7937368 5.5925046 2.0863364 0.70236942 -410.32539 0 1286500 -410.32539 -410.32539 0.20182196 1.3505549 -3.5185864 2.7734974 -410.32539 0 1286600 -410.32539 -410.32539 -0.067324322 -0.0089727017 -0.081806425 -0.11119384 -410.32539 0 1286700 -410.32539 -410.32539 0.0026199506 0.0025185181 0.001952069 0.0033892647 -410.32539 0 1286759 -410.32539 -410.32539 5.5300228e-08 -1.2437689e-06 -1.3881526e-06 2.7978222e-06 -410.32539 0 Loop time of 0.31216 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324290481 -410.325391981 -410.325391981 Force two-norm initial, final = 0.410223 3.98609e-09 Force max component initial, final = 0.349029 2.39334e-09 Final line search alpha, max atom move = 1 2.39334e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25045 | 0.25045 | 0.25045 | 0.0 | 80.23 Neigh | 0.018781 | 0.018781 | 0.018781 | 0.0 | 6.02 Comm | 0.010853 | 0.010853 | 0.010853 | 0.0 | 3.48 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.14 Other | | 0.03157 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286759 -410.26191 -410.26191 170.0602 -234.92037 58.161929 686.93904 -410.26191 0 1286800 -410.26409 -410.26409 -7.5768889 -5.416335 -7.7368496 -9.5774821 -410.26409 0 1286900 -410.2642 -410.2642 -2.0434064 -3.1279066 -0.078696485 -2.9236162 -410.2642 0 1287000 -410.2642 -410.2642 -1.6230242 -3.0719291 -1.0662745 -0.73086903 -410.2642 0 1287100 -410.2642 -410.2642 0.37325588 -0.42191897 0.45626937 1.0854172 -410.2642 0 1287200 -410.2642 -410.2642 0.031764328 0.010563244 0.059804329 0.024925412 -410.2642 0 1287300 -410.2642 -410.2642 4.3418477e-05 -1.2510478e-05 0.00012809935 1.4666565e-05 -410.2642 0 1287400 -410.2642 -410.2642 2.1557132e-07 -9.5903942e-07 1.9440261e-06 -3.3827273e-07 -410.2642 0 1287500 -410.2642 -410.2642 1.2602138e-08 5.1241061e-08 3.5594743e-08 -4.9029391e-08 -410.2642 0 1287522 -410.2642 -410.2642 6.5154646e-10 -3.6886643e-11 -3.5321657e-11 2.0268477e-09 -410.2642 0 Loop time of 0.562086 on 1 procs for 763 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.261907674 -410.264204414 -410.264204414 Force two-norm initial, final = 0.652028 2.8478e-12 Force max component initial, final = 0.587751 1.73386e-12 Final line search alpha, max atom move = 1 1.73386e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45554 | 0.45554 | 0.45554 | 0.0 | 81.04 Neigh | 0.027665 | 0.027665 | 0.027665 | 0.0 | 4.92 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 3.46 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.13 Other | | 0.05852 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287522 -410.1913 -410.1913 219.93929 -245.67133 97.821512 807.66769 -410.1913 0 1287600 -410.19432 -410.19432 7.033391 45.334331 -29.960029 5.7258713 -410.19432 0 1287700 -410.19437 -410.19437 0.67755062 1.7006613 3.1307246 -2.7987341 -410.19437 0 1287800 -410.19437 -410.19437 -0.13913176 -0.062094339 -0.029871388 -0.32542955 -410.19437 0 1287900 -410.19437 -410.19437 -0.036203221 -0.072010233 -0.044507547 0.0079081167 -410.19437 0 1288000 -410.19437 -410.19437 0.00015793984 -0.0040344526 0.0066291456 -0.0021208735 -410.19437 0 1288100 -410.19437 -410.19437 4.5635787e-06 5.1762513e-05 -1.9167852e-05 -1.8903925e-05 -410.19437 0 1288200 -410.19437 -410.19437 6.8410319e-07 1.2975951e-06 3.1018629e-07 4.4452817e-07 -410.19437 0 1288300 -410.19437 -410.19437 -1.4525514e-07 -3.1552657e-07 -7.7186814e-08 -4.3052039e-08 -410.19437 0 1288400 -410.19437 -410.19437 -1.0038226e-08 -3.69127e-08 -1.1900013e-09 7.9880225e-09 -410.19437 0 1288404 -410.19437 -410.19437 -6.8171664e-09 8.6810434e-10 -2.4888841e-08 3.5692378e-09 -410.19437 0 Loop time of 0.623589 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.191304043 -410.194370654 -410.194370654 Force two-norm initial, final = 0.760654 2.28301e-11 Force max component initial, final = 0.691146 2.13005e-11 Final line search alpha, max atom move = 1 2.13005e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5104 | 0.5104 | 0.5104 | 0.0 | 81.85 Neigh | 0.025266 | 0.025266 | 0.025266 | 0.0 | 4.05 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 3.45 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.14 Other | | 0.06534 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288404 -410.11862 -410.11862 232.17135 -256.43764 103.81779 849.1339 -410.11862 0 1288500 -410.12191 -410.12191 -3.7664038 -4.3086728 -6.8708904 -0.11964812 -410.12191 0 1288600 -410.12192 -410.12192 -0.037754181 -0.10097743 0.09689651 -0.10918162 -410.12192 0 1288700 -410.12192 -410.12192 -0.46295507 0.1994821 -0.78955453 -0.79879279 -410.12192 0 1288800 -410.12192 -410.12192 -0.0016622912 -0.0042601208 -0.0091564843 0.0084297314 -410.12192 0 1288900 -410.12192 -410.12192 9.2130577e-05 -0.0011294313 0.00082370459 0.00058211847 -410.12192 0 1288938 -410.12192 -410.12192 8.9725224e-07 -6.7168756e-06 2.3120702e-05 -1.371207e-05 -410.12192 0 Loop time of 0.411467 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.118621101 -410.121920538 -410.121920538 Force two-norm initial, final = 0.798667 2.5231e-08 Force max component initial, final = 0.726766 1.97914e-08 Final line search alpha, max atom move = 1 1.97914e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32733 | 0.32733 | 0.32733 | 0.0 | 79.55 Neigh | 0.025736 | 0.025736 | 0.025736 | 0.0 | 6.25 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 3.59 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.14 Other | | 0.04296 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288938 -410.04891 -410.04891 227.4505 -247.45688 101.43337 828.375 -410.04891 0 1289000 -410.05193 -410.05193 -18.599082 -12.916964 -36.369818 -6.5104631 -410.05193 0 1289100 -410.05199 -410.05199 0.39419876 0.84094336 0.120656 0.22099691 -410.05199 0 1289200 -410.05199 -410.05199 1.2610869 -0.45489111 2.1048471 2.1333046 -410.05199 0 1289300 -410.05199 -410.05199 1.0105568 0.026087602 1.7456328 1.25995 -410.05199 0 1289400 -410.05199 -410.05199 -0.040233137 0.090237676 -0.15221455 -0.058722533 -410.05199 0 1289500 -410.05199 -410.05199 -0.011094236 -0.0093546919 -0.010083642 -0.013844375 -410.05199 0 1289600 -410.05199 -410.05199 -0.0022725742 -0.0032683378 0.00091182567 -0.0044612106 -410.05199 0 1289700 -410.05199 -410.05199 3.5900796e-05 -4.1830402e-05 0.00011025367 3.9279122e-05 -410.05199 0 1289752 -410.05199 -410.05199 1.4011727e-07 1.4444133e-07 1.5491655e-07 1.2099393e-07 -410.05199 0 Loop time of 0.593832 on 1 procs for 814 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048908838 -410.051986595 -410.051986595 Force two-norm initial, final = 0.777936 2.82514e-10 Force max component initial, final = 0.709144 1.32637e-10 Final line search alpha, max atom move = 1 1.32637e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49542 | 0.49542 | 0.49542 | 0.0 | 83.43 Neigh | 0.017941 | 0.017941 | 0.017941 | 0.0 | 3.02 Comm | 0.01911 | 0.01911 | 0.01911 | 0.0 | 3.22 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.13 Other | | 0.06041 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289752 -409.9863 -409.9863 226.19813 -190.20384 100.31574 768.48249 -409.9863 0 1289800 -409.98884 -409.98884 -1.6614951 1.667043 1.0142344 -7.6657628 -409.98884 0 1289900 -409.98894 -409.98894 2.7499163 8.2345285 -1.9846992 1.9999197 -409.98894 0 1290000 -409.98894 -409.98894 0.10581532 0.068309951 -0.24775819 0.4968942 -409.98894 0 1290100 -409.98894 -409.98894 0.073111744 0.21710528 0.06722693 -0.064996977 -409.98894 0 1290200 -409.98894 -409.98894 0.0054217134 -0.0011560014 -0.0074152349 0.024836376 -409.98894 0 1290300 -409.98894 -409.98894 0.00054408837 -0.00077906158 0.00041351854 0.0019978082 -409.98894 0 1290400 -409.98894 -409.98894 -1.1768612e-05 7.364154e-05 6.1588761e-07 -0.00010956326 -409.98894 0 1290482 -409.98894 -409.98894 1.1739712e-06 5.4906839e-06 1.3146211e-05 -1.5114982e-05 -409.98894 0 Loop time of 0.538886 on 1 procs for 730 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.986300599 -409.988937553 -409.988937553 Force two-norm initial, final = 0.713356 1.79402e-08 Force max component initial, final = 0.658007 1.29408e-08 Final line search alpha, max atom move = 1 1.29408e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43605 | 0.43605 | 0.43605 | 0.0 | 80.92 Neigh | 0.028846 | 0.028846 | 0.028846 | 0.0 | 5.35 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 3.47 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.13 Other | | 0.05442 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290482 -409.93418 -409.93418 175.56015 -196.50902 76.646323 646.54315 -409.93418 0 1290500 -409.93578 -409.93578 57.958252 92.860451 14.662199 66.352105 -409.93578 0 1290600 -409.93601 -409.93601 -2.063935 -2.7137477 -0.17712165 -3.3009358 -409.93601 0 1290700 -409.93601 -409.93601 1.0797336 2.1140732 0.25142023 0.87370741 -409.93601 0 1290800 -409.93601 -409.93601 -0.74405696 0.47148242 -0.45983479 -2.2438185 -409.93601 0 1290900 -409.93601 -409.93601 -0.18540488 -0.23787396 -0.24161735 -0.076723341 -409.93601 0 1291000 -409.93601 -409.93601 -6.2426252e-05 3.2744423e-05 0.00083644611 -0.0010564693 -409.93601 0 1291100 -409.93601 -409.93601 -3.8920307e-06 -2.757538e-06 -3.4199981e-06 -5.4985559e-06 -409.93601 0 1291200 -409.93601 -409.93601 2.2111844e-08 4.1288519e-08 6.357653e-09 1.868936e-08 -409.93601 0 1291240 -409.93601 -409.93601 -2.1422491e-08 -9.873492e-09 -2.852089e-08 -2.5873091e-08 -409.93601 0 Loop time of 0.55869 on 1 procs for 758 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.934178824 -409.936014461 -409.936014461 Force two-norm initial, final = 0.606941 3.66646e-11 Force max component initial, final = 0.553724 2.44294e-11 Final line search alpha, max atom move = 1 2.44294e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4633 | 0.4633 | 0.4633 | 0.0 | 82.93 Neigh | 0.017834 | 0.017834 | 0.017834 | 0.0 | 3.19 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 3.32 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.15 Other | | 0.05806 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291240 -409.89247 -409.89247 142.63472 -151.70951 61.182082 518.43157 -409.89247 0 1291300 -409.89361 -409.89361 -25.806829 -19.508169 -39.958464 -17.953854 -409.89361 0 1291400 -409.89363 -409.89363 0.31493971 3.2000462 -2.6088498 0.35362275 -409.89363 0 1291500 -409.89363 -409.89363 -0.27709676 -0.19230318 -0.21287624 -0.42611085 -409.89363 0 1291600 -409.89363 -409.89363 -0.23931013 -0.27035651 -0.16083749 -0.2867364 -409.89363 0 1291700 -409.89363 -409.89363 0.0010664283 0.037393545 0.0056050683 -0.039799329 -409.89363 0 1291800 -409.89363 -409.89363 6.9665531e-05 1.4035502e-05 0.00018961801 5.3430783e-06 -409.89363 0 1291801 -409.89363 -409.89363 -6.338794e-06 6.2988401e-05 -0.00012988181 4.7877026e-05 -409.89363 0 Loop time of 0.45183 on 1 procs for 561 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.892469927 -409.893630115 -409.893630115 Force two-norm initial, final = 0.484927 1.84868e-07 Force max component initial, final = 0.444079 1.11266e-07 Final line search alpha, max atom move = 1 1.11266e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35743 | 0.35743 | 0.35743 | 0.0 | 79.11 Neigh | 0.034327 | 0.034327 | 0.034327 | 0.0 | 7.60 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 3.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.13 Other | | 0.04432 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291801 -409.86265 -409.86265 153.83677 -91.435825 65.983477 486.96265 -409.86265 0 1291900 -409.86345 -409.86345 4.8592746 5.6425525 5.1662588 3.7690125 -409.86345 0 1292000 -409.86346 -409.86346 1.0591597 2.9011297 0.65413751 -0.3777881 -409.86346 0 1292100 -409.86346 -409.86346 0.060298359 0.21409584 0.21441669 -0.24761745 -409.86346 0 1292200 -409.86346 -409.86346 -0.0036924161 0.0008906164 -0.0045994094 -0.0073684553 -409.86346 0 1292232 -409.86346 -409.86346 -0.00013711349 0.00070607203 -0.00049725369 -0.00062015881 -409.86346 0 Loop time of 0.360384 on 1 procs for 431 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.862649632 -409.86345616 -409.86345616 Force two-norm initial, final = 0.440781 3.66819e-06 Force max component initial, final = 0.417179 9.38858e-07 Final line search alpha, max atom move = 1 9.38858e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28423 | 0.28423 | 0.28423 | 0.0 | 78.87 Neigh | 0.027412 | 0.027412 | 0.027412 | 0.0 | 7.61 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 3.42 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.13 Other | | 0.03587 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292232 -409.84613 -409.84613 131.72657 10.820309 47.029172 337.33024 -409.84613 0 1292300 -409.84652 -409.84652 -1.3697231 6.1902729 15.214549 -25.513992 -409.84652 0 1292400 -409.84653 -409.84653 1.9707999 -0.17212914 2.5504081 3.5341208 -409.84653 0 1292500 -409.84653 -409.84653 -0.40431079 -0.19247908 -0.21031361 -0.81013966 -409.84653 0 1292600 -409.84653 -409.84653 -0.032252984 -0.037427014 -0.024837487 -0.03449445 -409.84653 0 1292700 -409.84653 -409.84653 -0.00056737024 -0.00037940162 0.00044778836 -0.0017704974 -409.84653 0 1292800 -409.84653 -409.84653 -5.4693168e-05 -3.7108581e-05 -9.7966513e-05 -2.900441e-05 -409.84653 0 1292900 -409.84653 -409.84653 -3.6397845e-08 -1.2873111e-07 -8.8605123e-08 1.081427e-07 -409.84653 0 1293000 -409.84653 -409.84653 -3.6549611e-10 1.4195576e-08 -2.0537062e-08 5.2449973e-09 -409.84653 0 1293100 -409.84653 -409.84653 -1.0806682e-08 -1.5970914e-08 -7.4412697e-09 -9.0078609e-09 -409.84653 0 1293123 -409.84653 -409.84653 -1.9722201e-09 -1.0250437e-09 -4.4149344e-09 -4.7668212e-10 -409.84653 0 Loop time of 0.678449 on 1 procs for 891 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.846128087 -409.846530109 -409.846530109 Force two-norm initial, final = 0.299975 4.20169e-12 Force max component initial, final = 0.289029 3.78323e-12 Final line search alpha, max atom move = 1 3.78323e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56748 | 0.56748 | 0.56748 | 0.0 | 83.64 Neigh | 0.013785 | 0.013785 | 0.013785 | 0.0 | 2.03 Comm | 0.02113 | 0.02113 | 0.02113 | 0.0 | 3.11 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.14 Other | | 0.07491 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293123 -409.84325 -409.84325 33.730672 41.677775 4.7124783 54.801763 -409.84325 0 1293200 -409.84328 -409.84328 -3.7083972 -4.0028239 -3.3809964 -3.7413713 -409.84328 0 1293300 -409.84328 -409.84328 1.8761683 1.7407138 1.3332413 2.5545498 -409.84328 0 1293400 -409.84328 -409.84328 0.072484117 0.12157951 0.36755767 -0.27168483 -409.84328 0 1293500 -409.84328 -409.84328 -0.021760261 -0.066783059 0.039133071 -0.037630795 -409.84328 0 1293600 -409.84328 -409.84328 0.0005638687 -0.013620568 0.032092831 -0.016780657 -409.84328 0 1293700 -409.84328 -409.84328 4.8535207e-05 4.647631e-05 4.8814618e-05 5.0314693e-05 -409.84328 0 1293800 -409.84328 -409.84328 -1.177372e-08 -3.8233214e-08 -1.1971787e-07 1.2262993e-07 -409.84328 0 1293900 -409.84328 -409.84328 -5.562272e-08 -7.451292e-08 -8.3038452e-08 -9.3167891e-09 -409.84328 0 1293965 -409.84328 -409.84328 -8.4507835e-09 -4.7970629e-09 -7.9107445e-10 -1.9764213e-08 -409.84328 0 Loop time of 0.606957 on 1 procs for 842 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.843254917 -409.843284817 -409.843284817 Force two-norm initial, final = 0.062887 2.22289e-11 Force max component initial, final = 0.0469604 1.69364e-11 Final line search alpha, max atom move = 1 1.69364e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50776 | 0.50776 | 0.50776 | 0.0 | 83.66 Neigh | 0.0039361 | 0.0039361 | 0.0039361 | 0.0 | 0.65 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 3.06 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.14 Other | | 0.0757 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293965 -409.85282 -409.85282 -72.844306 -59.126247 -16.946496 -142.46018 -409.85282 0 1294000 -409.85292 -409.85292 -2.0264851 -5.1025896 0.87679142 -1.8536571 -409.85292 0 1294100 -409.85292 -409.85292 0.097303938 -0.39048031 0.52011035 0.16228177 -409.85292 0 1294200 -409.85292 -409.85292 0.020961772 0.018121704 -0.0014300601 0.046193672 -409.85292 0 1294300 -409.85292 -409.85292 0.027653699 0.024552494 0.058828255 -0.00041965095 -409.85292 0 1294400 -409.85292 -409.85292 -0.00013234014 -7.4253125e-05 -0.00015605674 -0.00016671055 -409.85292 0 1294500 -409.85292 -409.85292 -1.655702e-05 -1.4813723e-05 -2.3591416e-05 -1.1265922e-05 -409.85292 0 1294600 -409.85292 -409.85292 -4.3225578e-08 -1.3555395e-07 1.2298887e-07 -1.1711166e-07 -409.85292 0 1294700 -409.85292 -409.85292 -1.019194e-07 -1.6598293e-07 -9.5397982e-08 -4.4377292e-08 -409.85292 0 1294762 -409.85292 -409.85292 -2.1447812e-09 -2.9163608e-09 -1.4030017e-09 -2.1149811e-09 -409.85292 0 Loop time of 0.574655 on 1 procs for 797 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.852822302 -409.852924145 -409.852924145 Force two-norm initial, final = 0.13847 4.07744e-12 Force max component initial, final = 0.12208 2.49907e-12 Final line search alpha, max atom move = 1 2.49907e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48283 | 0.48283 | 0.48283 | 0.0 | 84.02 Neigh | 0.0060139 | 0.0060139 | 0.0060139 | 0.0 | 1.05 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 3.13 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.15 Other | | 0.06679 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294762 -409.87572 -409.87572 -75.453231 75.236229 -32.677844 -268.91808 -409.87572 0 1294800 -409.87604 -409.87604 5.3950563 7.6995556 2.5911245 5.8944887 -409.87604 0 1294900 -409.87606 -409.87606 0.63288664 0.64551934 -0.39061747 1.6437581 -409.87606 0 1295000 -409.87606 -409.87606 0.37509307 0.75711381 0.16336423 0.20480118 -409.87606 0 1295100 -409.87606 -409.87606 0.19300548 0.25527476 0.36409511 -0.040353427 -409.87606 0 1295200 -409.87606 -409.87606 -0.00017589147 0.0029495536 -0.0056474857 0.0021702577 -409.87606 0 1295300 -409.87606 -409.87606 1.3211855e-06 4.1421476e-05 1.5515754e-05 -5.2973673e-05 -409.87606 0 1295400 -409.87606 -409.87606 9.708321e-07 1.5680286e-06 9.973659e-08 1.2447311e-06 -409.87606 0 1295500 -409.87606 -409.87606 2.6357366e-08 -6.2455505e-11 3.1147278e-08 4.7987276e-08 -409.87606 0 1295600 -409.87606 -409.87606 -3.2356141e-10 8.1473254e-09 -1.9283299e-09 -7.1896798e-09 -409.87606 0 1295632 -409.87606 -409.87606 -5.3323223e-09 -1.1199919e-08 6.6950163e-11 -4.8639978e-09 -409.87606 0 Loop time of 0.686843 on 1 procs for 870 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875720351 -409.876058626 -409.876058626 Force two-norm initial, final = 0.251074 1.05856e-11 Force max component initial, final = 0.230431 9.59572e-12 Final line search alpha, max atom move = 1 9.59572e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56135 | 0.56135 | 0.56135 | 0.0 | 81.73 Neigh | 0.014198 | 0.014198 | 0.014198 | 0.0 | 2.07 Comm | 0.030612 | 0.030612 | 0.030612 | 0.0 | 4.46 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.13 Other | | 0.07962 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295632 -409.91026 -409.91026 -112.46661 121.54928 -49.717922 -409.23118 -409.91026 0 1295700 -409.91103 -409.91103 5.6464138 1.8849471 13.482179 1.5721157 -409.91103 0 1295800 -409.91105 -409.91105 -0.68097364 -1.1361229 -1.1312433 0.22444531 -409.91105 0 1295900 -409.91105 -409.91105 0.70679372 1.1366337 0.43090673 0.55284073 -409.91105 0 1296000 -409.91105 -409.91105 0.18466672 0.16066201 0.18582444 0.2075137 -409.91105 0 1296100 -409.91105 -409.91105 0.0022198829 -0.014890427 -0.029551289 0.051101364 -409.91105 0 1296200 -409.91105 -409.91105 2.0551696e-05 2.4546231e-06 -2.3828285e-06 6.1583293e-05 -409.91105 0 1296300 -409.91105 -409.91105 8.3248935e-06 4.1435436e-06 1.1203068e-05 9.6280688e-06 -409.91105 0 1296400 -409.91105 -409.91105 -1.9738632e-08 -2.521684e-08 -1.319253e-08 -2.0806525e-08 -409.91105 0 1296493 -409.91105 -409.91105 1.8405905e-08 4.2138961e-09 2.2607659e-08 2.839616e-08 -409.91105 0 Loop time of 0.635275 on 1 procs for 861 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.910260942 -409.911046892 -409.911046892 Force two-norm initial, final = 0.383589 3.18149e-11 Force max component initial, final = 0.350635 2.43318e-11 Final line search alpha, max atom move = 1 2.43318e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51641 | 0.51641 | 0.51641 | 0.0 | 81.29 Neigh | 0.027711 | 0.027711 | 0.027711 | 0.0 | 4.36 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 3.43 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.15 Other | | 0.06828 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296493 -409.95568 -409.95568 -145.5777 163.23964 -65.003485 -534.96925 -409.95568 0 1296500 -409.95665 -409.95665 -19.92348 -35.030919 -32.671438 7.9319173 -409.95665 0 1296600 -409.95704 -409.95704 -6.7135935 -2.0603183 -3.1965648 -14.883897 -409.95704 0 1296700 -409.95704 -409.95704 0.068731743 0.13196943 -0.042642012 0.11686781 -409.95704 0 1296800 -409.95704 -409.95704 -0.0029628156 -0.11325009 0.059352418 0.045009225 -409.95704 0 1296900 -409.95704 -409.95704 0.0240418 0.011265819 0.042908011 0.017951569 -409.95704 0 1297000 -409.95704 -409.95704 -0.00048144572 -0.00043895317 -0.00050997787 -0.00049540612 -409.95704 0 1297079 -409.95704 -409.95704 -1.5828204e-07 -3.1925676e-07 -1.0862954e-07 -4.6959822e-08 -409.95704 0 Loop time of 0.417679 on 1 procs for 586 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.955675417 -409.95703757 -409.95703757 Force two-norm initial, final = 0.502578 1.49351e-09 Force max component initial, final = 0.458316 2.76784e-10 Final line search alpha, max atom move = 1 2.76784e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33547 | 0.33547 | 0.33547 | 0.0 | 80.32 Neigh | 0.022945 | 0.022945 | 0.022945 | 0.0 | 5.49 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 3.54 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.15 Other | | 0.04372 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297079 -410.01092 -410.01092 -196.29505 154.07391 -88.400974 -654.55809 -410.01092 0 1297100 -410.01279 -410.01279 -152.10865 -156.03499 -201.51184 -98.779106 -410.01279 0 1297200 -410.01299 -410.01299 -0.25655984 1.2210728 -1.8002438 -0.19050857 -410.01299 0 1297300 -410.01299 -410.01299 0.28153813 -2.2721624 2.5879448 0.52883202 -410.01299 0 1297400 -410.01299 -410.01299 0.73310651 1.0053129 0.59254536 0.60146123 -410.01299 0 1297500 -410.01299 -410.01299 -0.065465392 -0.080905542 0.06866431 -0.18415494 -410.01299 0 1297600 -410.01299 -410.01299 -0.018795492 -0.033034139 -0.016879711 -0.0064726253 -410.01299 0 1297700 -410.01299 -410.01299 -0.00018271082 -0.0018422537 0.00096861876 0.00032550246 -410.01299 0 1297800 -410.01299 -410.01299 2.1681142e-05 -0.0002690131 -0.00026875278 0.00060280931 -410.01299 0 1297900 -410.01299 -410.01299 -7.1741853e-09 -1.0552847e-08 -4.7202718e-09 -6.2494374e-09 -410.01299 0 1297914 -410.01299 -410.01299 -8.3364182e-09 4.262165e-10 -1.2870345e-08 -1.2565127e-08 -410.01299 0 Loop time of 0.594614 on 1 procs for 835 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.010918448 -410.012994533 -410.012994533 Force two-norm initial, final = 0.606447 1.6771e-11 Force max component initial, final = 0.560685 1.10229e-11 Final line search alpha, max atom move = 1 1.10229e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4892 | 0.4892 | 0.4892 | 0.0 | 82.27 Neigh | 0.018977 | 0.018977 | 0.018977 | 0.0 | 3.19 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 3.46 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.14 Other | | 0.06482 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297914 -410.07517 -410.07517 -220.9885 172.3832 -100.02305 -735.32566 -410.07517 0 1298000 -410.07804 -410.07804 -3.901922 3.2057081 -1.6371051 -13.274369 -410.07804 0 1298100 -410.07807 -410.07807 -2.8819679 -6.4502926 -4.8496845 2.6540733 -410.07807 0 1298200 -410.07807 -410.07807 -0.41821495 -0.5624053 -0.52530857 -0.16693099 -410.07807 0 1298300 -410.07807 -410.07807 -0.12851114 -0.26118255 -0.025514341 -0.098836523 -410.07807 0 1298400 -410.07807 -410.07807 -0.0001435039 1.0929267e-05 0.00067752757 -0.0011189685 -410.07807 0 1298500 -410.07807 -410.07807 -4.3647137e-06 -1.2884242e-06 -6.5148513e-06 -5.2908655e-06 -410.07807 0 1298600 -410.07807 -410.07807 -2.9307684e-08 -2.0680372e-10 -6.128145e-08 -2.64348e-08 -410.07807 0 1298700 -410.07807 -410.07807 1.096825e-09 3.9597102e-09 1.0135797e-09 -1.6828148e-09 -410.07807 0 1298800 -410.07807 -410.07807 2.0876926e-09 -2.995396e-09 2.3230854e-09 6.9353886e-09 -410.07807 0 1298825 -410.07807 -410.07807 2.737429e-09 5.0909228e-09 4.3712267e-09 -1.2498626e-09 -410.07807 0 Loop time of 0.67016 on 1 procs for 911 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075171982 -410.078072439 -410.078072439 Force two-norm initial, final = 0.681584 6.00919e-12 Force max component initial, final = 0.629748 4.35814e-12 Final line search alpha, max atom move = 1 4.35814e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55406 | 0.55406 | 0.55406 | 0.0 | 82.68 Neigh | 0.01744 | 0.01744 | 0.01744 | 0.0 | 2.60 Comm | 0.023073 | 0.023073 | 0.023073 | 0.0 | 3.44 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.14 Other | | 0.07443 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298825 -410.14605 -410.14605 -213.00458 230.76943 -95.259534 -774.52362 -410.14605 0 1298900 -410.14929 -410.14929 3.6167236 6.5297102 3.4433259 0.8771347 -410.14929 0 1299000 -410.14933 -410.14933 0.69253695 1.089229 0.028173998 0.96020782 -410.14933 0 1299100 -410.14933 -410.14933 0.14262424 -0.80871901 0.72620904 0.51038269 -410.14933 0 1299200 -410.14933 -410.14933 0.00028323229 -0.01407185 0.0099964371 0.0049251093 -410.14933 0 1299300 -410.14933 -410.14933 -1.9082408e-07 -2.1956728e-07 4.2448656e-07 -7.7739154e-07 -410.14933 0 1299370 -410.14933 -410.14933 1.0609828e-07 1.2292525e-07 1.0811165e-07 8.7257946e-08 -410.14933 0 Loop time of 0.399043 on 1 procs for 545 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.14604919 -410.149330179 -410.149330179 Force two-norm initial, final = 0.727308 1.66927e-10 Force max component initial, final = 0.663152 1.052e-10 Final line search alpha, max atom move = 1 1.052e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32401 | 0.32401 | 0.32401 | 0.0 | 81.20 Neigh | 0.018077 | 0.018077 | 0.018077 | 0.0 | 4.53 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 3.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.14 Other | | 0.04251 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299370 -410.219 -410.219 -216.86317 230.44949 -94.1537 -786.88532 -410.219 0 1299400 -410.22192 -410.22192 6.7109082 -12.562919 10.400676 22.294968 -410.22192 0 1299500 -410.22211 -410.22211 -0.80512248 -1.6014446 -0.32313052 -0.49079233 -410.22211 0 1299600 -410.22211 -410.22211 -1.1568576 -0.67298237 -1.8180083 -0.97958223 -410.22211 0 1299700 -410.22211 -410.22211 -0.79711211 0.57727426 -1.9919896 -0.97662104 -410.22211 0 1299800 -410.22211 -410.22211 -0.062898789 0.033737419 -0.032390134 -0.19004365 -410.22211 0 1299900 -410.22211 -410.22211 0.0030238175 -0.012573716 0.011042295 0.010602873 -410.22211 0 1300000 -410.22211 -410.22211 -6.5983267e-05 -0.00180103 -0.00028560311 0.0018886833 -410.22211 0 1300100 -410.22211 -410.22211 -3.4286929e-06 -2.7061007e-06 -3.4190296e-06 -4.1609485e-06 -410.22211 0 1300126 -410.22211 -410.22211 -9.6978929e-06 -1.9490813e-06 -2.8995515e-05 1.8509171e-06 -410.22211 0 Loop time of 0.55432 on 1 procs for 756 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219001092 -410.222108033 -410.222108033 Force two-norm initial, final = 0.737502 2.65199e-08 Force max component initial, final = 0.673575 2.4817e-08 Final line search alpha, max atom move = 1 2.4817e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44772 | 0.44772 | 0.44772 | 0.0 | 80.77 Neigh | 0.027097 | 0.027097 | 0.027097 | 0.0 | 4.89 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 3.53 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.14 Other | | 0.059 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300126 -410.28703 -410.28703 -194.46041 217.71874 -79.441009 -721.65895 -410.28703 0 1300200 -410.2897 -410.2897 -6.9228341 -10.68998 -14.355545 4.2770225 -410.2897 0 1300300 -410.28972 -410.28972 -0.80348102 0.40408204 -1.5937009 -1.2208242 -410.28972 0 1300400 -410.28972 -410.28972 -0.077753147 0.2563711 -0.057251711 -0.43237883 -410.28972 0 1300500 -410.28972 -410.28972 -0.0063693093 -0.074861266 0.03506092 0.020692418 -410.28972 0 1300600 -410.28972 -410.28972 -0.0009850407 -0.00037274784 0.00059381306 -0.0031761873 -410.28972 0 1300700 -410.28972 -410.28972 -0.00063556084 -0.00016092392 -0.00052916869 -0.0012165899 -410.28972 0 1300800 -410.28972 -410.28972 -0.0008444282 -0.00072345871 -0.001127393 -0.00068243292 -410.28972 0 1300900 -410.28972 -410.28972 -1.8839399e-08 -4.5987409e-08 -3.0568941e-09 -7.473895e-09 -410.28972 0 1301000 -410.28972 -410.28972 -1.4446864e-09 -3.6262053e-09 3.9466755e-09 -4.6545294e-09 -410.28972 0 1301100 -410.28972 -410.28972 2.7804424e-09 7.5692964e-09 7.7766261e-10 -5.6318868e-12 -410.28972 0 1301137 -410.28972 -410.28972 1.2124789e-09 1.8155679e-09 1.4523294e-09 3.6953936e-10 -410.28972 0 Loop time of 0.715474 on 1 procs for 1011 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.287025363 -410.289719261 -410.289719261 Force two-norm initial, final = 0.677795 2.45339e-12 Force max component initial, final = 0.617617 1.55314e-12 Final line search alpha, max atom move = 1 1.55314e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5817 | 0.5817 | 0.5817 | 0.0 | 81.30 Neigh | 0.031537 | 0.031537 | 0.031537 | 0.0 | 4.41 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 3.51 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.14 Other | | 0.07594 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301137 -410.34449 -410.34449 -124.22325 222.81026 -12.588475 -582.89154 -410.34449 0 1301200 -410.34616 -410.34616 4.2227564 8.2737402 -0.48586478 4.8803939 -410.34616 0 1301300 -410.34622 -410.34622 8.438397 5.1372675 9.0909545 11.086969 -410.34622 0 1301400 -410.34623 -410.34623 -1.381328 -3.9337965 -0.13358343 -0.076604235 -410.34623 0 1301500 -410.34623 -410.34623 0.00079829866 0.011947709 0.010256655 -0.019809468 -410.34623 0 1301600 -410.34623 -410.34623 0.0011291907 0.00095880728 0.0010596796 0.0013690852 -410.34623 0 1301603 -410.34623 -410.34623 -0.00063731712 -0.00080929427 -0.00087139935 -0.00023125774 -410.34623 0 Loop time of 0.34165 on 1 procs for 466 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344486469 -410.346225302 -410.346225302 Force two-norm initial, final = 0.557142 1.44569e-06 Force max component initial, final = 0.498765 7.45585e-07 Final line search alpha, max atom move = 1 7.45585e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26769 | 0.26769 | 0.26769 | 0.0 | 78.35 Neigh | 0.025369 | 0.025369 | 0.025369 | 0.0 | 7.43 Comm | 0.01253 | 0.01253 | 0.01253 | 0.0 | 3.67 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.14 Other | | 0.03547 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301603 -410.38476 -410.38476 -72.252566 144.58699 -43.618908 -317.72578 -410.38476 0 1301700 -410.38553 -410.38553 0.59061686 -0.10658807 -3.424818 5.3032566 -410.38553 0 1301800 -410.38553 -410.38553 0.15865623 0.15080102 0.10471735 0.22045031 -410.38553 0 1301900 -410.38553 -410.38553 0.0013012169 -0.09337128 0.1114309 -0.014155971 -410.38553 0 1302000 -410.38553 -410.38553 0.039616723 0.054187221 0.015749098 0.04891385 -410.38553 0 1302100 -410.38553 -410.38553 7.2610416e-06 -0.00015046556 -8.7768642e-05 0.00026001733 -410.38553 0 1302200 -410.38553 -410.38553 9.8502115e-08 1.0119799e-07 9.4531454e-08 9.9776898e-08 -410.38553 0 1302300 -410.38553 -410.38553 -2.771811e-09 -1.3071076e-08 -5.306325e-10 5.2862758e-09 -410.38553 0 1302312 -410.38553 -410.38553 -3.6165599e-08 -1.0674319e-08 -2.8997237e-08 -6.8825243e-08 -410.38553 0 Loop time of 0.492429 on 1 procs for 709 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384764129 -410.385533817 -410.385533817 Force two-norm initial, final = 0.320516 6.46695e-11 Force max component initial, final = 0.271841 5.88918e-11 Final line search alpha, max atom move = 1 5.88918e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40911 | 0.40911 | 0.40911 | 0.0 | 83.08 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 2.95 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 3.36 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.14 Other | | 0.05142 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302312 -410.40225 -410.40225 -6.8658617 69.856933 -8.0334372 -82.42108 -410.40225 0 1302400 -410.40235 -410.40235 1.4285532 3.0079451 1.3066284 -0.028913786 -410.40235 0 1302500 -410.40235 -410.40235 0.63457215 0.27052723 1.0343653 0.59882393 -410.40235 0 1302600 -410.40235 -410.40235 0.35472099 0.37198511 0.16146468 0.53071318 -410.40235 0 1302700 -410.40235 -410.40235 -0.33271537 -0.25797729 -0.33844877 -0.40172004 -410.40235 0 1302800 -410.40235 -410.40235 -0.0007512892 -0.0043238595 0.0026057383 -0.00053574642 -410.40235 0 1302900 -410.40235 -410.40235 -9.8865314e-07 1.951073e-06 -9.7743872e-06 4.8573548e-06 -410.40235 0 1303000 -410.40235 -410.40235 -4.7854859e-07 1.5306735e-06 -1.0420218e-06 -1.9242975e-06 -410.40235 0 1303100 -410.40235 -410.40235 -4.9662543e-08 -2.6424503e-08 -6.2371362e-08 -6.0191763e-08 -410.40235 0 1303200 -410.40235 -410.40235 -8.0544692e-09 -5.0298909e-09 -1.1059e-08 -8.0745162e-09 -410.40235 0 1303300 -410.40235 -410.40235 3.602025e-09 4.7782714e-09 2.9522278e-09 3.0755759e-09 -410.40235 0 Loop time of 0.711222 on 1 procs for 988 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4022482 -410.402347767 -410.402347767 Force two-norm initial, final = 0.102838 5.66903e-12 Force max component initial, final = 0.0705134 4.08765e-12 Final line search alpha, max atom move = 1 4.08765e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60025 | 0.60025 | 0.60025 | 0.0 | 84.40 Neigh | 0.0036933 | 0.0036933 | 0.0036933 | 0.0 | 0.52 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 3.09 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.14 Other | | 0.08415 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303300 -410.39441 -410.39441 -3.3284387 -54.873924 16.914302 27.974305 -410.39441 0 1303400 -410.39447 -410.39447 0.74231337 0.59035531 1.2354397 0.40114508 -410.39447 0 1303500 -410.39447 -410.39447 0.40386789 0.5605496 0.78734994 -0.13629588 -410.39447 0 1303600 -410.39447 -410.39447 0.10351685 -0.032332161 0.16600519 0.17687752 -410.39447 0 1303700 -410.39447 -410.39447 -0.0015827896 -0.0066750882 0.0033553964 -0.0014286771 -410.39447 0 1303800 -410.39447 -410.39447 -0.00020014248 -0.00030501234 -0.00053054018 0.00023512509 -410.39447 0 1303900 -410.39447 -410.39447 -2.7339511e-06 -5.9727819e-06 -8.9825392e-07 -1.3308175e-06 -410.39447 0 1304000 -410.39447 -410.39447 -8.5827612e-09 3.8140792e-08 -6.7986981e-08 4.0979045e-09 -410.39447 0 1304100 -410.39447 -410.39447 4.7651371e-09 7.9153285e-09 7.0561087e-09 -6.7602587e-10 -410.39447 0 1304164 -410.39447 -410.39447 -1.1432527e-09 1.9914096e-09 -4.6125093e-09 -8.0865837e-10 -410.39447 0 Loop time of 1.16707 on 1 procs for 864 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39441004 -410.394474486 -410.394474486 Force two-norm initial, final = 0.0613255 4.54906e-12 Force max component initial, final = 0.0469457 3.94606e-12 Final line search alpha, max atom move = 1 3.94606e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95455 | 0.95455 | 0.95455 | 0.0 | 81.79 Neigh | 0.0044427 | 0.0044427 | 0.0044427 | 0.0 | 0.38 Comm | 0.05182 | 0.05182 | 0.05182 | 0.0 | 4.44 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.08 Other | | 0.1552 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304164 -410.36285 -410.36285 24.331508 -168.41442 13.607164 227.80178 -410.36285 0 1304200 -410.36325 -410.36325 13.388315 47.782504 34.388624 -42.006184 -410.36325 0 1304300 -410.36327 -410.36327 0.62564253 -1.972129 2.5923125 1.2567441 -410.36327 0 1304400 -410.36327 -410.36327 -0.2012927 -0.24927964 -0.053019455 -0.30157899 -410.36327 0 1304500 -410.36327 -410.36327 0.044718186 0.015209438 -0.075176999 0.19412212 -410.36327 0 1304600 -410.36327 -410.36327 -0.0061142264 -0.0047376863 -0.006748156 -0.0068568368 -410.36327 0 1304700 -410.36327 -410.36327 -1.1509035e-07 -2.4578121e-06 -1.1394341e-06 3.2519751e-06 -410.36327 0 1304800 -410.36327 -410.36327 -9.6433398e-08 -7.0870056e-09 -2.0529516e-07 -7.6918026e-08 -410.36327 0 1304821 -410.36327 -410.36327 4.8688584e-09 1.5361771e-08 -1.0355837e-08 9.6006416e-09 -410.36327 0 Loop time of 0.434664 on 1 procs for 657 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362851526 -410.36326751 -410.36326751 Force two-norm initial, final = 0.257539 1.81931e-11 Force max component initial, final = 0.194892 1.31448e-11 Final line search alpha, max atom move = 1 1.31448e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3633 | 0.3633 | 0.3633 | 0.0 | 83.58 Neigh | 0.0081615 | 0.0081615 | 0.0081615 | 0.0 | 1.88 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 3.42 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.15 Other | | 0.04755 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304821 -410.31243 -410.31243 87.632037 -229.48044 45.779121 446.59743 -410.31243 0 1304900 -410.31372 -410.31372 -5.7086284 -23.985016 7.3064439 -0.44731281 -410.31372 0 1305000 -410.31374 -410.31374 0.95982195 1.3301309 0.88224123 0.66709377 -410.31374 0 1305100 -410.31374 -410.31374 -0.036712626 -0.2906111 0.15758704 0.022886173 -410.31374 0 1305200 -410.31374 -410.31374 -0.0011683877 -0.0012264818 -0.0024648408 0.00018615952 -410.31374 0 1305300 -410.31374 -410.31374 0.00012939838 -0.00013773232 3.1679654e-05 0.00049424782 -410.31374 0 1305343 -410.31374 -410.31374 7.3734341e-05 7.8329406e-05 6.8031598e-05 7.4842019e-05 -410.31374 0 Loop time of 0.627388 on 1 procs for 522 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312427778 -410.313739222 -410.313739222 Force two-norm initial, final = 0.456256 1.20901e-07 Force max component initial, final = 0.382089 6.70349e-08 Final line search alpha, max atom move = 1 6.70349e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53398 | 0.53398 | 0.53398 | 0.0 | 85.11 Neigh | 0.01063 | 0.01063 | 0.01063 | 0.0 | 1.69 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 1.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.08 Other | | 0.07006 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305343 -410.24895 -410.24895 193.31505 -238.99883 107.39587 711.5481 -410.24895 0 1305400 -410.25134 -410.25134 -8.5626781 -3.8156423 -14.130628 -7.7417636 -410.25134 0 1305500 -410.25139 -410.25139 -1.6133774 -1.0584144 -4.1500838 0.3683659 -410.25139 0 1305600 -410.25139 -410.25139 -0.046788312 0.0023421466 0.12825696 -0.27096404 -410.25139 0 1305700 -410.25139 -410.25139 0.21151003 0.22330783 0.17996166 0.2312606 -410.25139 0 1305800 -410.25139 -410.25139 0.00044403689 -0.00021417319 0.0010587972 0.00048748669 -410.25139 0 1305900 -410.25139 -410.25139 1.8954163e-05 1.8082537e-05 1.6685619e-05 2.2094332e-05 -410.25139 0 1306000 -410.25139 -410.25139 1.1454039e-07 -8.7646185e-07 7.8372883e-07 4.3635417e-07 -410.25139 0 1306053 -410.25139 -410.25139 -6.8633801e-08 -2.0307576e-07 4.4536448e-08 -4.7362091e-08 -410.25139 0 Loop time of 0.563454 on 1 procs for 710 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248946782 -410.251394454 -410.251394454 Force two-norm initial, final = 0.678434 2.13362e-10 Force max component initial, final = 0.608815 1.73829e-10 Final line search alpha, max atom move = 1 1.73829e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42674 | 0.42674 | 0.42674 | 0.0 | 75.74 Neigh | 0.038317 | 0.038317 | 0.038317 | 0.0 | 6.80 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 3.06 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.12 Other | | 0.08036 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306053 -410.17943 -410.17943 217.97003 -261.11431 117.08553 797.93886 -410.17943 0 1306100 -410.18229 -410.18229 -76.323605 -25.98376 -107.69095 -95.296108 -410.18229 0 1306200 -410.18241 -410.18241 3.9486216 1.6587521 0.059556085 10.127557 -410.18241 0 1306300 -410.18241 -410.18241 0.13104586 0.15750526 -0.19005298 0.42568529 -410.18241 0 1306400 -410.18241 -410.18241 -0.050549032 -0.062423498 -0.061570741 -0.027652856 -410.18241 0 1306500 -410.18241 -410.18241 1.5821219e-06 1.6303985e-06 1.7914059e-06 1.3245613e-06 -410.18241 0 1306581 -410.18241 -410.18241 -1.3897209e-08 3.5188569e-07 2.0566247e-07 -5.9923979e-07 -410.18241 0 Loop time of 0.364539 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179426865 -410.182407128 -410.182407128 Force two-norm initial, final = 0.757934 6.23197e-10 Force max component initial, final = 0.682843 5.12714e-10 Final line search alpha, max atom move = 1 5.12714e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2954 | 0.2954 | 0.2954 | 0.0 | 81.03 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 4.75 Comm | 0.012788 | 0.012788 | 0.012788 | 0.0 | 3.51 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.14 Other | | 0.03839 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306581 -410.22643 -410.22643 -136.85378 -21.638406 102.13442 -491.05736 -410.22643 0 1306600 -410.22749 -410.22749 31.92547 126.13757 36.301704 -66.66286 -410.22749 0 1306700 -410.22762 -410.22762 4.0354864 2.9194597 5.9120063 3.2749933 -410.22762 0 1306800 -410.22763 -410.22763 0.11490041 0.46897884 0.9131908 -1.0374684 -410.22763 0 1306900 -410.22763 -410.22763 -0.33118714 -0.20837715 -0.38019486 -0.4049894 -410.22763 0 1307000 -410.22763 -410.22763 0.047421806 0.01176756 0.010702831 0.11979503 -410.22763 0 1307069 -410.22763 -410.22763 -1.1038487e-05 -0.00030311642 0.00033385396 -6.3853002e-05 -410.22763 0 Loop time of 0.609365 on 1 procs for 488 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.226433049 -410.227625729 -410.227625729 Force two-norm initial, final = 0.449824 6.75987e-07 Force max component initial, final = 0.420305 2.85687e-07 Final line search alpha, max atom move = 1 2.85687e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54806 | 0.54806 | 0.54806 | 0.0 | 89.94 Neigh | 0.013379 | 0.013379 | 0.013379 | 0.0 | 2.20 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 1.92 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.08 Other | | 0.03565 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307069 -410.15904 -410.15904 175.48707 -276.35619 61.705417 741.11199 -410.15904 0 1307100 -410.16156 -410.16156 -68.287609 -86.339008 47.375526 -165.89935 -410.16156 0 1307200 -410.1617 -410.1617 -9.0728899 -12.140982 -7.425101 -7.6525864 -410.1617 0 1307300 -410.16171 -410.16171 -0.22223629 -0.21518476 -0.18417494 -0.26734915 -410.16171 0 1307400 -410.16171 -410.16171 0.090669709 0.1049072 0.1826748 -0.015572867 -410.16171 0 1307500 -410.16171 -410.16171 0.00011172835 0.00015868609 7.2913298e-05 0.00010358565 -410.16171 0 1307600 -410.16171 -410.16171 -3.1311238e-08 -1.6180529e-07 9.5812492e-08 -2.7940921e-08 -410.16171 0 1307700 -410.16171 -410.16171 -1.2893132e-09 3.8224136e-09 2.2247943e-09 -9.9151475e-09 -410.16171 0 1307737 -410.16171 -410.16171 7.1420328e-09 3.7821081e-09 4.0599824e-09 1.3584008e-08 -410.16171 0 Loop time of 0.891534 on 1 procs for 668 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1590386 -410.161706045 -410.161706045 Force two-norm initial, final = 0.708603 1.34089e-11 Force max component initial, final = 0.634253 1.16235e-11 Final line search alpha, max atom move = 1 1.16235e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75303 | 0.75303 | 0.75303 | 0.0 | 84.46 Neigh | 0.035712 | 0.035712 | 0.035712 | 0.0 | 4.01 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 2.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07 Other | | 0.0762 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307737 -410.09598 -410.09598 163.47622 -257.58878 35.402158 712.61528 -410.09598 0 1307800 -410.09837 -410.09837 2.9248065 24.213184 -26.927399 11.488635 -410.09837 0 1307900 -410.09841 -410.09841 -1.436058 -2.0082093 -1.1841571 -1.1158078 -410.09841 0 1308000 -410.09841 -410.09841 -0.70835069 -0.48282093 -1.6001942 -0.042036964 -410.09841 0 1308100 -410.09841 -410.09841 -0.012855876 -0.085260659 -0.050578573 0.097271604 -410.09841 0 1308200 -410.09841 -410.09841 0.022042761 0.010141855 0.027775698 0.028210731 -410.09841 0 1308300 -410.09841 -410.09841 0.013714438 0.0098556832 0.028976698 0.0023109343 -410.09841 0 1308400 -410.09841 -410.09841 4.5499968e-05 -9.9060141e-05 0.00046411667 -0.00022855662 -410.09841 0 1308423 -410.09841 -410.09841 0.000100665 0.00035927022 1.6780703e-05 -7.4055907e-05 -410.09841 0 Loop time of 0.927049 on 1 procs for 686 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095977525 -410.098405815 -410.098405815 Force two-norm initial, final = 0.677356 3.17443e-07 Force max component initial, final = 0.609976 3.07647e-07 Final line search alpha, max atom move = 1 3.07647e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80232 | 0.80232 | 0.80232 | 0.0 | 86.55 Neigh | 0.02021 | 0.02021 | 0.02021 | 0.0 | 2.18 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 2.68 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.07885 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308423 -410.03999 -410.03999 163.00472 -190.61986 28.377105 651.2569 -410.03999 0 1308500 -410.042 -410.042 -14.117501 -11.143329 -16.456846 -14.752328 -410.042 0 1308600 -410.04202 -410.04202 0.51579546 0.71455348 0.33450705 0.49832583 -410.04202 0 1308700 -410.04202 -410.04202 -0.71929729 -0.5438108 -0.92255223 -0.69152885 -410.04202 0 1308800 -410.04202 -410.04202 -0.13222295 -0.14523273 -0.061395978 -0.19004015 -410.04202 0 1308855 -410.04202 -410.04202 -0.00050703659 -0.0010237367 -0.0041319225 0.0036345495 -410.04202 0 Loop time of 0.413896 on 1 procs for 432 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.039994643 -410.04201699 -410.04201699 Force two-norm initial, final = 0.607058 1.56993e-05 Force max component initial, final = 0.557556 3.72227e-06 Final line search alpha, max atom move = 1 3.72227e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32021 | 0.32021 | 0.32021 | 0.0 | 77.37 Neigh | 0.022503 | 0.022503 | 0.022503 | 0.0 | 5.44 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 7.17 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.09 Other | | 0.04105 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308855 -409.99443 -409.99443 120.31674 -190.38838 17.07033 534.26827 -409.99443 0 1308900 -409.99571 -409.99571 -15.87529 -66.594531 -12.640505 31.609166 -409.99571 0 1309000 -409.99578 -409.99578 -4.1891198 -6.1822758 -2.400258 -3.9848255 -409.99578 0 1309100 -409.99578 -409.99578 0.3095136 0.063484192 0.085411038 0.77964558 -409.99578 0 1309200 -409.99578 -409.99578 0.074237227 0.24727621 -0.15070652 0.12614199 -409.99578 0 1309300 -409.99578 -409.99578 -0.026917828 -0.019382347 -0.023414364 -0.037956771 -409.99578 0 1309323 -409.99578 -409.99578 0.007773644 0.020200918 0.0068826899 -0.0037626762 -409.99578 0 Loop time of 0.30885 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994425942 -409.995777434 -409.995777434 Force two-norm initial, final = 0.506139 2.01344e-05 Force max component initial, final = 0.457492 1.73029e-05 Final line search alpha, max atom move = 1 1.73029e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24953 | 0.24953 | 0.24953 | 0.0 | 80.79 Neigh | 0.016271 | 0.016271 | 0.016271 | 0.0 | 5.27 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 3.53 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.14 Other | | 0.03165 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309323 -409.95926 -409.95926 106.35407 -139.04466 40.940104 417.16677 -409.95926 0 1309400 -409.96004 -409.96004 -5.5630431 -7.7681686 -6.7843213 -2.1366395 -409.96004 0 1309500 -409.96005 -409.96005 -7.6573839 -10.759731 -7.9891745 -4.2232458 -409.96005 0 1309600 -409.96005 -409.96005 -1.3792815 -1.3964062 -1.4506273 -1.2908109 -409.96005 0 1309700 -409.96006 -409.96006 -0.67292233 -2.6632908 -0.58240261 1.2269264 -409.96006 0 1309800 -409.96006 -409.96006 -1.3394393 -2.1012571 -1.0982982 -0.8187626 -409.96006 0 1309900 -409.96006 -409.96006 -0.45086408 -1.0500218 -0.16599614 -0.13657433 -409.96006 0 1310000 -409.96006 -409.96006 -0.19231134 -0.3836727 -0.15777386 -0.035487467 -409.96006 0 1310100 -409.96006 -409.96006 0.0093708564 0.01286848 0.017815814 -0.002571724 -409.96006 0 1310200 -409.96006 -409.96006 0.00033822671 0.00046490939 0.00059951943 -4.9748698e-05 -409.96006 0 1310300 -409.96006 -409.96006 2.3028952e-06 3.5086074e-06 4.1339843e-06 -7.3390604e-07 -409.96006 0 1310400 -409.96006 -409.96006 1.7166289e-08 5.0956396e-10 3.5970052e-08 1.5019252e-08 -409.96006 0 1310500 -409.96006 -409.96006 -4.3613374e-09 8.2177204e-10 -9.2651219e-09 -4.6406622e-09 -409.96006 0 1310540 -409.96006 -409.96006 4.114685e-09 4.5957972e-09 2.6916747e-09 5.0565832e-09 -409.96006 0 Loop time of 1.32465 on 1 procs for 1217 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.959259107 -409.960060863 -409.960060863 Force two-norm initial, final = 0.393826 6.53089e-12 Force max component initial, final = 0.357269 4.33025e-12 Final line search alpha, max atom move = 1 4.33025e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.179 | 1.179 | 1.179 | 0.0 | 89.01 Neigh | 0.0096343 | 0.0096343 | 0.0096343 | 0.0 | 0.73 Comm | 0.035185 | 0.035185 | 0.035185 | 0.0 | 2.66 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.10 Other | | 0.0993 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310540 -409.93561 -409.93561 79.191342 -87.29143 44.243104 280.62235 -409.93561 0 1310600 -409.93596 -409.93596 26.217818 33.409481 25.947182 19.296791 -409.93596 0 1310700 -409.93596 -409.93596 0.58581303 1.3138595 0.059730076 0.38384955 -409.93596 0 1310800 -409.93596 -409.93596 1.7931265 2.1281078 1.914248 1.3370237 -409.93596 0 1310900 -409.93596 -409.93596 0.21362649 -0.48260357 0.80807577 0.31540727 -409.93596 0 1311000 -409.93596 -409.93596 -0.13977401 -0.034170871 -0.083224222 -0.30192695 -409.93596 0 1311100 -409.93596 -409.93596 0.1355688 0.18367742 0.19391317 0.029115829 -409.93596 0 1311200 -409.93596 -409.93596 -0.00010258157 0.0013722894 -0.0056978949 0.0040178607 -409.93596 0 1311296 -409.93596 -409.93596 -0.00022774539 -9.7944661e-05 0.002575768 -0.0031610595 -409.93596 0 Loop time of 0.591862 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.935612309 -409.935964769 -409.935964769 Force two-norm initial, final = 0.264954 3.68397e-06 Force max component initial, final = 0.240357 2.70737e-06 Final line search alpha, max atom move = 1 2.70737e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49133 | 0.49133 | 0.49133 | 0.0 | 83.01 Neigh | 0.012489 | 0.012489 | 0.012489 | 0.0 | 2.11 Comm | 0.020173 | 0.020173 | 0.020173 | 0.0 | 3.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.15 Other | | 0.06687 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311296 -409.92529 -409.92529 126.91702 85.738919 40.128337 254.8838 -409.92529 0 1311300 -409.92533 -409.92533 -47.033046 -180.43662 -103.60556 142.94305 -409.92533 0 1311400 -409.92549 -409.92549 -7.9741871 -11.605362 13.72386 -26.041059 -409.92549 0 1311500 -409.92549 -409.92549 0.65282056 0.71524461 1.2683001 -0.025083025 -409.92549 0 1311600 -409.92549 -409.92549 -0.057876197 -0.21027719 0.41100615 -0.37435755 -409.92549 0 1311638 -409.92549 -409.92549 -0.043770418 0.0056314073 -0.062159071 -0.074783589 -409.92549 0 Loop time of 0.508746 on 1 procs for 342 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925291762 -409.9254935 -409.9254935 Force two-norm initial, final = 0.2378 0.000103721 Force max component initial, final = 0.218328 6.4059e-05 Final line search alpha, max atom move = 1 6.4059e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4302 | 0.4302 | 0.4302 | 0.0 | 84.56 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 4.88 Comm | 0.0099337 | 0.0099337 | 0.0099337 | 0.0 | 1.95 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.08 Other | | 0.04332 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311638 -409.92834 -409.92834 8.5839783 -32.165614 9.7782612 48.139288 -409.92834 0 1311700 -409.9284 -409.9284 1.0219161 12.335533 -17.813012 8.5432273 -409.9284 0 1311800 -409.9284 -409.9284 -1.601968 -1.6331961 -0.25458808 -2.9181198 -409.9284 0 1311900 -409.92841 -409.92841 -1.7502279 -1.9301811 -2.2770621 -1.0434407 -409.92841 0 1312000 -409.92841 -409.92841 0.24591159 0.038758832 0.11521327 0.58376265 -409.92841 0 1312100 -409.92841 -409.92841 -0.16546113 -0.67374288 0.94908758 -0.77172809 -409.92841 0 1312200 -409.92841 -409.92841 0.043093038 0.066025343 -0.0065461278 0.069799899 -409.92841 0 1312300 -409.92841 -409.92841 0.018640884 -0.0016673501 -0.027974588 0.085564591 -409.92841 0 1312400 -409.92841 -409.92841 0.0017723367 0.0025990427 0.0013285844 0.0013893831 -409.92841 0 1312500 -409.92841 -409.92841 1.2830995e-06 4.3164e-06 1.4020939e-06 -1.8691953e-06 -409.92841 0 1312549 -409.92841 -409.92841 -2.330394e-08 -7.8974395e-10 -1.3184209e-08 -5.5937866e-08 -409.92841 0 Loop time of 1.00219 on 1 procs for 911 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.928338686 -409.928407759 -409.928407759 Force two-norm initial, final = 0.056443 9.59965e-11 Force max component initial, final = 0.0412396 4.79194e-11 Final line search alpha, max atom move = 1 4.79194e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83073 | 0.83073 | 0.83073 | 0.0 | 82.89 Neigh | 0.0085044 | 0.0085044 | 0.0085044 | 0.0 | 0.85 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 3.11 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.013527 | 0.013527 | 0.013527 | 0.0 | 1.35 Other | | 0.1181 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 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 = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312549 -409.94476 -409.94476 -73.626751 13.536946 -32.207417 -202.20978 -409.94476 0 1312600 -409.94494 -409.94494 -6.9740592 -7.2486394 -3.7961781 -9.8773601 -409.94494 0 1312700 -409.94495 -409.94495 0.31335532 -3.251483 2.517422 1.674127 -409.94495 0 1312800 -409.94495 -409.94495 -1.2866057 -1.5209502 -1.7442941 -0.59457271 -409.94495 0 1312900 -409.94495 -409.94495 0.23569063 0.20937693 0.28539326 0.21230171 -409.94495 0 1313000 -409.94495 -409.94495 -0.00093711022 -0.0030429004 0.00070422661 -0.00047265684 -409.94495 0 1313100 -409.94495 -409.94495 -2.8313727e-05 0.00040225963 -0.00011189765 -0.00037530316 -409.94495 0 1313200 -409.94495 -409.94495 -1.5239218e-07 -1.7721205e-07 -1.0754975e-07 -1.7241475e-07 -409.94495 0 1313215 -409.94495 -409.94495 9.0152589e-09 -8.9413069e-10 4.4896463e-08 -1.6956556e-08 -409.94495 0 Loop time of 0.461617 on 1 procs for 666 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.944757208 -409.944946882 -409.944946882 Force two-norm initial, final = 0.183689 4.41268e-10 Force max component initial, final = 0.173229 1.19988e-10 Final line search alpha, max atom move = 1 1.19988e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38172 | 0.38172 | 0.38172 | 0.0 | 82.69 Neigh | 0.014023 | 0.014023 | 0.014023 | 0.0 | 3.04 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 3.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.15 Other | | 0.04941 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313215 -409.97314 -409.97314 -91.530552 109.0785 -54.148612 -329.52154 -409.97314 0 1313300 -409.97365 -409.97365 0.11466777 4.2402712 -0.45175899 -3.4445089 -409.97365 0 1313400 -409.97366 -409.97366 -1.0379168 -0.84492081 -0.83049341 -1.438336 -409.97366 0 1313500 -409.97366 -409.97366 -0.069616592 0.16591055 -0.39388453 0.019124209 -409.97366 0 1313600 -409.97366 -409.97366 -0.013989821 0.024767186 0.025175898 -0.091912545 -409.97366 0 1313700 -409.97366 -409.97366 -0.015500832 -0.020474496 -0.00266214 -0.02336586 -409.97366 0 1313800 -409.97366 -409.97366 -0.0033502055 -0.0087235637 0.0014731277 -0.0028001804 -409.97366 0 1313856 -409.97366 -409.97366 -0.0027164959 -0.0036387262 -0.0037044258 -0.00080633555 -409.97366 0 Loop time of 0.452707 on 1 procs for 641 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973142262 -409.973657461 -409.973657461 Force two-norm initial, final = 0.313331 4.79105e-06 Force max component initial, final = 0.282274 3.17307e-06 Final line search alpha, max atom move = 1 3.17307e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3819 | 0.3819 | 0.3819 | 0.0 | 84.36 Neigh | 0.013993 | 0.013993 | 0.013993 | 0.0 | 3.09 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 3.11 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.13 Other | | 0.04204 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313856 -410.01232 -410.01232 -124.67122 156.92803 -75.917236 -455.02445 -410.01232 0 1313900 -410.01327 -410.01327 11.827494 47.235971 -19.439623 7.6861355 -410.01327 0 1314000 -410.01331 -410.01331 -0.42532666 0.13354163 1.4919379 -2.9014595 -410.01331 0 1314100 -410.01331 -410.01331 0.0056486759 -0.53417935 0.24321554 0.30790984 -410.01331 0 1314200 -410.01331 -410.01331 -0.20962406 -0.28392429 -0.13231515 -0.21263273 -410.01331 0 1314300 -410.01331 -410.01331 -0.0011577034 -0.0055086394 -0.00074621917 0.0027817484 -410.01331 0 1314331 -410.01331 -410.01331 -0.0015912779 -0.0055729638 0.0088663349 -0.0080672048 -410.01331 0 Loop time of 0.417359 on 1 procs for 475 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012318756 -410.013312621 -410.013312621 Force two-norm initial, final = 0.434506 1.18871e-05 Force max component initial, final = 0.389747 7.59373e-06 Final line search alpha, max atom move = 1 7.59373e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30289 | 0.30289 | 0.30289 | 0.0 | 72.57 Neigh | 0.060349 | 0.060349 | 0.060349 | 0.0 | 14.46 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 5.65 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.11 Other | | 0.02999 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314331 -410.06131 -410.06131 -175.70213 153.13973 -105.1879 -575.05822 -410.06131 0 1314400 -410.0629 -410.0629 7.1786017 0.48923586 13.519003 7.5275662 -410.0629 0 1314500 -410.06292 -410.06292 1.7193914 3.2508123 2.5375219 -0.63015988 -410.06292 0 1314600 -410.06292 -410.06292 2.55656 -0.049445173 1.0791885 6.6399366 -410.06292 0 1314700 -410.06292 -410.06292 -0.5892328 -2.701242 -0.60293019 1.5364737 -410.06292 0 1314800 -410.06292 -410.06292 -0.049769956 0.18983375 0.016492625 -0.35563624 -410.06292 0 1314900 -410.06292 -410.06292 0.014722356 0.039121344 -0.02478683 0.029832554 -410.06292 0 1315000 -410.06292 -410.06292 0.0011864633 0.0033647873 -0.0018749951 0.0020695977 -410.06292 0 1315100 -410.06292 -410.06292 1.7571154e-07 2.0141562e-07 1.9527612e-07 1.3044289e-07 -410.06292 0 1315191 -410.06292 -410.06292 6.0529385e-08 6.1730671e-08 5.3370243e-08 6.6487242e-08 -410.06292 0 Loop time of 0.790235 on 1 procs for 860 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.061305835 -410.062920356 -410.062920356 Force two-norm initial, final = 0.539968 9.09252e-11 Force max component initial, final = 0.492499 5.6947e-11 Final line search alpha, max atom move = 1 5.6947e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66326 | 0.66326 | 0.66326 | 0.0 | 83.93 Neigh | 0.020809 | 0.020809 | 0.020809 | 0.0 | 2.63 Comm | 0.01963 | 0.01963 | 0.01963 | 0.0 | 2.48 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.11 Other | | 0.08557 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315191 -410.11925 -410.11925 -200.74008 178.38507 -123.6374 -656.96791 -410.11925 0 1315200 -410.12085 -410.12085 330.10242 363.24196 379.37845 247.68686 -410.12085 0 1315300 -410.12138 -410.12138 -3.3802684 -6.3229999 -6.0516106 2.2338052 -410.12138 0 1315400 -410.12139 -410.12139 0.067269745 0.24541942 -0.029923755 -0.013686429 -410.12139 0 1315500 -410.12139 -410.12139 0.007194673 0.010828666 0.0071022992 0.0036530534 -410.12139 0 1315600 -410.12139 -410.12139 9.5986371e-06 -1.0860031e-05 -8.8990973e-06 4.855504e-05 -410.12139 0 1315700 -410.12139 -410.12139 5.5976613e-08 1.3497693e-07 4.1589549e-09 2.8793952e-08 -410.12139 0 1315751 -410.12139 -410.12139 7.5511724e-09 9.6329909e-09 1.9268478e-08 -6.2479517e-09 -410.12139 0 Loop time of 0.676401 on 1 procs for 560 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.119245021 -410.121387643 -410.121387643 Force two-norm initial, final = 0.618384 2.31568e-11 Force max component initial, final = 0.562555 1.64973e-11 Final line search alpha, max atom move = 1 1.64973e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54797 | 0.54797 | 0.54797 | 0.0 | 81.01 Neigh | 0.040277 | 0.040277 | 0.040277 | 0.0 | 5.95 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 2.04 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.08 Other | | 0.07372 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315751 -410.18276 -410.18276 -236.26017 213.77694 -129.35829 -793.19917 -410.18276 0 1315800 -410.18541 -410.18541 9.0001608 7.6609962 12.218536 7.1209507 -410.18541 0 1315900 -410.18558 -410.18558 3.0221437 2.9679398 3.0980481 3.0004431 -410.18558 0 1316000 -410.18558 -410.18558 -3.4666339 -4.9292662 -4.8045496 -0.66608571 -410.18558 0 1316100 -410.18558 -410.18558 0.17712296 -0.41549124 0.31694044 0.62991969 -410.18558 0 1316200 -410.18558 -410.18558 0.0019126219 0.00058782392 -0.010980904 0.016130946 -410.18558 0 1316203 -410.18558 -410.18558 0.00090921865 0.016624248 -0.01740077 0.0035041781 -410.18558 0 Loop time of 0.318359 on 1 procs for 452 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182758393 -410.185578649 -410.185578649 Force two-norm initial, final = 0.738249 2.18214e-05 Force max component initial, final = 0.67908 1.48951e-05 Final line search alpha, max atom move = 1 1.48951e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24778 | 0.24778 | 0.24778 | 0.0 | 77.83 Neigh | 0.02749 | 0.02749 | 0.02749 | 0.0 | 8.64 Comm | 0.011454 | 0.011454 | 0.011454 | 0.0 | 3.60 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.13 Other | | 0.03111 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316203 -410.24858 -410.24858 -238.82859 222.67157 -135.90198 -803.25535 -410.24858 0 1316300 -410.25149 -410.25149 -22.094219 -25.047859 -19.382039 -21.852758 -410.25149 0 1316400 -410.2515 -410.2515 0.12640833 -1.3613689 2.0931355 -0.35254165 -410.2515 0 1316500 -410.2515 -410.2515 0.63871982 1.3254649 -0.27735067 0.86804526 -410.2515 0 1316600 -410.2515 -410.2515 -0.0065489274 -0.093535057 0.047217368 0.026670907 -410.2515 0 1316700 -410.2515 -410.2515 -0.00087077144 -0.00042560965 0.00050910816 -0.0026958128 -410.2515 0 1316800 -410.2515 -410.2515 -2.0010548e-06 3.7697702e-06 -4.2957445e-06 -5.4771903e-06 -410.2515 0 1316900 -410.2515 -410.2515 -1.4077628e-08 -3.9885606e-09 9.2672884e-09 -4.7511611e-08 -410.2515 0 1317000 -410.2515 -410.2515 5.2636704e-09 5.3726317e-09 2.7733073e-09 7.6450722e-09 -410.2515 0 1317072 -410.2515 -410.2515 -1.4451588e-09 -9.3368751e-10 -2.6628054e-09 -7.3898346e-10 -410.2515 0 Loop time of 0.981792 on 1 procs for 869 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24858409 -410.251495791 -410.251495791 Force two-norm initial, final = 0.749529 3.24453e-12 Force max component initial, final = 0.687541 2.27891e-12 Final line search alpha, max atom move = 1 2.27891e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83012 | 0.83012 | 0.83012 | 0.0 | 84.55 Neigh | 0.023559 | 0.023559 | 0.023559 | 0.0 | 2.40 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 2.21 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.1053 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317072 -410.31035 -410.31035 -179.31994 244.88367 -132.11349 -650.72999 -410.31035 0 1317100 -410.31241 -410.31241 4.429591 -3.1789336 -4.7599001 21.227607 -410.31241 0 1317200 -410.31254 -410.31254 -16.972557 -14.337478 -36.595695 0.015501787 -410.31254 0 1317300 -410.31254 -410.31254 -1.2072961 -2.7657001 0.28203102 -1.1382192 -410.31254 0 1317400 -410.31254 -410.31254 -0.15773414 -0.38521316 0.064891412 -0.15288066 -410.31254 0 1317500 -410.31254 -410.31254 -0.00075728702 0.0050674889 -0.0059223261 -0.0014170239 -410.31254 0 1317600 -410.31254 -410.31254 -5.8599604e-06 8.7230546e-06 1.2057556e-05 -3.8360492e-05 -410.31254 0 1317602 -410.31254 -410.31254 -4.5337597e-06 -6.0679262e-05 4.8802732e-05 -1.7247492e-06 -410.31254 0 Loop time of 0.747378 on 1 procs for 530 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310352814 -410.312539426 -410.312539426 Force two-norm initial, final = 0.631187 7.03143e-08 Force max component initial, final = 0.55687 5.19048e-08 Final line search alpha, max atom move = 1 5.19048e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57994 | 0.57994 | 0.57994 | 0.0 | 77.60 Neigh | 0.059183 | 0.059183 | 0.059183 | 0.0 | 7.92 Comm | 0.032246 | 0.032246 | 0.032246 | 0.0 | 4.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.07 Other | | 0.07538 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317602 -410.36052 -410.36052 -144.07909 215.10308 -120.86568 -526.47466 -410.36052 0 1317700 -410.36198 -410.36198 -7.2051173 -15.513628 7.9445737 -14.046298 -410.36198 0 1317800 -410.36199 -410.36199 -0.17902825 -0.079460389 -0.38522094 -0.072403419 -410.36199 0 1317900 -410.36199 -410.36199 -0.28664158 -0.59352438 -0.35593923 0.089538859 -410.36199 0 1317985 -410.36199 -410.36199 0.013626766 -0.014425298 0.036456609 0.018848987 -410.36199 0 Loop time of 0.528219 on 1 procs for 383 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360519679 -410.361985978 -410.361985978 Force two-norm initial, final = 0.518407 4.2898e-05 Force max component initial, final = 0.450465 3.11925e-05 Final line search alpha, max atom move = 1 3.11925e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43249 | 0.43249 | 0.43249 | 0.0 | 81.88 Neigh | 0.059661 | 0.059661 | 0.059661 | 0.0 | 11.29 Comm | 0.009079 | 0.009079 | 0.009079 | 0.0 | 1.72 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 Other | | 0.02654 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317985 -410.39325 -410.39325 -27.134647 222.8421 -71.511805 -232.73423 -410.39325 0 1318000 -410.3937 -410.3937 -44.912738 -26.862258 -34.313652 -73.562305 -410.3937 0 1318100 -410.39376 -410.39376 2.222676 0.82762002 1.3775399 4.462868 -410.39376 0 1318200 -410.39377 -410.39377 0.019694616 0.43471497 -1.1924543 0.8168232 -410.39377 0 1318300 -410.39377 -410.39377 -0.17196956 -0.43003197 -0.51855586 0.43267915 -410.39377 0 1318400 -410.39377 -410.39377 0.18131243 0.099054291 -0.051441158 0.49632416 -410.39377 0 1318500 -410.39377 -410.39377 0.0001906175 0.00094301919 -0.00097658558 0.00060541889 -410.39377 0 1318600 -410.39377 -410.39377 1.7173371e-05 7.5725599e-05 -4.0307756e-05 1.610227e-05 -410.39377 0 1318609 -410.39377 -410.39377 -0.00036739234 -0.00037253828 -0.00042084274 -0.00030879601 -410.39377 0 Loop time of 0.817147 on 1 procs for 624 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393254992 -410.393770424 -410.393770424 Force two-norm initial, final = 0.296114 5.51616e-07 Force max component initial, final = 0.199109 3.60063e-07 Final line search alpha, max atom move = 1 3.60063e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6826 | 0.6826 | 0.6826 | 0.0 | 83.53 Neigh | 0.01598 | 0.01598 | 0.01598 | 0.0 | 1.96 Comm | 0.026466 | 0.026466 | 0.026466 | 0.0 | 3.24 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.07 Other | | 0.09138 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318609 -410.40413 -410.40413 34.276564 148.70881 -45.057117 -0.82200341 -410.40413 0 1318700 -410.40416 -410.40416 0.19494514 -0.76578147 -0.15167632 1.5022932 -410.40416 0 1318800 -410.40416 -410.40416 0.00052481347 -0.0007776921 -0.006815545 0.0091676775 -410.40416 0 1318900 -410.40416 -410.40416 -0.00081184388 -0.0031495345 0.0018088346 -0.0010948318 -410.40416 0 1319000 -410.40416 -410.40416 2.4381615e-05 -0.0007474843 -4.232018e-05 0.00086294932 -410.40416 0 1319035 -410.40416 -410.40416 4.528686e-09 1.509681e-09 7.7280987e-09 4.3482782e-09 -410.40416 0 Loop time of 0.259648 on 1 procs for 426 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.4041272 -410.404159314 -410.404159314 Force two-norm initial, final = 0.13502 9.13556e-11 Force max component initial, final = 0.12722 2.12917e-11 Final line search alpha, max atom move = 0.5 1.06459e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2207 | 0.2207 | 0.2207 | 0.0 | 85.00 Neigh | 0.0027702 | 0.0027702 | 0.0027702 | 0.0 | 1.07 Comm | 0.008631 | 0.008631 | 0.008631 | 0.0 | 3.32 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.15 Other | | 0.0271 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319035 -410.39063 -410.39063 -3.4678733 -9.6419105 -54.641758 53.880049 -410.39063 0 1319100 -410.3907 -410.3907 0.56922772 0.86754702 0.16881948 0.67131668 -410.3907 0 1319200 -410.3907 -410.3907 0.65855719 -0.054088518 1.3264403 0.70331975 -410.3907 0 1319300 -410.3907 -410.3907 0.63354838 -0.054488505 0.90852903 1.0466046 -410.3907 0 1319400 -410.3907 -410.3907 0.013364221 0.38696271 0.011822379 -0.35869242 -410.3907 0 1319500 -410.3907 -410.3907 0.0014739487 -0.001881377 0.0083784901 -0.0020752669 -410.3907 0 1319600 -410.3907 -410.3907 6.007379e-05 0.00014699927 1.8181066e-05 1.5041037e-05 -410.3907 0 1319700 -410.3907 -410.3907 2.7495894e-07 2.0312132e-07 3.3481399e-07 2.8694151e-07 -410.3907 0 1319800 -410.3907 -410.3907 1.2385488e-08 1.4961947e-08 1.1358334e-08 1.0836183e-08 -410.3907 0 1319803 -410.3907 -410.3907 2.6319167e-10 6.5024178e-09 2.3173352e-09 -8.030178e-09 -410.3907 0 Loop time of 0.608415 on 1 procs for 768 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39062803 -410.390702359 -410.390702359 Force two-norm initial, final = 0.0777378 1.05238e-11 Force max component initial, final = 0.0467469 6.86973e-12 Final line search alpha, max atom move = 1 6.86973e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50377 | 0.50377 | 0.50377 | 0.0 | 82.80 Neigh | 0.0049939 | 0.0049939 | 0.0049939 | 0.0 | 0.82 Comm | 0.015843 | 0.015843 | 0.015843 | 0.0 | 2.60 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.13 Other | | 0.0829 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319803 -410.35289 -410.35289 64.141702 -92.139354 -18.873006 303.43747 -410.35289 0 1319900 -410.35361 -410.35361 -2.6787999 -1.4283742 -1.1498997 -5.4581258 -410.35361 0 1320000 -410.35362 -410.35362 -0.14180263 -0.16652156 0.37640986 -0.63529619 -410.35362 0 1320100 -410.35362 -410.35362 0.025963795 -0.048928282 0.037321668 0.089498 -410.35362 0 1320200 -410.35362 -410.35362 0.001361466 -0.024028413 0.0249751 0.0031377114 -410.35362 0 1320300 -410.35362 -410.35362 1.2526661e-05 9.5245499e-05 8.9082737e-05 -0.00014674825 -410.35362 0 1320400 -410.35362 -410.35362 6.2683644e-07 5.0035089e-07 5.5224316e-07 8.2791526e-07 -410.35362 0 1320500 -410.35362 -410.35362 -1.088538e-08 -3.4267925e-08 -8.0583325e-09 9.670119e-09 -410.35362 0 1320600 -410.35362 -410.35362 3.0057709e-09 2.3623104e-09 4.5603538e-09 2.0946485e-09 -410.35362 0 1320700 -410.35362 -410.35362 -2.4904161e-09 -2.866604e-09 -4.3503362e-09 -2.5430821e-10 -410.35362 0 1320706 -410.35362 -410.35362 1.2090386e-09 2.2814826e-09 1.8662488e-09 -5.2061568e-10 -410.35362 0 Loop time of 0.595233 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352889837 -410.353615503 -410.353615503 Force two-norm initial, final = 0.294124 2.98575e-12 Force max component initial, final = 0.259596 1.95215e-12 Final line search alpha, max atom move = 1 1.95215e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49928 | 0.49928 | 0.49928 | 0.0 | 83.88 Neigh | 0.011475 | 0.011475 | 0.011475 | 0.0 | 1.93 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 3.38 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.14 Other | | 0.06334 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320706 -410.29524 -410.29524 180.62916 -142.60306 38.109879 646.38065 -410.29524 0 1320800 -410.29725 -410.29725 -4.7403039 -3.6792854 -5.0789657 -5.4626605 -410.29725 0 1320900 -410.29726 -410.29726 -0.99309888 -0.52732678 -1.5195398 -0.93243005 -410.29726 0 1321000 -410.29726 -410.29726 -0.17632786 -0.16994391 -0.12880604 -0.23023363 -410.29726 0 1321100 -410.29726 -410.29726 0.0023797292 -0.00056275353 -0.0076059026 0.015307844 -410.29726 0 1321172 -410.29726 -410.29726 -0.00029437757 -0.00055059463 -0.0004949704 0.00016243232 -410.29726 0 Loop time of 0.305077 on 1 procs for 466 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295241457 -410.297264748 -410.297264748 Force two-norm initial, final = 0.594966 1.48284e-06 Force max component initial, final = 0.553018 4.7123e-07 Final line search alpha, max atom move = 1 4.7123e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2441 | 0.2441 | 0.2441 | 0.0 | 80.01 Neigh | 0.019892 | 0.019892 | 0.019892 | 0.0 | 6.52 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 3.51 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.15 Other | | 0.02988 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 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 = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321172 -410.2248 -410.2248 176.89382 -245.63673 7.2456911 769.07248 -410.2248 0 1321200 -410.22747 -410.22747 23.12111 38.578346 20.895292 9.8896925 -410.22747 0 1321300 -410.22769 -410.22769 0.63363741 -2.7148491 2.9180027 1.6977587 -410.22769 0 1321400 -410.22769 -410.22769 0.4328014 1.6357828 -0.62215962 0.28478103 -410.22769 0 1321500 -410.22769 -410.22769 -0.59765084 -1.2484007 -0.4682013 -0.07635051 -410.22769 0 1321600 -410.22769 -410.22769 -0.014398111 0.069668232 -0.052500253 -0.060362313 -410.22769 0 1321635 -410.22769 -410.22769 -0.00073470692 0.0060548348 -0.0026836546 -0.0055753009 -410.22769 0 Loop time of 0.317892 on 1 procs for 463 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22480166 -410.227690223 -410.227690223 Force two-norm initial, final = 0.723245 2.03053e-05 Force max component initial, final = 0.658085 5.18319e-06 Final line search alpha, max atom move = 1 5.18319e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2458 | 0.2458 | 0.2458 | 0.0 | 77.32 Neigh | 0.030069 | 0.030069 | 0.030069 | 0.0 | 9.46 Comm | 0.011418 | 0.011418 | 0.011418 | 0.0 | 3.59 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.14 Other | | 0.03008 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321635 -410.14862 -410.14862 218.30062 -258.72686 43.849518 869.77919 -410.14862 0 1321700 -410.15208 -410.15208 -11.435672 -11.688265 2.7467535 -25.365505 -410.15208 0 1321800 -410.15213 -410.15213 1.2616073 2.2693134 2.0105091 -0.49500066 -410.15213 0 1321900 -410.15213 -410.15213 0.03776122 -0.20007792 -0.00044688696 0.31380847 -410.15213 0 1322000 -410.15213 -410.15213 -0.01424305 -0.013575185 -0.013602478 -0.015551486 -410.15213 0 1322100 -410.15213 -410.15213 -2.8417681e-05 -2.589776e-05 -2.7001586e-05 -3.2353696e-05 -410.15213 0 1322200 -410.15213 -410.15213 -2.0192837e-08 -1.5013434e-08 -3.0248833e-07 2.5692325e-07 -410.15213 0 1322222 -410.15213 -410.15213 -5.1950026e-07 -5.970207e-07 -4.0687387e-07 -5.5460622e-07 -410.15213 0 Loop time of 0.493687 on 1 procs for 587 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.148624822 -410.152125982 -410.152125982 Force two-norm initial, final = 0.813351 8.21706e-10 Force max component initial, final = 0.744382 5.11178e-10 Final line search alpha, max atom move = 1 5.11178e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41548 | 0.41548 | 0.41548 | 0.0 | 84.16 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.68 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 2.81 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.11 Other | | 0.04549 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322222 -410.07215 -410.07215 247.00874 -244.35942 80.246121 905.13951 -410.07215 0 1322300 -410.07579 -410.07579 -2.3717737 -3.2609357 0.29576092 -4.1501463 -410.07579 0 1322400 -410.07584 -410.07584 0.004484776 0.62684594 0.43834061 -1.0517322 -410.07584 0 1322500 -410.07584 -410.07584 0.0063360937 0.062348424 -0.01946636 -0.023873783 -410.07584 0 1322600 -410.07584 -410.07584 -0.023595185 -0.036474519 -0.045271448 0.010960413 -410.07584 0 1322700 -410.07584 -410.07584 -1.2505598e-06 -8.7044755e-07 -1.3811361e-06 -1.5000958e-06 -410.07584 0 1322800 -410.07584 -410.07584 -1.284485e-08 -3.4291851e-08 -1.7911912e-09 -2.4515066e-09 -410.07584 0 1322869 -410.07584 -410.07584 -5.1549127e-09 -6.8357885e-09 -7.5184516e-09 -1.110498e-09 -410.07584 0 Loop time of 0.417493 on 1 procs for 647 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072153144 -410.075842884 -410.075842884 Force two-norm initial, final = 0.84201 8.93856e-12 Force max component initial, final = 0.774793 6.43676e-12 Final line search alpha, max atom move = 1 6.43676e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34027 | 0.34027 | 0.34027 | 0.0 | 81.50 Neigh | 0.020814 | 0.020814 | 0.020814 | 0.0 | 4.99 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 3.43 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.14 Other | | 0.0414 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322869 -410.00019 -410.00019 237.68259 -235.13033 80.460128 867.71798 -410.00019 0 1322900 -410.00325 -410.00325 46.021607 6.1256904 -31.253529 163.19266 -410.00325 0 1323000 -410.0035 -410.0035 13.589601 24.990853 11.546866 4.2310841 -410.0035 0 1323100 -410.00351 -410.00351 1.9496913 1.7578337 0.65647532 3.4347648 -410.00351 0 1323200 -410.00351 -410.00351 1.1347021 -0.087108691 2.4151275 1.0760876 -410.00351 0 1323300 -410.00351 -410.00351 0.0016460374 0.0095489199 -0.018552342 0.013941534 -410.00351 0 1323400 -410.00351 -410.00351 0.016814643 0.018428221 0.012694357 0.019321351 -410.00351 0 1323500 -410.00351 -410.00351 -1.9182676e-06 -8.4731557e-06 1.9642249e-05 -1.6923896e-05 -410.00351 0 1323600 -410.00351 -410.00351 1.2691322e-05 6.6426986e-06 1.2301767e-05 1.91295e-05 -410.00351 0 1323700 -410.00351 -410.00351 3.132576e-08 2.9003613e-08 3.4977701e-08 2.9995967e-08 -410.00351 0 1323800 -410.00351 -410.00351 1.0393198e-10 5.1160445e-10 6.6060499e-10 -8.6041351e-10 -410.00351 0 1323813 -410.00351 -410.00351 1.9426897e-10 -4.4097322e-09 -1.5811446e-09 6.5736837e-09 -410.00351 0 Loop time of 0.623402 on 1 procs for 944 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.000187479 -410.00350713 -410.00350713 Force two-norm initial, final = 0.807024 7.1727e-12 Force max component initial, final = 0.742925 5.62739e-12 Final line search alpha, max atom move = 1 5.62739e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50977 | 0.50977 | 0.50977 | 0.0 | 81.77 Neigh | 0.027207 | 0.027207 | 0.027207 | 0.0 | 4.36 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 3.45 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.15 Other | | 0.06385 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323813 -409.93686 -409.93686 259.32502 -128.64118 95.499949 811.11629 -409.93686 0 1323900 -409.93971 -409.93971 4.8217768 6.7513352 7.0702559 0.64373914 -409.93971 0 1324000 -409.93972 -409.93972 -0.93426896 -0.29147722 -1.0467416 -1.4645881 -409.93972 0 1324100 -409.93972 -409.93972 -0.017987088 0.90901274 0.11741762 -1.0803916 -409.93972 0 1324200 -409.93972 -409.93972 -0.032217418 -0.099829914 -0.056886625 0.060064286 -409.93972 0 1324300 -409.93972 -409.93972 0.00021139979 -3.3826009e-05 0.00051373477 0.0001542906 -409.93972 0 1324400 -409.93972 -409.93972 6.3437277e-06 6.5641453e-07 7.2871848e-06 1.1087584e-05 -409.93972 0 1324500 -409.93972 -409.93972 -2.2340177e-08 3.5552224e-08 -6.0736702e-08 -4.1836053e-08 -409.93972 0 1324600 -409.93972 -409.93972 1.3494223e-09 -1.8793788e-09 -4.5367717e-09 1.0464417e-08 -409.93972 0 1324634 -409.93972 -409.93972 3.9575356e-09 -9.1498689e-09 6.9210958e-09 1.410138e-08 -409.93972 0 Loop time of 0.562981 on 1 procs for 821 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936858451 -409.9397217 -409.9397217 Force two-norm initial, final = 0.739985 1.69878e-11 Force max component initial, final = 0.694614 1.20749e-11 Final line search alpha, max atom move = 1 1.20749e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45717 | 0.45717 | 0.45717 | 0.0 | 81.21 Neigh | 0.026277 | 0.026277 | 0.026277 | 0.0 | 4.67 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 3.49 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.14 Other | | 0.05894 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324634 -409.88415 -409.88415 180.06965 -185.64513 62.061248 663.79282 -409.88415 0 1324700 -409.88602 -409.88602 70.843411 97.057953 87.884494 27.587785 -409.88602 0 1324800 -409.88605 -409.88605 0.10082425 1.032858 0.14845815 -0.87884342 -409.88605 0 1324900 -409.88605 -409.88605 0.032154834 0.17893718 -0.37256249 0.29008981 -409.88605 0 1324993 -409.88605 -409.88605 0.0050932233 0.0049524334 0.0051258055 0.0052014309 -409.88605 0 Loop time of 0.234767 on 1 procs for 359 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.884152137 -409.886050669 -409.886050669 Force two-norm initial, final = 0.617809 8.62135e-06 Force max component initial, final = 0.568586 4.45494e-06 Final line search alpha, max atom move = 1 4.45494e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18671 | 0.18671 | 0.18671 | 0.0 | 79.53 Neigh | 0.016358 | 0.016358 | 0.016358 | 0.0 | 6.97 Comm | 0.0082932 | 0.0082932 | 0.0082932 | 0.0 | 3.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.14 Other | | 0.02302 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324993 -409.84253 -409.84253 195.47516 -132.96854 74.146437 645.24758 -409.84253 0 1325000 -409.84349 -409.84349 47.12091 15.877382 46.435621 79.049727 -409.84349 0 1325100 -409.844 -409.844 0.50195716 -0.24032109 4.2995249 -2.5533323 -409.844 0 1325200 -409.844 -409.844 1.3496674 3.2942998 -0.46929717 1.2239996 -409.844 0 1325300 -409.844 -409.844 0.84416246 1.7955397 0.44234552 0.29460219 -409.844 0 1325400 -409.844 -409.844 -0.276322 0.12398088 -1.2024487 0.24950178 -409.844 0 1325500 -409.844 -409.844 0.024587482 0.1286722 -0.034169923 -0.020739835 -409.844 0 1325600 -409.844 -409.844 -0.041411762 0.0073673525 0.0058037489 -0.13740639 -409.844 0 1325681 -409.844 -409.844 0.002558302 -0.038339516 0.023785605 0.022228817 -409.844 0 Loop time of 0.449573 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.842527392 -409.844004982 -409.844004982 Force two-norm initial, final = 0.586251 4.75141e-05 Force max component initial, final = 0.552795 3.28557e-05 Final line search alpha, max atom move = 1 3.28557e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37208 | 0.37208 | 0.37208 | 0.0 | 82.76 Neigh | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.24 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 3.40 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.15 Other | | 0.04684 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325681 -409.81374 -409.81374 149.53982 -85.394666 56.72958 477.28455 -409.81374 0 1325700 -409.81445 -409.81445 24.406933 3.2833814 48.129121 21.808296 -409.81445 0 1325800 -409.81458 -409.81458 0.18937205 -1.003686 0.13018181 1.4416204 -409.81458 0 1325900 -409.81459 -409.81459 -1.0421693 -0.27019096 -1.9738127 -0.88250427 -409.81459 0 1326000 -409.81459 -409.81459 -0.11166865 -0.059238228 -0.20413833 -0.071629383 -409.81459 0 1326085 -409.81459 -409.81459 -0.068583746 -0.067426195 -0.075186499 -0.063138543 -409.81459 0 Loop time of 0.274907 on 1 procs for 404 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813743039 -409.814586964 -409.814586964 Force two-norm initial, final = 0.431385 0.000148185 Force max component initial, final = 0.408972 6.44332e-05 Final line search alpha, max atom move = 1 6.44332e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21572 | 0.21572 | 0.21572 | 0.0 | 78.47 Neigh | 0.020752 | 0.020752 | 0.020752 | 0.0 | 7.55 Comm | 0.0099669 | 0.0099669 | 0.0099669 | 0.0 | 3.63 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.14 Other | | 0.02803 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326085 -409.79772 -409.79772 78.928757 3.5648631 18.298328 214.92308 -409.79772 0 1326100 -409.7979 -409.7979 27.445435 15.237899 34.333174 32.765231 -409.7979 0 1326200 -409.79793 -409.79793 -0.4403163 -0.026480235 -0.48043485 -0.81403383 -409.79793 0 1326300 -409.79793 -409.79793 -1.0568175 -0.0041889731 -0.73962639 -2.4266371 -409.79793 0 1326400 -409.79793 -409.79793 -0.057349465 -0.064429336 -0.11270482 0.0050857641 -409.79793 0 1326500 -409.79793 -409.79793 0.00046758074 0.0094554721 -0.0035729942 -0.0044797358 -409.79793 0 1326600 -409.79793 -409.79793 2.7182813e-06 -2.4524069e-05 3.590472e-05 -3.2258072e-06 -409.79793 0 1326700 -409.79793 -409.79793 -8.2300064e-09 -3.3923806e-09 -4.7152318e-09 -1.6582407e-08 -409.79793 0 1326800 -409.79793 -409.79793 -2.1151366e-09 -2.0315017e-09 -2.4716992e-09 -1.842209e-09 -409.79793 0 1326844 -409.79793 -409.79793 4.817052e-10 1.1083185e-09 -4.1559314e-10 7.523902e-10 -409.79793 0 Loop time of 0.494973 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.797719091 -409.797928241 -409.797928241 Force two-norm initial, final = 0.193474 1.95515e-12 Force max component initial, final = 0.184188 9.49896e-13 Final line search alpha, max atom move = 1 9.49896e-13 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41669 | 0.41669 | 0.41669 | 0.0 | 84.18 Neigh | 0.0075204 | 0.0075204 | 0.0075204 | 0.0 | 1.52 Comm | 0.016712 | 0.016712 | 0.016712 | 0.0 | 3.38 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.15 Other | | 0.05315 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326844 -409.7949 -409.7949 34.27958 46.228761 3.2059342 53.404045 -409.7949 0 1326900 -409.79493 -409.79493 -2.5363834 -4.7509255 0.81631004 -3.6745347 -409.79493 0 1327000 -409.79493 -409.79493 -0.52756352 -0.25365413 -1.4454301 0.11639368 -409.79493 0 1327100 -409.79493 -409.79493 -0.077398939 0.021368807 -0.058155257 -0.19541037 -409.79493 0 1327200 -409.79493 -409.79493 -0.012633256 -0.16173006 -0.27321842 0.39704871 -409.79493 0 1327300 -409.79493 -409.79493 -0.00016350869 -0.00027521155 6.3361305e-05 -0.00027867581 -409.79493 0 1327400 -409.79493 -409.79493 -2.8551458e-07 -6.2276199e-06 -3.7567339e-06 9.1278101e-06 -409.79493 0 1327500 -409.79493 -409.79493 6.4695311e-08 -5.5372583e-08 1.4628024e-07 1.0317828e-07 -409.79493 0 1327600 -409.79493 -409.79493 1.3816833e-08 2.1658201e-08 -1.735567e-08 3.7147967e-08 -409.79493 0 1327653 -409.79493 -409.79493 7.6577872e-10 2.387274e-09 2.3184747e-09 -2.4084125e-09 -409.79493 0 Loop time of 0.517256 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.794900771 -409.794930682 -409.794930682 Force two-norm initial, final = 0.0642279 3.95459e-12 Force max component initial, final = 0.0457703 2.06418e-12 Final line search alpha, max atom move = 1 2.06418e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43896 | 0.43896 | 0.43896 | 0.0 | 84.86 Neigh | 0.0045559 | 0.0045559 | 0.0045559 | 0.0 | 0.88 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 3.33 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.15 Other | | 0.05562 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327653 -409.80482 -409.80482 -77.688958 -67.717349 -14.959087 -150.39044 -409.80482 0 1327700 -409.80492 -409.80492 2.2880964 1.5501912 2.6802017 2.6338964 -409.80492 0 1327800 -409.80493 -409.80493 0.80548969 1.6120205 2.2477666 -1.443318 -409.80493 0 1327900 -409.80493 -409.80493 0.27968539 -1.0692877 0.47954541 1.4287984 -409.80493 0 1328000 -409.80493 -409.80493 0.28302412 -0.056831578 0.42248127 0.48342267 -409.80493 0 1328061 -409.80493 -409.80493 0.00072356698 -7.2147767e-05 -0.0015602872 0.0038031359 -409.80493 0 Loop time of 0.314658 on 1 procs for 408 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.804815772 -409.804927073 -409.804927073 Force two-norm initial, final = 0.147562 1.29352e-05 Force max component initial, final = 0.128897 3.25953e-06 Final line search alpha, max atom move = 1 3.25953e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27326 | 0.27326 | 0.27326 | 0.0 | 86.84 Neigh | 0.0070157 | 0.0070157 | 0.0070157 | 0.0 | 2.23 Comm | 0.0084488 | 0.0084488 | 0.0084488 | 0.0 | 2.69 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.12 Other | | 0.02549 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328061 -409.82817 -409.82817 -75.218007 77.780144 -27.590887 -275.84328 -409.82817 0 1328100 -409.8285 -409.8285 12.282096 1.4609366 21.711455 13.673898 -409.8285 0 1328200 -409.82852 -409.82852 0.30339077 0.35233754 0.30389663 0.25393814 -409.82852 0 1328300 -409.82852 -409.82852 0.24800036 0.024737986 0.53374567 0.18551743 -409.82852 0 1328400 -409.82852 -409.82852 0.047251282 0.061225726 0.076760793 0.0037673282 -409.82852 0 1328500 -409.82852 -409.82852 -2.8742525e-06 -0.00047535219 0.00039270952 7.4019913e-05 -409.82852 0 1328566 -409.82852 -409.82852 2.9119469e-05 3.8287053e-05 2.9100946e-05 1.997041e-05 -409.82852 0 Loop time of 0.316815 on 1 procs for 505 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.828167468 -409.828521598 -409.828521598 Force two-norm initial, final = 0.257104 5.16913e-08 Force max component initial, final = 0.236404 3.28084e-08 Final line search alpha, max atom move = 1 3.28084e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26189 | 0.26189 | 0.26189 | 0.0 | 82.66 Neigh | 0.010433 | 0.010433 | 0.010433 | 0.0 | 3.29 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 3.46 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.14 Other | | 0.033 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328566 -409.86335 -409.86335 -115.63464 116.08216 -41.599057 -421.38703 -409.86335 0 1328600 -409.86414 -409.86414 25.448409 21.285864 27.776664 27.282698 -409.86414 0 1328700 -409.86418 -409.86418 -0.14144255 0.27976452 -0.82711165 0.12301948 -409.86418 0 1328800 -409.86418 -409.86418 0.13434649 0.18161304 0.19623548 0.025190953 -409.86418 0 1328900 -409.86418 -409.86418 0.089877404 -0.093095859 0.080768184 0.28195989 -409.86418 0 1329000 -409.86418 -409.86418 0.00017843971 9.8398689e-05 2.6359856e-05 0.0004105606 -409.86418 0 1329100 -409.86418 -409.86418 -3.2171593e-05 -7.4674439e-05 1.0376309e-06 -2.2877972e-05 -409.86418 0 1329200 -409.86418 -409.86418 6.5469674e-09 3.9608148e-07 2.7427982e-07 -6.507204e-07 -409.86418 0 1329300 -409.86418 -409.86418 -3.2700049e-09 -4.0935763e-09 -3.7040794e-09 -2.0123589e-09 -409.86418 0 1329400 -409.86418 -409.86418 -4.2256842e-10 -1.6915343e-09 -1.1093823e-09 1.5332113e-09 -409.86418 0 1329413 -409.86418 -409.86418 1.4858803e-09 5.8027322e-10 2.4465009e-09 1.4308669e-09 -409.86418 0 Loop time of 0.539893 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.863348841 -409.864175457 -409.864175457 Force two-norm initial, final = 0.391989 2.76809e-12 Force max component initial, final = 0.361109 2.09633e-12 Final line search alpha, max atom move = 1 2.09633e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44311 | 0.44311 | 0.44311 | 0.0 | 82.07 Neigh | 0.020579 | 0.020579 | 0.020579 | 0.0 | 3.81 Comm | 0.018822 | 0.018822 | 0.018822 | 0.0 | 3.49 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.15 Other | | 0.05646 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329413 -409.90972 -409.90972 -150.00195 155.58121 -53.78955 -551.79752 -409.90972 0 1329500 -409.91116 -409.91116 13.185348 11.74923 19.70709 8.0997247 -409.91116 0 1329600 -409.91116 -409.91116 0.55074696 1.3430249 -0.69983818 1.0090541 -409.91116 0 1329700 -409.91116 -409.91116 0.46328474 0.069149334 1.1787058 0.14199904 -409.91116 0 1329800 -409.91116 -409.91116 0.082092526 0.064428779 0.11613787 0.065710924 -409.91116 0 1329900 -409.91116 -409.91116 0.000337565 0.00091862024 0.00090497685 -0.00081090209 -409.91116 0 1330000 -409.91116 -409.91116 -1.0807054e-06 2.3297165e-06 5.1786247e-07 -6.0896952e-06 -409.91116 0 1330100 -409.91116 -409.91116 -1.6333303e-10 2.576144e-09 1.5988025e-09 -4.6649456e-09 -409.91116 0 1330200 -409.91116 -409.91116 -1.2989173e-08 -2.9637802e-08 -7.3531533e-09 -1.9765638e-09 -409.91116 0 1330300 -409.91116 -409.91116 2.3705941e-10 1.0172151e-09 -1.6575719e-09 1.3515351e-09 -409.91116 0 1330336 -409.91116 -409.91116 1.5920637e-09 2.2403175e-09 -1.6423207e-10 2.7001058e-09 -409.91116 0 Loop time of 0.575674 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909724411 -409.911161345 -409.911161345 Force two-norm initial, final = 0.514133 3.79618e-12 Force max component initial, final = 0.472807 2.31379e-12 Final line search alpha, max atom move = 1 2.31379e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47569 | 0.47569 | 0.47569 | 0.0 | 82.63 Neigh | 0.019549 | 0.019549 | 0.019549 | 0.0 | 3.40 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 3.46 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.14 Other | | 0.05955 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330336 -409.96612 -409.96612 -193.95797 161.06839 -70.649798 -672.29252 -409.96612 0 1330400 -409.96828 -409.96828 2.6218145 0.52308975 -18.60126 25.943614 -409.96828 0 1330500 -409.96832 -409.96832 0.31153965 0.7380078 -3.4172703 3.6138815 -409.96832 0 1330600 -409.96833 -409.96833 -0.039502065 0.44575971 -0.066491631 -0.49777427 -409.96833 0 1330700 -409.96833 -409.96833 0.39555293 0.47579418 0.51008739 0.20077722 -409.96833 0 1330800 -409.96833 -409.96833 0.16569463 0.37622697 0.051917727 0.068939203 -409.96833 0 1330900 -409.96833 -409.96833 0.010717997 0.01477341 0.013040246 0.004340336 -409.96833 0 1331000 -409.96833 -409.96833 0.067124845 0.016610847 0.11440108 0.070362609 -409.96833 0 1331100 -409.96833 -409.96833 -0.00018416555 0.00077845048 -0.0012840908 -4.6856341e-05 -409.96833 0 1331200 -409.96833 -409.96833 1.177366e-07 1.0358742e-06 2.7058711e-06 -3.3885355e-06 -409.96833 0 1331300 -409.96833 -409.96833 -3.5792029e-08 -4.2890257e-08 -1.7682356e-08 -4.6803474e-08 -409.96833 0 1331400 -409.96833 -409.96833 -1.5640714e-09 -2.7985367e-09 -1.2671963e-09 -6.2648135e-10 -409.96833 0 1331405 -409.96833 -409.96833 6.9608724e-10 2.8352184e-10 1.1818757e-09 6.2286421e-10 -409.96833 0 Loop time of 0.772101 on 1 procs for 1069 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.966121205 -409.968325498 -409.968325498 Force two-norm initial, final = 0.621225 2.28745e-12 Force max component initial, final = 0.575963 1.01236e-12 Final line search alpha, max atom move = 1 1.01236e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63173 | 0.63173 | 0.63173 | 0.0 | 81.82 Neigh | 0.030891 | 0.030891 | 0.030891 | 0.0 | 4.00 Comm | 0.037748 | 0.037748 | 0.037748 | 0.0 | 4.89 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.13 Other | | 0.07055 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331405 -410.0322 -410.0322 -225.04078 170.19747 -81.395812 -763.92401 -410.0322 0 1331500 -410.03517 -410.03517 16.976493 -8.6313766 33.192147 26.368709 -410.03517 0 1331600 -410.03521 -410.03521 -0.066416323 2.223438 -0.0017731831 -2.4209138 -410.03521 0 1331700 -410.03522 -410.03522 1.1550792 0.32246908 1.469111 1.6736575 -410.03522 0 1331800 -410.03522 -410.03522 -0.012610581 -0.1741776 0.18587285 -0.04952699 -410.03522 0 1331900 -410.03522 -410.03522 0.0011672155 -0.002931143 0.024697667 -0.018264877 -410.03522 0 1332000 -410.03522 -410.03522 -0.0022461267 -0.013688876 0.011120052 -0.0041695555 -410.03522 0 1332100 -410.03522 -410.03522 -1.1966007e-06 -6.5438137e-07 -3.2951655e-06 3.5974484e-07 -410.03522 0 1332200 -410.03522 -410.03522 -7.2213463e-09 -4.1076082e-08 4.7163141e-08 -2.7751098e-08 -410.03522 0 1332223 -410.03522 -410.03522 6.316716e-09 3.3535623e-09 8.7860115e-09 6.8105743e-09 -410.03522 0 Loop time of 0.735882 on 1 procs for 818 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032201027 -410.035216324 -410.035216324 Force two-norm initial, final = 0.704018 1.07379e-11 Force max component initial, final = 0.65433 7.52384e-12 Final line search alpha, max atom move = 1 7.52384e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6024 | 0.6024 | 0.6024 | 0.0 | 81.86 Neigh | 0.028294 | 0.028294 | 0.028294 | 0.0 | 3.84 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 2.63 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.11 Other | | 0.08489 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332223 -410.10614 -410.10614 -220.00375 221.91052 -74.941468 -806.9803 -410.10614 0 1332300 -410.10955 -410.10955 -3.9264977 0.49207934 -4.3208116 -7.9507609 -410.10955 0 1332400 -410.10963 -410.10963 -0.62108952 -2.7678499 0.71105572 0.19352565 -410.10963 0 1332500 -410.10963 -410.10963 0.48277421 0.48015432 -0.13979016 1.1079585 -410.10963 0 1332600 -410.10963 -410.10963 -0.056222303 -0.10440345 -0.14967761 0.085414154 -410.10963 0 1332700 -410.10963 -410.10963 -0.035654325 -0.0035504967 -0.090272639 -0.01313984 -410.10963 0 1332750 -410.10963 -410.10963 -0.0059736049 -0.0051344512 -0.013156016 0.00036965242 -410.10963 0 Loop time of 0.439868 on 1 procs for 527 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106144961 -410.109632355 -410.109632355 Force two-norm initial, final = 0.751827 1.37721e-05 Force max component initial, final = 0.691029 1.12634e-05 Final line search alpha, max atom move = 1 1.12634e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35264 | 0.35264 | 0.35264 | 0.0 | 80.17 Neigh | 0.027322 | 0.027322 | 0.027322 | 0.0 | 6.21 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 2.92 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.11 Other | | 0.0465 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332750 -410.18353 -410.18353 -233.00467 215.87774 -75.514031 -839.37771 -410.18353 0 1332800 -410.18694 -410.18694 -14.409073 -7.1034878 -17.939766 -18.183965 -410.18694 0 1332900 -410.18703 -410.18703 -0.21221459 -7.8709071 -2.2375348 9.4717982 -410.18703 0 1333000 -410.18704 -410.18704 -0.17393432 -0.17791119 -0.12697617 -0.2169156 -410.18704 0 1333100 -410.18704 -410.18704 -0.44053858 -0.88152315 -0.59859655 0.15850397 -410.18704 0 1333200 -410.18704 -410.18704 -0.025945932 -0.064243891 0.11009719 -0.12369109 -410.18704 0 1333300 -410.18704 -410.18704 -0.00017738876 -0.0012585995 0.0017427745 -0.0010163413 -410.18704 0 1333400 -410.18704 -410.18704 -0.00021652557 -0.00088135256 -3.9167503e-05 0.00027094335 -410.18704 0 1333500 -410.18704 -410.18704 -1.7030651e-06 1.1793845e-05 -1.2619339e-06 -1.5641106e-05 -410.18704 0 1333527 -410.18704 -410.18704 4.0818689e-09 1.670269e-08 -3.2114596e-09 -1.2456239e-09 -410.18704 0 Loop time of 0.480519 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.183525113 -410.187037022 -410.187037022 Force two-norm initial, final = 0.778198 1.74502e-11 Force max component initial, final = 0.718589 1.42925e-11 Final line search alpha, max atom move = 1 1.42925e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38791 | 0.38791 | 0.38791 | 0.0 | 80.73 Neigh | 0.026248 | 0.026248 | 0.026248 | 0.0 | 5.46 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 3.56 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.14 Other | | 0.04848 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333527 -410.25831 -410.25831 -176.54206 247.16879 -6.2517389 -770.54325 -410.25831 0 1333600 -410.26128 -410.26128 1.2364587 -1.5090709 1.7436714 3.4747757 -410.26128 0 1333700 -410.26133 -410.26133 -3.5392325 -1.7859867 -3.7464524 -5.0852585 -410.26133 0 1333800 -410.26133 -410.26133 0.20641011 0.91142134 -0.84264394 0.55045292 -410.26133 0 1333900 -410.26133 -410.26133 0.1836418 0.47027582 0.11010457 -0.02945498 -410.26133 0 1334000 -410.26133 -410.26133 -0.0028555427 -0.020846664 -0.043624353 0.055904389 -410.26133 0 1334100 -410.26133 -410.26133 -0.00019379152 -0.0039631711 0.0076938039 -0.0043120074 -410.26133 0 1334159 -410.26133 -410.26133 6.5720707e-05 0.00011895906 8.8312873e-05 -1.0109813e-05 -410.26133 0 Loop time of 0.790071 on 1 procs for 632 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258306961 -410.261334887 -410.261334887 Force two-norm initial, final = 0.723398 3.50434e-07 Force max component initial, final = 0.659517 1.01774e-07 Final line search alpha, max atom move = 1 1.01774e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6115 | 0.6115 | 0.6115 | 0.0 | 77.40 Neigh | 0.047756 | 0.047756 | 0.047756 | 0.0 | 6.04 Comm | 0.074887 | 0.074887 | 0.074887 | 0.0 | 9.48 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.08 Other | | 0.05523 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334159 -410.32398 -410.32398 -191.55019 158.5357 -46.634251 -686.55202 -410.32398 0 1334200 -410.32635 -410.32635 41.438157 86.440731 39.08854 -1.2148011 -410.32635 0 1334300 -410.32644 -410.32644 -0.5347409 0.20057594 0.18243331 -1.9872319 -410.32644 0 1334400 -410.32644 -410.32644 0.34991166 0.31798465 0.21310075 0.51864957 -410.32644 0 1334500 -410.32644 -410.32644 0.24379052 0.23308887 -0.12159181 0.61987449 -410.32644 0 1334600 -410.32644 -410.32644 -2.9608395e-05 -0.00055892389 -0.00020491421 0.00067501292 -410.32644 0 1334700 -410.32644 -410.32644 4.2777328e-06 3.9925265e-08 7.7483815e-06 5.0448915e-06 -410.32644 0 1334800 -410.32644 -410.32644 -4.5778127e-07 -4.8425816e-07 -4.1949889e-07 -4.6958677e-07 -410.32644 0 1334900 -410.32644 -410.32644 9.0083618e-09 5.9778068e-09 1.2166726e-09 1.9830606e-08 -410.32644 0 1334972 -410.32644 -410.32644 2.9206356e-09 3.6448196e-09 3.5149907e-09 1.6020964e-09 -410.32644 0 Loop time of 0.829902 on 1 procs for 813 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323981163 -410.32644469 -410.32644469 Force two-norm initial, final = 0.633023 4.94283e-12 Force max component initial, final = 0.587529 3.1179e-12 Final line search alpha, max atom move = 1 3.1179e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62748 | 0.62748 | 0.62748 | 0.0 | 75.61 Neigh | 0.04758 | 0.04758 | 0.04758 | 0.0 | 5.73 Comm | 0.042974 | 0.042974 | 0.042974 | 0.0 | 5.18 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.1109 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334972 -410.37423 -410.37423 -100.65973 134.1569 -15.356796 -420.7793 -410.37423 0 1335000 -410.37532 -410.37532 -11.8071 76.398877 -61.994376 -49.825802 -410.37532 0 1335100 -410.37543 -410.37543 4.2470928 5.9487692 6.0299414 0.76256788 -410.37543 0 1335200 -410.37543 -410.37543 -0.080945821 -1.1009183 0.73869495 0.11938588 -410.37543 0 1335300 -410.37543 -410.37543 0.025785863 -0.25263662 0.5167693 -0.18677509 -410.37543 0 1335400 -410.37543 -410.37543 0.071712279 0.017987564 0.20258711 -0.0054378409 -410.37543 0 1335500 -410.37543 -410.37543 -0.3735842 -0.26360237 -0.53907247 -0.31807778 -410.37543 0 1335600 -410.37543 -410.37543 0.009886714 -0.059525164 -0.0051530582 0.094338364 -410.37543 0 1335700 -410.37543 -410.37543 0.029504497 -0.021437185 0.095073324 0.014877353 -410.37543 0 1335800 -410.37543 -410.37543 0.00019616224 0.00019402895 0.00020041716 0.00019404059 -410.37543 0 1335900 -410.37543 -410.37543 1.1184672e-05 1.972373e-06 -9.968041e-06 4.1549683e-05 -410.37543 0 1336000 -410.37543 -410.37543 1.3695526e-09 -1.1034804e-07 1.5396483e-07 -3.950813e-08 -410.37543 0 1336100 -410.37543 -410.37543 2.7203673e-09 -4.0677081e-08 4.3012776e-09 4.4536905e-08 -410.37543 0 1336180 -410.37543 -410.37543 -1.8607001e-09 4.6529073e-09 -7.1947793e-09 -3.0402283e-09 -410.37543 0 Loop time of 0.775888 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374225351 -410.375433513 -410.375433513 Force two-norm initial, final = 0.402352 8.58591e-12 Force max component initial, final = 0.360029 6.15569e-12 Final line search alpha, max atom move = 1 6.15569e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63461 | 0.63461 | 0.63461 | 0.0 | 81.79 Neigh | 0.030007 | 0.030007 | 0.030007 | 0.0 | 3.87 Comm | 0.02742 | 0.02742 | 0.02742 | 0.0 | 3.53 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.15 Other | | 0.08251 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336180 -410.40266 -410.40266 -38.619652 60.142896 21.054419 -197.05627 -410.40266 0 1336200 -410.40295 -410.40295 -9.8736972 1.7281512 1.3940071 -32.74325 -410.40295 0 1336300 -410.40297 -410.40297 1.5957176 1.3676863 2.7894224 0.63004417 -410.40297 0 1336400 -410.40298 -410.40298 -0.1166796 -0.31576485 -0.80647176 0.77219782 -410.40298 0 1336500 -410.40298 -410.40298 -0.73540195 -0.53762452 -0.96101715 -0.70756418 -410.40298 0 1336600 -410.40298 -410.40298 0.025779517 0.052321996 -0.061026206 0.086042761 -410.40298 0 1336700 -410.40298 -410.40298 -0.0021305613 -0.0020688264 -0.0024697986 -0.0018530588 -410.40298 0 1336800 -410.40298 -410.40298 -2.4716527e-07 2.5041538e-07 3.155414e-05 -3.2546051e-05 -410.40298 0 1336842 -410.40298 -410.40298 1.4261321e-06 -2.9131856e-06 2.2285426e-07 6.9687277e-06 -410.40298 0 Loop time of 0.40628 on 1 procs for 662 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402658701 -410.402975565 -410.402975565 Force two-norm initial, final = 0.192348 1.65182e-08 Force max component initial, final = 0.168591 5.9625e-09 Final line search alpha, max atom move = 1 5.9625e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33459 | 0.33459 | 0.33459 | 0.0 | 82.35 Neigh | 0.014152 | 0.014152 | 0.014152 | 0.0 | 3.48 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 3.55 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.04244 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336842 -410.40608 -410.40608 -10.73511 -55.490634 58.686319 -35.401016 -410.40608 0 1336900 -410.40611 -410.40611 -4.3208085 -2.6675635 -2.1486022 -8.1462596 -410.40611 0 1337000 -410.40611 -410.40611 0.94343728 0.9192899 2.1907873 -0.27976533 -410.40611 0 1337100 -410.40611 -410.40611 0.45980929 1.3243907 0.074786182 -0.019748985 -410.40611 0 1337200 -410.40611 -410.40611 0.0018625767 -0.085832405 -0.18428524 0.27570538 -410.40611 0 1337300 -410.40611 -410.40611 -0.0024084425 -0.0024182933 -0.0030146485 -0.0017923858 -410.40611 0 1337333 -410.40611 -410.40611 6.9124437e-06 0.00021189601 -6.2101127e-05 -0.00012905755 -410.40611 0 Loop time of 0.555597 on 1 procs for 491 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40607551 -410.406112238 -410.406112238 Force two-norm initial, final = 0.078745 4.18314e-07 Force max component initial, final = 0.0502072 1.81287e-07 Final line search alpha, max atom move = 1 1.81287e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48251 | 0.48251 | 0.48251 | 0.0 | 86.84 Neigh | 0.0045769 | 0.0045769 | 0.0045769 | 0.0 | 0.82 Comm | 0.010455 | 0.010455 | 0.010455 | 0.0 | 1.88 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.09 Other | | 0.05748 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337333 -410.3853 -410.3853 -30.199562 -206.23882 17.059796 98.580335 -410.3853 0 1337400 -410.38544 -410.38544 -0.27471877 -1.4151163 1.2726955 -0.68173553 -410.38544 0 1337500 -410.38544 -410.38544 0.19593786 0.13116381 -0.55882527 1.015475 -410.38544 0 1337600 -410.38544 -410.38544 0.1097013 -0.21904673 0.31969257 0.22845807 -410.38544 0 1337700 -410.38544 -410.38544 0.0098921211 -0.64946622 0.66283508 0.016307502 -410.38544 0 1337800 -410.38544 -410.38544 0.0018968358 -0.013937526 -0.012735052 0.032363086 -410.38544 0 1337870 -410.38544 -410.38544 8.4541859e-05 -0.00040190002 0.00010235279 0.00055317281 -410.38544 0 Loop time of 0.519455 on 1 procs for 537 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385295023 -410.385439441 -410.385439441 Force two-norm initial, final = 0.202967 1.1547e-06 Force max component initial, final = 0.176439 4.73203e-07 Final line search alpha, max atom move = 1 4.73203e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43285 | 0.43285 | 0.43285 | 0.0 | 83.33 Neigh | 0.0036159 | 0.0036159 | 0.0036159 | 0.0 | 0.70 Comm | 0.028664 | 0.028664 | 0.028664 | 0.0 | 5.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.12 Other | | 0.05362 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337870 -410.34388 -410.34388 79.440555 -219.40892 97.958125 359.77246 -410.34388 0 1337900 -410.34482 -410.34482 -12.602518 -2.3655304 -21.999297 -13.442727 -410.34482 0 1338000 -410.34488 -410.34488 0.083207926 -0.85210823 1.0056254 0.096106646 -410.34488 0 1338100 -410.34488 -410.34488 0.65939833 2.0165756 0.3729977 -0.41137826 -410.34488 0 1338200 -410.34488 -410.34488 0.55357703 1.2316427 0.1850915 0.24399687 -410.34488 0 1338300 -410.34488 -410.34488 -0.00057827191 0.011060957 -0.0069527058 -0.0058430666 -410.34488 0 1338400 -410.34488 -410.34488 -6.3468707e-06 -0.00018207351 -0.00043719852 0.00060023142 -410.34488 0 1338500 -410.34488 -410.34488 1.2384863e-08 5.1598359e-08 -1.3824692e-07 1.2380315e-07 -410.34488 0 1338600 -410.34488 -410.34488 -7.4933671e-10 -1.768115e-08 -1.5001952e-08 3.0435092e-08 -410.34488 0 1338700 -410.34488 -410.34488 2.3837271e-08 8.8854325e-09 2.7877987e-08 3.4748394e-08 -410.34488 0 1338725 -410.34488 -410.34488 1.0227477e-08 2.3728644e-08 1.360621e-08 -6.6524221e-09 -410.34488 0 Loop time of 0.849823 on 1 procs for 855 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343881224 -410.344876984 -410.344876984 Force two-norm initial, final = 0.390316 2.5214e-11 Force max component initial, final = 0.307782 2.03063e-11 Final line search alpha, max atom move = 1 2.03063e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7242 | 0.7242 | 0.7242 | 0.0 | 85.22 Neigh | 0.011635 | 0.011635 | 0.011635 | 0.0 | 1.37 Comm | 0.029845 | 0.029845 | 0.029845 | 0.0 | 3.51 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.11 Other | | 0.08305 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 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 = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338725 -410.28801 -410.28801 124.78826 -264.98204 115.24316 524.10365 -410.28801 0 1338800 -410.28966 -410.28966 -6.5667617 -34.515368 -12.594769 27.409852 -410.28966 0 1338900 -410.28968 -410.28968 -0.82605985 -1.535252 -0.33994366 -0.60298385 -410.28968 0 1339000 -410.28968 -410.28968 -1.013238 -0.73990941 -0.68701394 -1.6127908 -410.28968 0 1339100 -410.28968 -410.28968 0.00033285898 0.006343308 -0.0033214703 -0.0020232607 -410.28968 0 1339200 -410.28968 -410.28968 -7.7049471e-08 7.6586947e-07 -1.5355683e-06 5.3855043e-07 -410.28968 0 1339300 -410.28968 -410.28968 1.6591315e-09 3.7993789e-09 -2.6709555e-09 3.8489712e-09 -410.28968 0 1339400 -410.28968 -410.28968 -1.2878723e-08 -2.0460053e-08 -2.3536878e-09 -1.5822429e-08 -410.28968 0 1339455 -410.28968 -410.28968 1.2250293e-10 -3.8610743e-10 3.6072537e-10 3.9289085e-10 -410.28968 0 Loop time of 0.868441 on 1 procs for 730 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288009025 -410.289681393 -410.289681393 Force two-norm initial, final = 0.538912 1.19566e-12 Force max component initial, final = 0.448413 3.361e-13 Final line search alpha, max atom move = 1 3.361e-13 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67972 | 0.67972 | 0.67972 | 0.0 | 78.27 Neigh | 0.03532 | 0.03532 | 0.03532 | 0.0 | 4.07 Comm | 0.080349 | 0.080349 | 0.080349 | 0.0 | 9.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.07213 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339455 -410.22356 -410.22356 186.40849 -275.63659 117.55964 717.30243 -410.22356 0 1339500 -410.22595 -410.22595 -37.799559 0.19870795 26.479369 -140.07676 -410.22595 0 1339600 -410.22607 -410.22607 -0.39173651 -1.6939517 0.53479647 -0.016054327 -410.22607 0 1339700 -410.22607 -410.22607 -0.093407143 0.55965517 -1.9217359 1.0818593 -410.22607 0 1339800 -410.22607 -410.22607 -0.053050357 0.18862995 -0.10480603 -0.242975 -410.22607 0 1339900 -410.22607 -410.22607 0.00020493997 -0.00022534823 0.00075388289 8.6285255e-05 -410.22607 0 1340000 -410.22607 -410.22607 3.1837641e-07 -8.614636e-07 1.263168e-06 5.5342483e-07 -410.22607 0 1340100 -410.22607 -410.22607 -3.9062885e-07 -3.7891419e-07 -1.8488504e-07 -6.0808733e-07 -410.22607 0 1340176 -410.22607 -410.22607 -3.9438194e-10 -2.3114901e-09 -3.6111429e-09 4.7394872e-09 -410.22607 0 Loop time of 0.640018 on 1 procs for 721 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223563233 -410.226073825 -410.226073825 Force two-norm initial, final = 0.69433 5.74227e-12 Force max component initial, final = 0.613776 4.05477e-12 Final line search alpha, max atom move = 1 4.05477e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52891 | 0.52891 | 0.52891 | 0.0 | 82.64 Neigh | 0.025354 | 0.025354 | 0.025354 | 0.0 | 3.96 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 2.73 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.12 Other | | 0.0674 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340176 -410.27188 -410.27188 -194.02209 -25.354135 -12.856319 -543.85582 -410.27188 0 1340200 -410.27313 -410.27313 -39.270799 -59.780929 -52.765565 -5.2659043 -410.27313 0 1340300 -410.27327 -410.27327 -5.945406 2.8044301 -17.495611 -3.1450376 -410.27327 0 1340400 -410.27327 -410.27327 -0.023450016 -0.33031323 0.2636757 -0.0037125134 -410.27327 0 1340500 -410.27327 -410.27327 0.15443384 0.43233199 -0.1416155 0.17258502 -410.27327 0 1340600 -410.27327 -410.27327 -0.019322473 -0.025075479 -0.022210326 -0.010681615 -410.27327 0 1340700 -410.27327 -410.27327 -2.6868758e-05 5.7495125e-06 1.2104145e-05 -9.8459932e-05 -410.27327 0 1340800 -410.27327 -410.27327 2.5688864e-08 1.1165353e-07 2.5178895e-08 -5.9765832e-08 -410.27327 0 1340900 -410.27327 -410.27327 -2.8303555e-09 5.0339058e-09 -1.0658844e-09 -1.2459088e-08 -410.27327 0 1341000 -410.27327 -410.27327 6.7501338e-09 5.3867057e-09 8.1928295e-09 6.6708661e-09 -410.27327 0 1341073 -410.27327 -410.27327 -3.5787638e-09 -1.7749874e-09 -6.9520372e-11 -8.8917837e-09 -410.27327 0 Loop time of 0.691714 on 1 procs for 897 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271884653 -410.273270617 -410.273270617 Force two-norm initial, final = 0.488072 7.86488e-12 Force max component initial, final = 0.46544 7.61034e-12 Final line search alpha, max atom move = 1 7.61034e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52382 | 0.52382 | 0.52382 | 0.0 | 75.73 Neigh | 0.064008 | 0.064008 | 0.064008 | 0.0 | 9.25 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 3.33 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.13 Other | | 0.07982 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341073 -410.2093 -410.2093 193.13545 -289.59347 166.6297 702.37011 -410.2093 0 1341100 -410.21148 -410.21148 -19.692206 13.720495 -40.765349 -32.031764 -410.21148 0 1341200 -410.21164 -410.21164 15.784176 20.000795 2.7744234 24.577311 -410.21164 0 1341300 -410.21164 -410.21164 -1.3645636 -2.9364345 -6.2449973 5.087741 -410.21164 0 1341400 -410.21164 -410.21164 -0.003195342 0.019132218 -0.021745918 -0.0069723258 -410.21164 0 1341500 -410.21164 -410.21164 5.8128034e-07 4.1231661e-07 6.6940808e-07 6.6211633e-07 -410.21164 0 1341600 -410.21164 -410.21164 -1.0956702e-08 -1.1350068e-08 -1.2541976e-08 -8.9780633e-09 -410.21164 0 1341700 -410.21164 -410.21164 3.8871125e-10 -4.5852561e-10 8.6165405e-09 -6.9918811e-09 -410.21164 0 1341702 -410.21164 -410.21164 -8.7967249e-10 -3.7586565e-10 -1.3583881e-09 -9.0476371e-10 -410.21164 0 Loop time of 0.567752 on 1 procs for 629 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.209303475 -410.211642365 -410.211642365 Force two-norm initial, final = 0.693163 2.5397e-12 Force max component initial, final = 0.601004 1.16241e-12 Final line search alpha, max atom move = 1 1.16241e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45974 | 0.45974 | 0.45974 | 0.0 | 80.98 Neigh | 0.038874 | 0.038874 | 0.038874 | 0.0 | 6.85 Comm | 0.016719 | 0.016719 | 0.016719 | 0.0 | 2.94 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.12 Other | | 0.05158 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341702 -410.14907 -410.14907 192.56806 -269.91823 153.52312 694.09928 -410.14907 0 1341800 -410.1513 -410.1513 -0.059939135 1.0108641 -1.3382072 0.14752567 -410.1513 0 1341900 -410.1513 -410.1513 -2.2738459 -1.8264772 -2.1473391 -2.8477214 -410.1513 0 1342000 -410.1513 -410.1513 -0.002351394 -0.016561719 0.038140091 -0.028632553 -410.1513 0 1342100 -410.1513 -410.1513 -0.00016605777 -0.0014060154 0.00022488224 0.00068295987 -410.1513 0 1342200 -410.1513 -410.1513 1.4238229e-07 1.3533887e-07 1.3246909e-07 1.593389e-07 -410.1513 0 1342300 -410.1513 -410.1513 3.7513953e-09 3.7818988e-09 6.4062744e-09 1.0660127e-09 -410.1513 0 1342312 -410.1513 -410.1513 -2.4268397e-09 -2.002021e-09 -1.5959487e-09 -3.6825493e-09 -410.1513 0 Loop time of 0.518547 on 1 procs for 610 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.149071223 -410.151300825 -410.151300825 Force two-norm initial, final = 0.6777 4.79133e-12 Force max component initial, final = 0.594024 3.15115e-12 Final line search alpha, max atom move = 1 3.15115e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41593 | 0.41593 | 0.41593 | 0.0 | 80.21 Neigh | 0.020894 | 0.020894 | 0.020894 | 0.0 | 4.03 Comm | 0.031962 | 0.031962 | 0.031962 | 0.0 | 6.16 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.13 Other | | 0.049 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342312 -410.09472 -410.09472 198.89455 -191.81854 141.80251 646.69967 -410.09472 0 1342400 -410.09661 -410.09661 -4.8724031 2.8641735 -2.0204769 -15.460906 -410.09661 0 1342500 -410.09662 -410.09662 -0.96707292 -0.55582293 -2.7391181 0.39372225 -410.09662 0 1342600 -410.09662 -410.09662 -0.83215025 0.0062251047 -3.2812234 0.77854749 -410.09662 0 1342700 -410.09662 -410.09662 0.00077116502 -0.022479488 0.022229082 0.0025639014 -410.09662 0 1342770 -410.09662 -410.09662 0.01144048 0.0040012026 -0.018663397 0.048983633 -410.09662 0 Loop time of 0.359263 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094721784 -410.096620204 -410.096620204 Force two-norm initial, final = 0.615281 7.16525e-05 Force max component initial, final = 0.553551 4.19238e-05 Final line search alpha, max atom move = 1 4.19238e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28241 | 0.28241 | 0.28241 | 0.0 | 78.61 Neigh | 0.023641 | 0.023641 | 0.023641 | 0.0 | 6.58 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 3.74 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.14 Other | | 0.03918 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342770 -410.05012 -410.05012 169.14592 -154.00857 115.44692 545.99941 -410.05012 0 1342800 -410.05138 -410.05138 -33.829926 -114.74862 23.214647 -9.9557993 -410.05138 0 1342900 -410.05147 -410.05147 1.1517289 0.31159328 0.17628061 2.9673127 -410.05147 0 1343000 -410.05147 -410.05147 0.27036346 0.18052308 0.20911112 0.42145618 -410.05147 0 1343100 -410.05147 -410.05147 0.0025505189 -0.04821121 0.038256185 0.017606582 -410.05147 0 1343200 -410.05147 -410.05147 -1.3696215e-05 -1.9290253e-05 -1.2385922e-05 -9.4124702e-06 -410.05147 0 1343300 -410.05147 -410.05147 1.1739028e-09 8.0421256e-08 -6.3129117e-08 -1.377043e-08 -410.05147 0 1343400 -410.05147 -410.05147 5.1990987e-09 1.6314089e-09 1.4340736e-08 -3.7484915e-10 -410.05147 0 1343419 -410.05147 -410.05147 -2.2700394e-09 5.4048846e-09 -2.858199e-09 -9.3568039e-09 -410.05147 0 Loop time of 0.89857 on 1 procs for 649 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.050123533 -410.051470863 -410.051470863 Force two-norm initial, final = 0.516777 9.96891e-12 Force max component initial, final = 0.467437 8.00983e-12 Final line search alpha, max atom move = 1 8.00983e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70718 | 0.70718 | 0.70718 | 0.0 | 78.70 Neigh | 0.039664 | 0.039664 | 0.039664 | 0.0 | 4.41 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 2.48 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.07 Other | | 0.1286 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343419 -410.01591 -410.01591 113.98526 -146.14184 79.179218 408.91841 -410.01591 0 1343500 -410.01665 -410.01665 -0.56347323 8.9326106 -14.03162 3.4085901 -410.01665 0 1343600 -410.01666 -410.01666 -1.1869017 -1.2952068 -0.72164132 -1.5438571 -410.01666 0 1343700 -410.01666 -410.01666 -1.0304101 -0.74330404 -1.9430647 -0.40486161 -410.01666 0 1343800 -410.01666 -410.01666 -0.87016045 -0.3827483 -1.3966374 -0.8310956 -410.01666 0 1343900 -410.01666 -410.01666 0.17849956 0.2309034 0.19360351 0.11099178 -410.01666 0 1344000 -410.01666 -410.01666 0.0051010981 0.0080222445 0.0035504805 0.0037305693 -410.01666 0 1344100 -410.01666 -410.01666 0.002950038 0.0028287292 0.0031419271 0.0028794578 -410.01666 0 1344200 -410.01666 -410.01666 2.396284e-06 2.3444208e-06 2.0997551e-06 2.7446763e-06 -410.01666 0 1344300 -410.01666 -410.01666 4.0264031e-08 2.0472754e-08 6.890815e-08 3.1411189e-08 -410.01666 0 1344367 -410.01666 -410.01666 -4.1404534e-10 9.2099313e-09 -2.9034493e-09 -7.5486181e-09 -410.01666 0 Loop time of 0.710966 on 1 procs for 948 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015906568 -410.016659513 -410.016659513 Force two-norm initial, final = 0.393209 1.07122e-11 Force max component initial, final = 0.350134 7.88763e-12 Final line search alpha, max atom move = 1 7.88763e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57513 | 0.57513 | 0.57513 | 0.0 | 80.89 Neigh | 0.029874 | 0.029874 | 0.029874 | 0.0 | 4.20 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 3.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.14 Other | | 0.08259 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344367 -409.99282 -409.99282 74.353583 -95.834435 50.470925 268.42426 -409.99282 0 1344400 -409.99313 -409.99313 -13.702953 -31.429616 -19.308418 9.6291739 -409.99313 0 1344500 -409.99315 -409.99315 -2.0180946 -2.8892264 -2.3716432 -0.79341412 -409.99315 0 1344600 -409.99315 -409.99315 -1.1760288 -3.4446084 0.33182517 -0.41530317 -409.99315 0 1344700 -409.99315 -409.99315 -0.17786987 -0.096312615 -0.35413849 -0.083158515 -409.99315 0 1344800 -409.99315 -409.99315 0.012385526 0.047213343 0.013716739 -0.023773504 -409.99315 0 1344900 -409.99315 -409.99315 0.0042141077 -0.0040088931 0.0056653765 0.01098584 -409.99315 0 1344971 -409.99315 -409.99315 -0.0004309134 -0.00063338413 -0.00077738941 0.00011803334 -409.99315 0 Loop time of 0.886294 on 1 procs for 604 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.992824605 -409.993151003 -409.993151003 Force two-norm initial, final = 0.257816 1.04477e-06 Force max component initial, final = 0.229861 6.65738e-07 Final line search alpha, max atom move = 1 6.65738e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67121 | 0.67121 | 0.67121 | 0.0 | 75.73 Neigh | 0.061382 | 0.061382 | 0.061382 | 0.0 | 6.93 Comm | 0.026928 | 0.026928 | 0.026928 | 0.0 | 3.04 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.01669 | 0.01669 | 0.01669 | 0.0 | 1.88 Other | | 0.1099 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344971 -409.98263 -409.98263 83.034204 72.83118 25.372632 150.8988 -409.98263 0 1345000 -409.98273 -409.98273 22.163686 8.9059809 37.827415 19.757662 -409.98273 0 1345100 -409.98274 -409.98274 -0.24942089 -0.018344764 -0.68601746 -0.043900449 -409.98274 0 1345200 -409.98274 -409.98274 0.10763669 0.12151783 0.11614099 0.085251259 -409.98274 0 1345258 -409.98274 -409.98274 -0.00027379092 0.0020866673 0.0021577848 -0.0050658249 -409.98274 0 Loop time of 0.401858 on 1 procs for 287 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982634246 -409.982740773 -409.982740773 Force two-norm initial, final = 0.150533 1.67766e-05 Force max component initial, final = 0.129229 4.33843e-06 Final line search alpha, max atom move = 1 4.33843e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29068 | 0.29068 | 0.29068 | 0.0 | 72.33 Neigh | 0.027392 | 0.027392 | 0.027392 | 0.0 | 6.82 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 5.24 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.09 Other | | 0.06231 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345258 -409.98523 -409.98523 13.369315 -23.148998 8.4723663 54.784577 -409.98523 0 1345300 -409.98524 -409.98524 1.5979409 16.86763 -4.6068356 -7.4669714 -409.98524 0 1345400 -409.98524 -409.98524 -0.15617607 -0.30209359 -0.41296357 0.24652894 -409.98524 0 1345500 -409.98524 -409.98524 -0.079193138 0.13963631 -0.29640976 -0.08080597 -409.98524 0 1345600 -409.98524 -409.98524 -0.12953447 -0.042923775 -0.17138832 -0.17429131 -409.98524 0 1345700 -409.98524 -409.98524 0.0063758235 0.0096866245 0.0022153356 0.0072255105 -409.98524 0 1345796 -409.98524 -409.98524 -8.1334856e-08 1.9059929e-06 -1.1564814e-06 -9.9351603e-07 -409.98524 0 Loop time of 0.494736 on 1 procs for 538 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.985230699 -409.985244217 -409.985244217 Force two-norm initial, final = 0.0534474 5.62653e-09 Force max component initial, final = 0.0469205 1.63245e-09 Final line search alpha, max atom move = 1 1.63245e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41212 | 0.41212 | 0.41212 | 0.0 | 83.30 Neigh | 0.0043647 | 0.0043647 | 0.0043647 | 0.0 | 0.88 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 2.99 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.13 Other | | 0.06273 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345796 -410.00125 -410.00125 -28.808973 28.581187 -19.663518 -95.344589 -410.00125 0 1345800 -410.00135 -410.00135 -48.863244 -19.497138 29.773195 -156.86579 -410.00135 0 1345900 -410.0014 -410.0014 16.566131 9.5482747 14.882531 25.267587 -410.0014 0 1346000 -410.0014 -410.0014 -0.024870268 -0.71158584 -0.027606206 0.66458124 -410.0014 0 1346100 -410.0014 -410.0014 0.001058703 -0.0029533677 -0.0075577426 0.013687219 -410.0014 0 1346200 -410.0014 -410.0014 -0.0027797729 -0.0035627036 -0.0034798916 -0.0012967236 -410.0014 0 1346300 -410.0014 -410.0014 1.4642594e-09 1.1399038e-08 -1.1762561e-08 4.7563014e-09 -410.0014 0 1346388 -410.0014 -410.0014 3.0160589e-10 -7.5111513e-09 -1.4339753e-09 9.8499442e-09 -410.0014 0 Loop time of 0.479115 on 1 procs for 592 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001254179 -410.001397389 -410.001397389 Force two-norm initial, final = 0.0997603 1.20631e-11 Force max component initial, final = 0.0816591 8.43616e-12 Final line search alpha, max atom move = 1 8.43616e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38409 | 0.38409 | 0.38409 | 0.0 | 80.17 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 5.07 Comm | 0.016493 | 0.016493 | 0.016493 | 0.0 | 3.44 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.14 Other | | 0.05347 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346388 -410.0294 -410.0294 -89.906582 117.20414 -62.996885 -323.927 -410.0294 0 1346400 -410.02983 -410.02983 -11.798457 19.355518 -18.276267 -36.474622 -410.02983 0 1346500 -410.0299 -410.0299 3.9172869 5.6506261 8.8941808 -2.7929461 -410.0299 0 1346600 -410.0299 -410.0299 -0.93960129 2.3736927 -1.0455022 -4.1469944 -410.0299 0 1346700 -410.0299 -410.0299 -1.0478297 -0.040027934 -1.5237419 -1.5797193 -410.0299 0 1346800 -410.0299 -410.0299 0.0015880665 0.0055210993 -0.0030064991 0.0022495992 -410.0299 0 1346900 -410.0299 -410.0299 0.00010070497 0.00028726281 0.00029308896 -0.00027823685 -410.0299 0 1347000 -410.0299 -410.0299 7.7243353e-06 1.5496591e-05 1.5566083e-05 -7.8896681e-06 -410.0299 0 1347100 -410.0299 -410.0299 -1.470359e-07 1.5125425e-08 -3.51181e-07 -1.0505212e-07 -410.0299 0 1347176 -410.0299 -410.0299 -4.2231949e-09 4.3984349e-09 -3.3592384e-09 -1.3708781e-08 -410.0299 0 Loop time of 0.824624 on 1 procs for 788 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.029400289 -410.029902459 -410.029902459 Force two-norm initial, final = 0.312092 1.55184e-11 Force max component initial, final = 0.277423 1.17414e-11 Final line search alpha, max atom move = 1 1.17414e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6959 | 0.6959 | 0.6959 | 0.0 | 84.39 Neigh | 0.020624 | 0.020624 | 0.020624 | 0.0 | 2.50 Comm | 0.030574 | 0.030574 | 0.030574 | 0.0 | 3.71 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.11 Other | | 0.07645 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347176 -410.06795 -410.06795 -121.35573 167.66664 -88.301362 -443.43246 -410.06795 0 1347200 -410.06883 -410.06883 95.906973 113.5218 19.115751 155.08337 -410.06883 0 1347300 -410.0689 -410.0689 -1.1017546 5.2256926 5.4436342 -13.974591 -410.0689 0 1347400 -410.06891 -410.06891 1.1255111 0.77868884 1.0130966 1.5847479 -410.06891 0 1347500 -410.06891 -410.06891 -0.040543967 0.46465086 -1.1644055 0.57812274 -410.06891 0 1347600 -410.06891 -410.06891 -0.012288896 -0.017868382 -0.031888988 0.012890683 -410.06891 0 1347700 -410.06891 -410.06891 0.015614107 0.0080791261 0.022195263 0.016567932 -410.06891 0 1347800 -410.06891 -410.06891 -0.001393166 -0.0010351712 -0.0012100546 -0.0019342721 -410.06891 0 1347900 -410.06891 -410.06891 -5.205828e-07 -3.6509707e-06 -1.8186159e-06 3.9078382e-06 -410.06891 0 1348000 -410.06891 -410.06891 2.9460165e-08 7.1540228e-08 1.9360152e-08 -2.5198863e-09 -410.06891 0 1348100 -410.06891 -410.06891 3.4685761e-09 4.1149429e-09 8.4231516e-09 -2.1323661e-09 -410.06891 0 1348199 -410.06891 -410.06891 1.5726741e-09 1.9511019e-09 2.7773093e-09 -1.0388978e-11 -410.06891 0 Loop time of 0.705885 on 1 procs for 1023 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.067953025 -410.068906213 -410.068906213 Force two-norm initial, final = 0.429638 3.62233e-12 Force max component initial, final = 0.379738 2.37821e-12 Final line search alpha, max atom move = 1 2.37821e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57376 | 0.57376 | 0.57376 | 0.0 | 81.28 Neigh | 0.024209 | 0.024209 | 0.024209 | 0.0 | 3.43 Comm | 0.023584 | 0.023584 | 0.023584 | 0.0 | 3.34 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.14 Other | | 0.0832 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348199 -410.11619 -410.11619 -194.08289 117.72715 -129.82039 -570.15543 -410.11619 0 1348200 -410.11626 -410.11626 166.80957 281.502 164.88122 54.045483 -410.11626 0 1348300 -410.11777 -410.11777 12.560178 20.719157 1.4857309 15.475645 -410.11777 0 1348400 -410.11778 -410.11778 0.83785147 1.2622017 0.37156391 0.87978878 -410.11778 0 1348500 -410.11778 -410.11778 0.20581255 0.64891801 0.12163266 -0.15311301 -410.11778 0 1348600 -410.11778 -410.11778 -0.64280895 -0.95453288 -0.013905507 -0.95998848 -410.11778 0 1348615 -410.11778 -410.11778 0.0050452745 -0.032307387 0.013397072 0.034046138 -410.11778 0 Loop time of 0.501071 on 1 procs for 416 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116186929 -410.117779242 -410.117779242 Force two-norm initial, final = 0.533339 6.46495e-05 Force max component initial, final = 0.488201 2.91545e-05 Final line search alpha, max atom move = 1 2.91545e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39417 | 0.39417 | 0.39417 | 0.0 | 78.67 Neigh | 0.047761 | 0.047761 | 0.047761 | 0.0 | 9.53 Comm | 0.010831 | 0.010831 | 0.010831 | 0.0 | 2.16 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.08 Other | | 0.04781 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348615 -410.17228 -410.17228 -171.17779 234.99318 -133.60394 -614.9226 -410.17228 0 1348700 -410.17417 -410.17417 -14.558787 -8.5033768 -12.644124 -22.528861 -410.17417 0 1348800 -410.17419 -410.17419 -0.22965172 -0.89476953 -0.22223942 0.42805381 -410.17419 0 1348900 -410.17419 -410.17419 0.16595718 0.37663945 -0.058628675 0.17986077 -410.17419 0 1349000 -410.17419 -410.17419 -0.055164014 -0.047439567 -0.052684176 -0.0653683 -410.17419 0 1349045 -410.17419 -410.17419 -4.0534094e-05 0.00016933053 -0.00019604183 -9.4890975e-05 -410.17419 0 Loop time of 0.307108 on 1 procs for 430 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.172284146 -410.174189547 -410.174189547 Force two-norm initial, final = 0.598876 4.2177e-07 Force max component initial, final = 0.52644 1.67819e-07 Final line search alpha, max atom move = 1 1.67819e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24027 | 0.24027 | 0.24027 | 0.0 | 78.24 Neigh | 0.023365 | 0.023365 | 0.023365 | 0.0 | 7.61 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 3.68 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.14 Other | | 0.03165 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349045 -410.23248 -410.23248 -224.7658 228.24229 -151.31094 -751.22876 -410.23248 0 1349100 -410.23497 -410.23497 27.903178 61.853788 12.060185 9.7955617 -410.23497 0 1349200 -410.23502 -410.23502 0.45826703 4.4255424 -5.8839123 2.833171 -410.23502 0 1349300 -410.23502 -410.23502 -0.9056268 -0.89272271 -0.78425018 -1.0399075 -410.23502 0 1349400 -410.23502 -410.23502 0.30705058 0.30404813 0.31421071 0.30289289 -410.23502 0 1349500 -410.23502 -410.23502 -1.150921e-05 0.00026803833 -0.00025232285 -5.0243118e-05 -410.23502 0 1349600 -410.23502 -410.23502 1.5283148e-07 2.3766547e-06 -2.470092e-06 5.5193175e-07 -410.23502 0 1349700 -410.23502 -410.23502 9.1575007e-08 8.8467812e-08 5.0503059e-08 1.3575415e-07 -410.23502 0 1349798 -410.23502 -410.23502 -1.8556222e-08 -3.7939123e-09 -3.1496955e-08 -2.0377798e-08 -410.23502 0 Loop time of 0.500558 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232481394 -410.235017874 -410.235017874 Force two-norm initial, final = 0.708988 3.40116e-11 Force max component initial, final = 0.643029 2.69572e-11 Final line search alpha, max atom move = 1 2.69572e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4101 | 0.4101 | 0.4101 | 0.0 | 81.93 Neigh | 0.020012 | 0.020012 | 0.020012 | 0.0 | 4.00 Comm | 0.017405 | 0.017405 | 0.017405 | 0.0 | 3.48 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.14 Other | | 0.0522 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349798 -410.2933 -410.2933 -222.47333 237.26515 -160.12123 -744.5639 -410.2933 0 1349800 -410.2935 -410.2935 -72.215709 -110.56571 -120.49185 14.410428 -410.2935 0 1349900 -410.29579 -410.29579 -2.5151842 3.5615258 -3.051199 -8.0558793 -410.29579 0 1350000 -410.29581 -410.29581 0.49856347 1.1041229 0.56548858 -0.17392106 -410.29581 0 1350100 -410.29581 -410.29581 0.086966101 -0.018804815 0.16757289 0.11213023 -410.29581 0 1350200 -410.29581 -410.29581 -0.0032988163 0.031117635 -0.0014491618 -0.039564922 -410.29581 0 1350300 -410.29581 -410.29581 -2.0503394e-05 -3.2012929e-05 -2.6340937e-05 -3.1563159e-06 -410.29581 0 1350400 -410.29581 -410.29581 -9.9711114e-08 -5.0634472e-07 -4.7141399e-07 6.7862537e-07 -410.29581 0 1350461 -410.29581 -410.29581 -1.5783681e-08 -4.994742e-08 -1.2415669e-08 1.5012047e-08 -410.29581 0 Loop time of 0.598693 on 1 procs for 663 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293301939 -410.295808454 -410.295808454 Force two-norm initial, final = 0.706846 4.63123e-11 Force max component initial, final = 0.637197 4.27253e-11 Final line search alpha, max atom move = 1 4.27253e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50256 | 0.50256 | 0.50256 | 0.0 | 83.94 Neigh | 0.023529 | 0.023529 | 0.023529 | 0.0 | 3.93 Comm | 0.015426 | 0.015426 | 0.015426 | 0.0 | 2.58 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.10 Other | | 0.05647 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350461 -410.3478 -410.3478 -156.79856 258.89408 -157.47927 -571.81051 -410.3478 0 1350500 -410.34941 -410.34941 -9.3307894 26.503155 -15.629775 -38.865748 -410.34941 0 1350600 -410.34951 -410.34951 0.29839116 0.26006423 2.0967435 -1.4616343 -410.34951 0 1350700 -410.34951 -410.34951 1.0587216 1.3162585 1.5854162 0.2744902 -410.34951 0 1350800 -410.34951 -410.34951 0.16887129 0.15111893 -0.06238762 0.41788256 -410.34951 0 1350900 -410.34951 -410.34951 0.046586805 0.086967051 -0.00087246852 0.053665831 -410.34951 0 1351000 -410.34951 -410.34951 0.0011700708 0.00097408391 0.0018118186 0.00072430988 -410.34951 0 1351063 -410.34951 -410.34951 -0.0003390029 -0.00010283066 2.1947398e-05 -0.00093612544 -410.34951 0 Loop time of 0.448947 on 1 procs for 602 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347795633 -410.349507942 -410.349507942 Force two-norm initial, final = 0.575607 8.31148e-07 Force max component initial, final = 0.48926 8.01103e-07 Final line search alpha, max atom move = 1 8.01103e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38158 | 0.38158 | 0.38158 | 0.0 | 85.00 Neigh | 0.012472 | 0.012472 | 0.012472 | 0.0 | 2.78 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 2.99 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.12 Other | | 0.04078 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351063 -410.38842 -410.38842 -115.18713 227.21368 -145.8872 -426.88786 -410.38842 0 1351100 -410.38935 -410.38935 21.225201 48.82959 26.586945 -11.74093 -410.38935 0 1351200 -410.38941 -410.38941 -0.35683429 -4.9767923 6.8960232 -2.9897337 -410.38941 0 1351300 -410.38941 -410.38941 -1.575209 -0.21721494 -2.9644401 -1.543972 -410.38941 0 1351400 -410.38941 -410.38941 -0.1069049 -0.045175312 -0.16826481 -0.10727459 -410.38941 0 1351500 -410.38941 -410.38941 0.033861532 0.019112797 0.06260264 0.019869158 -410.38941 0 1351600 -410.38941 -410.38941 6.5765625e-05 -0.00020004218 6.2059714e-05 0.00033527934 -410.38941 0 1351700 -410.38941 -410.38941 3.6849965e-07 2.3172925e-07 -4.5401237e-07 1.3277821e-06 -410.38941 0 1351800 -410.38941 -410.38941 -3.9632553e-09 4.3770247e-09 9.7965203e-08 -1.1423199e-07 -410.38941 0 1351900 -410.38941 -410.38941 -1.7840942e-09 4.1342302e-09 -5.0474755e-09 -4.4390374e-09 -410.38941 0 1351949 -410.38941 -410.38941 2.0437931e-09 2.8189124e-09 4.7937223e-09 -1.4812555e-09 -410.38941 0 Loop time of 0.802783 on 1 procs for 886 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388423888 -410.38941141 -410.38941141 Force two-norm initial, final = 0.448305 5.18718e-12 Force max component initial, final = 0.36521 4.10122e-12 Final line search alpha, max atom move = 1 4.10122e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66505 | 0.66505 | 0.66505 | 0.0 | 82.84 Neigh | 0.034662 | 0.034662 | 0.034662 | 0.0 | 4.32 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 2.38 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.10 Other | | 0.08299 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351949 -410.40943 -410.40943 -11.565653 206.93293 -115.67067 -125.95921 -410.40943 0 1352000 -410.40968 -410.40968 -15.09401 -19.078335 -12.890285 -13.313409 -410.40968 0 1352100 -410.40968 -410.40968 -1.4730126 -4.4792902 0.79413019 -0.73387789 -410.40968 0 1352200 -410.40969 -410.40969 -2.2657286 -1.2919679 -7.8658272 2.3606094 -410.40969 0 1352300 -410.40969 -410.40969 -0.11815319 -0.26183217 -0.0450718 -0.047555614 -410.40969 0 1352400 -410.40969 -410.40969 0.10455711 0.13944929 0.20643075 -0.032208719 -410.40969 0 1352430 -410.40969 -410.40969 0.052202489 0.076468749 0.077645043 0.0024936744 -410.40969 0 Loop time of 0.323446 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409428426 -410.40968721 -410.40968721 Force two-norm initial, final = 0.237762 9.34438e-05 Force max component initial, final = 0.177018 6.64275e-05 Final line search alpha, max atom move = 1 6.64275e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26493 | 0.26493 | 0.26493 | 0.0 | 81.91 Neigh | 0.012989 | 0.012989 | 0.012989 | 0.0 | 4.02 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 3.44 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.14 Other | | 0.03385 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352430 -410.40753 -410.40753 85.332418 171.11981 33.431151 51.446294 -410.40753 0 1352500 -410.40758 -410.40758 9.5719954 -4.3193026 23.762288 9.273001 -410.40758 0 1352600 -410.40759 -410.40759 0.042280262 0.13509989 0.004927698 -0.013186804 -410.40759 0 1352700 -410.40759 -410.40759 -0.37088064 -0.55230497 -0.37178422 -0.18855273 -410.40759 0 1352800 -410.40759 -410.40759 -0.0170516 -0.10987332 -0.037560936 0.096279453 -410.40759 0 1352860 -410.40759 -410.40759 -0.00064277025 -0.0010603434 0.0047340401 -0.0056020074 -410.40759 0 Loop time of 0.325325 on 1 procs for 430 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407528623 -410.407590127 -410.407590127 Force two-norm initial, final = 0.157488 6.99438e-06 Force max component initial, final = 0.14638 4.79241e-06 Final line search alpha, max atom move = 1 4.79241e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28365 | 0.28365 | 0.28365 | 0.0 | 87.19 Neigh | 0.005146 | 0.005146 | 0.005146 | 0.0 | 1.58 Comm | 0.0088146 | 0.0088146 | 0.0088146 | 0.0 | 2.71 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.12 Other | | 0.02725 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352860 -410.38209 -410.38209 50.75547 3.4500295 -75.21897 224.03535 -410.38209 0 1352900 -410.38251 -410.38251 -7.8920859 -12.570524 -6.7507326 -4.355001 -410.38251 0 1353000 -410.38254 -410.38254 0.57948204 1.8965558 -0.82955826 0.67144858 -410.38254 0 1353100 -410.38254 -410.38254 -1.6248961 -1.1103192 -1.0445341 -2.7198349 -410.38254 0 1353200 -410.38254 -410.38254 -0.01210711 -0.22417444 0.4949776 -0.30712449 -410.38254 0 1353300 -410.38254 -410.38254 0.00017436484 -0.012669819 -0.019050592 0.032243506 -410.38254 0 1353400 -410.38254 -410.38254 -0.0027157488 0.0073446272 0.00086447374 -0.016356347 -410.38254 0 1353500 -410.38254 -410.38254 -0.013805015 -0.013673975 -0.01851832 -0.0092227509 -410.38254 0 1353600 -410.38254 -410.38254 -3.1095046e-06 -4.7130751e-05 2.2923302e-05 1.4878935e-05 -410.38254 0 1353660 -410.38254 -410.38254 -8.2914237e-08 -8.8142447e-09 8.8162236e-09 -2.4874469e-07 -410.38254 0 Loop time of 0.505844 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382094698 -410.382536344 -410.382536344 Force two-norm initial, final = 0.218007 3.79737e-10 Force max component initial, final = 0.191657 2.12778e-10 Final line search alpha, max atom move = 1 2.12778e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41953 | 0.41953 | 0.41953 | 0.0 | 82.94 Neigh | 0.015743 | 0.015743 | 0.015743 | 0.0 | 3.11 Comm | 0.01722 | 0.01722 | 0.01722 | 0.0 | 3.40 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.15 Other | | 0.05249 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353660 -410.33377 -410.33377 100.06895 -85.565054 -44.484877 430.25677 -410.33377 0 1353700 -410.33494 -410.33494 -19.803739 -35.052692 -20.254383 -4.1041416 -410.33494 0 1353800 -410.335 -410.335 10.52692 12.558169 6.9723718 12.050217 -410.335 0 1353900 -410.33501 -410.33501 1.1009576 -1.4147289 -0.90830048 5.6259022 -410.33501 0 1354000 -410.33501 -410.33501 -0.8388896 0.31240392 -1.5032431 -1.3258296 -410.33501 0 1354100 -410.33501 -410.33501 -0.33818837 -0.41119807 -0.090899104 -0.51246792 -410.33501 0 1354200 -410.33501 -410.33501 -0.024186449 -0.005991083 -0.049019719 -0.017548543 -410.33501 0 1354300 -410.33501 -410.33501 -0.00078066598 -0.00090529624 -0.00053995102 -0.00089675069 -410.33501 0 1354400 -410.33501 -410.33501 -1.4938271e-07 9.0689814e-07 3.427885e-07 -1.6978348e-06 -410.33501 0 1354500 -410.33501 -410.33501 5.0470282e-09 6.2619832e-09 1.7255006e-09 7.1536008e-09 -410.33501 0 1354600 -410.33501 -410.33501 3.6990731e-11 -2.7836434e-09 1.307296e-09 1.5873196e-09 -410.33501 0 1354682 -410.33501 -410.33501 1.0456859e-09 1.0478675e-09 1.6250024e-09 4.6418792e-10 -410.33501 0 Loop time of 0.731408 on 1 procs for 1022 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333770371 -410.335009196 -410.335009196 Force two-norm initial, final = 0.404458 2.21395e-12 Force max component initial, final = 0.368099 1.39038e-12 Final line search alpha, max atom move = 1 1.39038e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6181 | 0.6181 | 0.6181 | 0.0 | 84.51 Neigh | 0.021778 | 0.021778 | 0.021778 | 0.0 | 2.98 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 3.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.13 Other | | 0.06785 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354682 -410.26697 -410.26697 202.91851 -138.39967 8.3830892 738.77211 -410.26697 0 1354700 -410.26929 -410.26929 26.567573 46.845477 12.229713 20.627527 -410.26929 0 1354800 -410.26962 -410.26962 -2.5509762 -1.8129071 -2.2168985 -3.623123 -410.26962 0 1354900 -410.26963 -410.26963 0.010577806 -0.3769017 0.3716812 0.036953908 -410.26963 0 1355000 -410.26963 -410.26963 0.0058762895 0.077113577 -0.07769116 0.018206452 -410.26963 0 1355100 -410.26963 -410.26963 1.286636e-05 0.0001871426 -0.0003671172 0.00021857368 -410.26963 0 1355200 -410.26963 -410.26963 1.4932945e-08 2.9052435e-07 3.6901103e-07 -6.1473654e-07 -410.26963 0 1355300 -410.26963 -410.26963 8.6766428e-10 9.3851913e-09 4.4544429e-09 -1.1236641e-08 -410.26963 0 1355400 -410.26963 -410.26963 3.088284e-10 -3.8710313e-11 4.4126027e-10 5.2393525e-10 -410.26963 0 1355446 -410.26963 -410.26963 8.2094135e-10 1.1619256e-09 1.0076033e-09 2.9329508e-10 -410.26963 0 Loop time of 0.546569 on 1 procs for 764 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.266967218 -410.269626872 -410.269626872 Force two-norm initial, final = 0.675845 1.91581e-12 Force max component initial, final = 0.632097 9.94516e-13 Final line search alpha, max atom move = 1 9.94516e-13 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42607 | 0.42607 | 0.42607 | 0.0 | 77.95 Neigh | 0.0352 | 0.0352 | 0.0352 | 0.0 | 6.44 Comm | 0.030299 | 0.030299 | 0.030299 | 0.0 | 5.54 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.13 Other | | 0.05415 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355446 -410.18927 -410.18927 242.86033 -190.58343 36.778283 882.38613 -410.18927 0 1355500 -410.19277 -410.19277 61.479779 4.2885436 114.10335 66.047443 -410.19277 0 1355600 -410.19293 -410.19293 -21.476864 -15.557586 -0.52641025 -48.346597 -410.19293 0 1355700 -410.19293 -410.19293 0.17873379 -0.31020985 -0.47039111 1.3168023 -410.19293 0 1355800 -410.19293 -410.19293 -0.1095703 -0.10036457 -0.10849796 -0.11984839 -410.19293 0 1355900 -410.19293 -410.19293 -0.0029759885 -0.0022207484 0.00039675906 -0.0071039763 -410.19293 0 1356000 -410.19293 -410.19293 -1.5845222e-05 -8.5203697e-05 0.00016992004 -0.00013225201 -410.19293 0 1356100 -410.19293 -410.19293 -6.5442563e-07 -5.536285e-06 1.2620137e-05 -9.0471286e-06 -410.19293 0 1356188 -410.19293 -410.19293 -3.7158135e-06 1.1622076e-06 -8.7427593e-06 -3.5668889e-06 -410.19293 0 Loop time of 0.54452 on 1 procs for 742 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1892743 -410.192929042 -410.192929042 Force two-norm initial, final = 0.810822 8.18e-09 Force max component initial, final = 0.7551 7.48283e-09 Final line search alpha, max atom move = 1 7.48283e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44982 | 0.44982 | 0.44982 | 0.0 | 82.61 Neigh | 0.022924 | 0.022924 | 0.022924 | 0.0 | 4.21 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 3.27 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.14 Other | | 0.05307 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356188 -410.1079 -410.1079 215.78078 -270.08291 -7.559868 924.98511 -410.1079 0 1356200 -410.11114 -410.11114 -6.5037792 -28.656889 -9.3934425 18.538993 -410.11114 0 1356300 -410.11177 -410.11177 -10.428182 -24.782811 5.8121163 -12.313852 -410.11177 0 1356400 -410.11179 -410.11179 0.32812597 0.56634922 0.33456548 0.083463197 -410.11179 0 1356500 -410.11179 -410.11179 -0.00056741293 -0.17064327 0.0519897 0.11695133 -410.11179 0 1356592 -410.11179 -410.11179 -0.0043281853 -0.0060518235 -0.010745402 0.0038126701 -410.11179 0 Loop time of 0.302495 on 1 procs for 404 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10789532 -410.111792629 -410.111792629 Force two-norm initial, final = 0.86258 1.13309e-05 Force max component initial, final = 0.791718 9.1988e-06 Final line search alpha, max atom move = 1 9.1988e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22521 | 0.22521 | 0.22521 | 0.0 | 74.45 Neigh | 0.028152 | 0.028152 | 0.028152 | 0.0 | 9.31 Comm | 0.010674 | 0.010674 | 0.010674 | 0.0 | 3.53 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.15 Other | | 0.03793 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356592 -410.02821 -410.02821 257.12162 -236.51117 54.866575 953.00946 -410.02821 0 1356600 -410.03113 -410.03113 192.47302 33.863701 262.02831 281.52705 -410.03113 0 1356700 -410.03224 -410.03224 4.1660398 2.9338872 0.64936552 8.9148666 -410.03224 0 1356800 -410.03224 -410.03224 0.21770875 -3.7672187 2.7454741 1.6748709 -410.03224 0 1356900 -410.03224 -410.03224 -0.59110734 -0.73253884 -1.4637676 0.42298443 -410.03224 0 1357000 -410.03224 -410.03224 -0.0073136979 -0.01175111 0.02875527 -0.038945254 -410.03224 0 1357100 -410.03224 -410.03224 0.00021543302 0.00014589429 0.0005923893 -9.1984547e-05 -410.03224 0 1357200 -410.03224 -410.03224 3.5597395e-08 -6.1367342e-06 -1.8616733e-06 8.1051998e-06 -410.03224 0 1357300 -410.03224 -410.03224 3.9728453e-08 -2.3252176e-07 -4.4149212e-08 3.9585633e-07 -410.03224 0 1357385 -410.03224 -410.03224 2.5290407e-08 -7.2177033e-09 9.6334447e-09 7.3455479e-08 -410.03224 0 Loop time of 0.521428 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.028206203 -410.032240521 -410.032240521 Force two-norm initial, final = 0.880252 6.64299e-11 Force max component initial, final = 0.815866 6.28734e-11 Final line search alpha, max atom move = 1 6.28734e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42484 | 0.42484 | 0.42484 | 0.0 | 81.48 Neigh | 0.020783 | 0.020783 | 0.020783 | 0.0 | 3.99 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 3.42 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.14 Other | | 0.05712 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357385 -409.95454 -409.95454 268.07731 -183.68285 72.5683 915.34649 -409.95454 0 1357400 -409.9577 -409.9577 167.50511 309.1947 299.40297 -106.08235 -409.9577 0 1357500 -409.95819 -409.95819 1.8140757 3.8533522 0.56673563 1.0221394 -409.95819 0 1357600 -409.9582 -409.9582 -0.44936589 0.9549466 -1.1615391 -1.1415052 -409.9582 0 1357700 -409.9582 -409.9582 0.49323624 1.146844 0.45721284 -0.12434809 -409.9582 0 1357800 -409.9582 -409.9582 -0.0045971847 0.12604547 -0.14417773 0.004340708 -409.9582 0 1357900 -409.9582 -409.9582 0.0009213081 -0.0021577581 0.0070265701 -0.0021048878 -409.9582 0 1358000 -409.9582 -409.9582 0.0010531542 -0.00032943106 0.0023182851 0.0011706086 -409.9582 0 1358100 -409.9582 -409.9582 0.00036555681 -0.0027819638 0.0025013178 0.0013773165 -409.9582 0 1358200 -409.9582 -409.9582 -4.5218866e-09 9.3059166e-09 -2.1383547e-08 -1.4880299e-09 -409.9582 0 1358300 -409.9582 -409.9582 -1.8616037e-09 -2.0085597e-09 -1.2355507e-09 -2.3407008e-09 -409.9582 0 1358315 -409.9582 -409.9582 -1.8369402e-10 -2.8421692e-11 2.5985361e-09 -3.1211965e-09 -409.9582 0 Loop time of 0.622167 on 1 procs for 930 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.954543939 -409.958196201 -409.958196201 Force two-norm initial, final = 0.83811 3.81333e-12 Force max component initial, final = 0.783806 2.6723e-12 Final line search alpha, max atom move = 1 2.6723e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51096 | 0.51096 | 0.51096 | 0.0 | 82.13 Neigh | 0.022627 | 0.022627 | 0.022627 | 0.0 | 3.64 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 3.47 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.14 Other | | 0.06593 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358315 -409.89076 -409.89076 238.81984 -167.48166 67.408262 816.53292 -409.89076 0 1358400 -409.89362 -409.89362 -15.367613 -12.281488 -19.164418 -14.656932 -409.89362 0 1358500 -409.89363 -409.89363 2.1979651 1.9671766 2.8058818 1.820837 -409.89363 0 1358600 -409.89363 -409.89363 0.23475052 0.22457054 0.091060992 0.38862002 -409.89363 0 1358700 -409.89363 -409.89363 0.026169676 -0.095127876 0.13418813 0.039448778 -409.89363 0 1358800 -409.89363 -409.89363 0.0051665948 0.007329557 -0.014694288 0.022864516 -409.89363 0 1358900 -409.89363 -409.89363 0.0045363091 0.014279442 -0.003571593 0.0029010784 -409.89363 0 1359000 -409.89363 -409.89363 0.0065034285 0.0049257409 0.0089237148 0.0056608297 -409.89363 0 1359100 -409.89363 -409.89363 8.2203195e-09 5.4589301e-07 3.3294549e-06 -3.8506869e-06 -409.89363 0 1359200 -409.89363 -409.89363 -4.6075519e-09 -7.1701341e-09 -3.7970902e-11 -6.6145505e-09 -409.89363 0 1359300 -409.89363 -409.89363 -2.5676891e-09 -3.562939e-09 -2.28134e-09 -1.8587882e-09 -409.89363 0 1359307 -409.89363 -409.89363 -1.3558722e-10 7.1563162e-10 1.8583954e-09 -2.9807887e-09 -409.89363 0 Loop time of 0.732209 on 1 procs for 992 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.890760333 -409.893634448 -409.893634448 Force two-norm initial, final = 0.747937 3.51767e-12 Force max component initial, final = 0.699366 2.55279e-12 Final line search alpha, max atom move = 1 2.55279e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61343 | 0.61343 | 0.61343 | 0.0 | 83.78 Neigh | 0.022931 | 0.022931 | 0.022931 | 0.0 | 3.13 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 2.89 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.12 Other | | 0.07364 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359307 -409.83771 -409.83771 234.78162 -167.32225 74.993054 796.67405 -409.83771 0 1359400 -409.84004 -409.84004 7.4552975 22.772251 -2.704613 2.2982548 -409.84004 0 1359500 -409.84004 -409.84004 -0.19067296 -0.55106865 0.47746029 -0.49841051 -409.84004 0 1359600 -409.84004 -409.84004 -0.40930764 0.020925394 -1.0689578 -0.1798905 -409.84004 0 1359700 -409.84004 -409.84004 -0.030925112 0.28569213 -0.19975385 -0.17871362 -409.84004 0 1359767 -409.84004 -409.84004 -0.020849056 -0.021706911 -0.019469173 -0.021371085 -409.84004 0 Loop time of 0.402618 on 1 procs for 460 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83771407 -409.840044598 -409.840044598 Force two-norm initial, final = 0.724404 3.63327e-05 Force max component initial, final = 0.682508 1.86031e-05 Final line search alpha, max atom move = 1 1.86031e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30387 | 0.30387 | 0.30387 | 0.0 | 75.47 Neigh | 0.019256 | 0.019256 | 0.019256 | 0.0 | 4.78 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 6.69 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.10 Other | | 0.0521 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359767 -409.79713 -409.79713 186.30622 -125.9094 59.972868 624.85519 -409.79713 0 1359800 -409.79853 -409.79853 2.0729208 3.1101829 2.8689605 0.23961905 -409.79853 0 1359900 -409.79861 -409.79861 -6.5646169 -7.0607667 -10.862401 -1.7706826 -409.79861 0 1360000 -409.79861 -409.79861 0.36360055 0.75649607 0.2355478 0.098757785 -409.79861 0 1360100 -409.79861 -409.79861 0.11464281 -0.049437326 0.21183904 0.18152672 -409.79861 0 1360200 -409.79861 -409.79861 0.0016809623 0.0020342113 0.0022934467 0.00071522877 -409.79861 0 1360300 -409.79861 -409.79861 5.935415e-08 6.214462e-08 -3.0733786e-08 1.4665162e-07 -409.79861 0 1360331 -409.79861 -409.79861 -1.2395882e-07 -1.4907923e-07 -9.0164929e-08 -1.326323e-07 -409.79861 0 Loop time of 0.350863 on 1 procs for 564 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.797126511 -409.798613448 -409.798613448 Force two-norm initial, final = 0.567428 2.71419e-10 Force max component initial, final = 0.53543 1.27781e-10 Final line search alpha, max atom move = 1 1.27781e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28381 | 0.28381 | 0.28381 | 0.0 | 80.89 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 5.29 Comm | 0.012311 | 0.012311 | 0.012311 | 0.0 | 3.51 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.14 Other | | 0.03558 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360331 -409.76867 -409.76867 100.33584 -87.206017 25.736606 362.47694 -409.76867 0 1360400 -409.76924 -409.76924 6.1881022 2.7861279 18.759568 -2.9813888 -409.76924 0 1360500 -409.76925 -409.76925 -0.35484643 -0.49436467 -0.19102396 -0.37915066 -409.76925 0 1360600 -409.76925 -409.76925 -0.042750796 0.067081575 -0.11640995 -0.078924017 -409.76925 0 1360700 -409.76925 -409.76925 0.00048760034 0.00050040153 0.00056571571 0.00039668378 -409.76925 0 1360800 -409.76925 -409.76925 -4.5051796e-07 -6.9164372e-07 -2.5337014e-07 -4.0654e-07 -409.76925 0 1360900 -409.76925 -409.76925 9.5104088e-09 2.1871341e-08 -9.9307655e-09 1.6590651e-08 -409.76925 0 1361000 -409.76925 -409.76925 8.7491429e-10 5.9616052e-09 -1.0066656e-09 -2.3301967e-09 -409.76925 0 1361061 -409.76925 -409.76925 -7.3486386e-09 -1.2317242e-08 -6.9981999e-09 -2.730474e-09 -409.76925 0 Loop time of 0.608255 on 1 procs for 730 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.768666237 -409.769250813 -409.769250813 Force two-norm initial, final = 0.334113 1.24598e-11 Force max component initial, final = 0.310658 1.05581e-11 Final line search alpha, max atom move = 1 1.05581e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50528 | 0.50528 | 0.50528 | 0.0 | 83.07 Neigh | 0.012011 | 0.012011 | 0.012011 | 0.0 | 1.97 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 2.67 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.11 Other | | 0.07395 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361061 -409.75256 -409.75256 77.560421 4.0714649 14.170196 214.4396 -409.75256 0 1361100 -409.75276 -409.75276 -2.1611355 -3.6525994 12.645901 -15.476708 -409.75276 0 1361200 -409.75276 -409.75276 0.45714246 0.32926832 0.98223573 0.059923334 -409.75276 0 1361300 -409.75276 -409.75276 -0.50811338 -0.40992382 -0.53576205 -0.57865427 -409.75276 0 1361400 -409.75276 -409.75276 0.29971119 0.36161821 0.14420419 0.39331118 -409.75276 0 1361500 -409.75276 -409.75276 0.0067291531 0.010493108 -0.029912952 0.039607303 -409.75276 0 1361600 -409.75276 -409.75276 -0.00049198481 -0.00092392204 -8.0395076e-05 -0.00047163733 -409.75276 0 1361700 -409.75276 -409.75276 -1.7244258e-06 -7.3788743e-06 2.6796315e-06 -4.7403475e-07 -409.75276 0 1361800 -409.75276 -409.75276 -6.3719319e-08 -6.9501497e-07 8.3747835e-07 -3.3362133e-07 -409.75276 0 1361894 -409.75276 -409.75276 3.720963e-10 1.0841967e-09 1.0463855e-09 -1.0142933e-09 -409.75276 0 Loop time of 0.585941 on 1 procs for 833 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752558164 -409.752763552 -409.752763552 Force two-norm initial, final = 0.192694 4.92053e-12 Force max component initial, final = 0.183803 1.03405e-12 Final line search alpha, max atom move = 1 1.03405e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50386 | 0.50386 | 0.50386 | 0.0 | 85.99 Neigh | 0.0076632 | 0.0076632 | 0.0076632 | 0.0 | 1.31 Comm | 0.017865 | 0.017865 | 0.017865 | 0.0 | 3.05 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.13 Other | | 0.05568 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361894 -409.75 -409.75 35.650141 52.59646 1.9891163 52.364847 -409.75 0 1361900 -409.75002 -409.75002 13.549221 63.035273 -15.442348 -6.9452612 -409.75002 0 1362000 -409.75003 -409.75003 0.14204457 -0.22945374 0.22366943 0.43191801 -409.75003 0 1362100 -409.75003 -409.75003 -0.10161408 -0.16007466 -0.10123514 -0.043532433 -409.75003 0 1362200 -409.75003 -409.75003 -0.040881277 -0.019760514 -0.083093972 -0.019789346 -409.75003 0 1362300 -409.75003 -409.75003 -0.009111616 -0.0083738596 -0.0097308178 -0.0092301706 -409.75003 0 1362317 -409.75003 -409.75003 0.00045378362 0.00082281363 0.0033312898 -0.0027927526 -409.75003 0 Loop time of 0.259604 on 1 procs for 423 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749997782 -409.750028288 -409.750028288 Force two-norm initial, final = 0.0671329 5.26815e-06 Force max component initial, final = 0.0450854 2.85569e-06 Final line search alpha, max atom move = 1 2.85569e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21811 | 0.21811 | 0.21811 | 0.0 | 84.02 Neigh | 0.0044968 | 0.0044968 | 0.0044968 | 0.0 | 1.73 Comm | 0.0088415 | 0.0088415 | 0.0088415 | 0.0 | 3.41 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.15 Other | | 0.02766 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362317 -409.76024 -409.76024 -81.230479 -73.331372 -13.025053 -157.33501 -409.76024 0 1362400 -409.76036 -409.76036 2.061429 2.260542 0.65056423 3.2731807 -409.76036 0 1362500 -409.76036 -409.76036 -0.94914008 -1.5306281 -1.0726829 -0.2441092 -409.76036 0 1362589 -409.76036 -409.76036 0.023796034 -0.030151728 0.040509683 0.061030148 -409.76036 0 Loop time of 0.174607 on 1 procs for 272 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.760243339 -409.760363353 -409.760363353 Force two-norm initial, final = 0.154976 7.56206e-05 Force max component initial, final = 0.134871 5.23151e-05 Final line search alpha, max atom move = 1 5.23151e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13997 | 0.13997 | 0.13997 | 0.0 | 80.16 Neigh | 0.010074 | 0.010074 | 0.010074 | 0.0 | 5.77 Comm | 0.0062528 | 0.0062528 | 0.0062528 | 0.0 | 3.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.14 Other | | 0.01804 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362589 -409.784 -409.784 -76.110847 77.609665 -23.02776 -282.91444 -409.784 0 1362600 -409.78431 -409.78431 -82.558317 -104.44262 -46.945732 -96.286596 -409.78431 0 1362700 -409.78437 -409.78437 -1.0227893 -0.9703525 -1.64326 -0.45475528 -409.78437 0 1362800 -409.78437 -409.78437 0.46136661 0.32928826 0.36886426 0.68594733 -409.78437 0 1362900 -409.78437 -409.78437 0.11926262 0.0085983106 0.037884295 0.31130524 -409.78437 0 1363000 -409.78437 -409.78437 0.0001188021 0.0055395837 -0.013081167 0.0078979894 -409.78437 0 1363100 -409.78437 -409.78437 7.5726889e-05 -8.1516067e-05 0.00016101892 0.00014767782 -409.78437 0 1363200 -409.78437 -409.78437 1.694832e-07 1.020025e-05 -1.6379034e-05 6.6872337e-06 -409.78437 0 1363300 -409.78437 -409.78437 -5.3580501e-07 -4.7837524e-07 -4.444524e-07 -6.8458738e-07 -409.78437 0 1363400 -409.78437 -409.78437 -2.0729112e-09 3.9456968e-09 1.1161997e-09 -1.128063e-08 -409.78437 0 1363500 -409.78437 -409.78437 -5.5728254e-09 -6.2128438e-09 -1.3208789e-08 2.7031564e-09 -409.78437 0 1363544 -409.78437 -409.78437 1.0298554e-08 1.3450671e-08 9.6658557e-09 7.7791357e-09 -409.78437 0 Loop time of 0.682947 on 1 procs for 955 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.784001975 -409.78437249 -409.78437249 Force two-norm initial, final = 0.262782 1.98393e-11 Force max component initial, final = 0.242502 1.15277e-11 Final line search alpha, max atom move = 1 1.15277e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58278 | 0.58278 | 0.58278 | 0.0 | 85.33 Neigh | 0.011869 | 0.011869 | 0.011869 | 0.0 | 1.74 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 3.09 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.14 Other | | 0.06609 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363544 -409.81975 -409.81975 -118.5528 111.15975 -34.332131 -432.48603 -409.81975 0 1363600 -409.82058 -409.82058 -24.469905 -22.146398 -18.690813 -32.572503 -409.82058 0 1363700 -409.82061 -409.82061 -1.7064412 -1.047343 -3.3486856 -0.723295 -409.82061 0 1363800 -409.82061 -409.82061 -2.4886302 -4.1663309 -1.1456516 -2.1539081 -409.82061 0 1363900 -409.82061 -409.82061 2.9530047 0.064962008 2.8515174 5.9425347 -409.82061 0 1364000 -409.82061 -409.82061 1.2501354 2.0040552 1.9137933 -0.16744235 -409.82061 0 1364100 -409.82061 -409.82061 0.45181652 0.4137126 0.99720594 -0.055468972 -409.82061 0 1364200 -409.82061 -409.82061 0.11470312 0.1001716 0.24974171 -0.0058039602 -409.82061 0 1364228 -409.82061 -409.82061 0.065373263 -0.047518435 0.07676611 0.16687211 -409.82061 0 Loop time of 0.565534 on 1 procs for 684 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819748457 -409.820613117 -409.820613117 Force two-norm initial, final = 0.399927 0.000195146 Force max component initial, final = 0.370678 0.000143032 Final line search alpha, max atom move = 1 0.000143032 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44988 | 0.44988 | 0.44988 | 0.0 | 79.55 Neigh | 0.036487 | 0.036487 | 0.036487 | 0.0 | 6.45 Comm | 0.017716 | 0.017716 | 0.017716 | 0.0 | 3.13 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.11 Other | | 0.06071 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364228 -409.86696 -409.86696 -153.98001 148.63716 -43.692291 -566.88489 -409.86696 0 1364300 -409.86844 -409.86844 1.3813407 -0.57371675 -4.7987067 9.5164456 -409.86844 0 1364400 -409.86847 -409.86847 -1.0501863 -2.4368363 -0.5770745 -0.13664821 -409.86847 0 1364500 -409.86847 -409.86847 -0.17771231 -0.065669985 -0.51374871 0.046281764 -409.86847 0 1364600 -409.86847 -409.86847 -0.0028195577 0.0087884941 -0.011453292 -0.0057938755 -409.86847 0 1364700 -409.86847 -409.86847 -9.2537021e-06 0.0013691299 -0.0019256205 0.0005287295 -409.86847 0 1364800 -409.86847 -409.86847 -3.7873296e-07 -5.3201693e-06 4.1240986e-06 5.9871824e-08 -409.86847 0 1364900 -409.86847 -409.86847 -4.9742414e-10 -2.2677264e-09 -1.1497925e-10 8.9043322e-10 -409.86847 0 1364909 -409.86847 -409.86847 2.4995623e-09 1.7302927e-09 2.3715786e-09 3.3968156e-09 -409.86847 0 Loop time of 0.438811 on 1 procs for 681 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.866963898 -409.868469672 -409.868469672 Force two-norm initial, final = 0.524839 4.67849e-12 Force max component initial, final = 0.485807 2.91124e-12 Final line search alpha, max atom move = 1 2.91124e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35247 | 0.35247 | 0.35247 | 0.0 | 80.32 Neigh | 0.024338 | 0.024338 | 0.024338 | 0.0 | 5.55 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 3.64 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.14 Other | | 0.04534 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364909 -409.92463 -409.92463 -184.6638 180.41859 -50.741259 -683.66874 -409.92463 0 1365000 -409.92685 -409.92685 -7.803024 -11.846088 -1.3001693 -10.262814 -409.92685 0 1365100 -409.92686 -409.92686 1.6657237 3.4588251 -0.45786326 1.9962094 -409.92686 0 1365200 -409.92686 -409.92686 0.64722114 2.4936942 1.7799364 -2.3319672 -409.92686 0 1365300 -409.92686 -409.92686 0.014726418 -0.10018804 0.079331826 0.065035467 -409.92686 0 1365354 -409.92686 -409.92686 0.0047996636 -0.033333209 0.0033601593 0.044372041 -409.92686 0 Loop time of 0.301484 on 1 procs for 445 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.924628098 -409.926856832 -409.926856832 Force two-norm initial, final = 0.633307 4.81329e-05 Force max component initial, final = 0.585792 3.80239e-05 Final line search alpha, max atom move = 1 3.80239e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23107 | 0.23107 | 0.23107 | 0.0 | 76.64 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 9.53 Comm | 0.011284 | 0.011284 | 0.011284 | 0.0 | 3.74 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.13 Other | | 0.02995 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365354 -409.99189 -409.99189 -257.80935 112.85555 -79.328705 -806.9549 -409.99189 0 1365400 -409.9949 -409.9949 23.220639 44.751071 -20.25395 45.164797 -409.9949 0 1365500 -409.99511 -409.99511 1.3565781 -2.9349314 1.5309339 5.4737319 -409.99511 0 1365600 -409.99512 -409.99512 -4.0163233 1.1470177 -6.8323755 -6.3636121 -409.99512 0 1365700 -409.99512 -409.99512 1.5190548 0.90659963 1.5027207 2.1478442 -409.99512 0 1365800 -409.99512 -409.99512 -0.095673141 -0.14162469 -0.065521135 -0.079873597 -409.99512 0 1365900 -409.99512 -409.99512 0.077189029 0.061130776 0.070220494 0.10021582 -409.99512 0 1366000 -409.99512 -409.99512 0.013999492 0.0015607923 0.017940107 0.022497576 -409.99512 0 1366039 -409.99512 -409.99512 -0.012211702 -0.025951695 -0.038207903 0.02752449 -409.99512 0 Loop time of 0.453103 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.991885964 -409.995121388 -409.995121388 Force two-norm initial, final = 0.733146 4.75666e-05 Force max component initial, final = 0.691294 3.27228e-05 Final line search alpha, max atom move = 1 3.27228e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34807 | 0.34807 | 0.34807 | 0.0 | 76.82 Neigh | 0.042737 | 0.042737 | 0.042737 | 0.0 | 9.43 Comm | 0.016923 | 0.016923 | 0.016923 | 0.0 | 3.74 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.13 Other | | 0.04468 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366039 -410.06864 -410.06864 -229.25572 211.26108 -57.438284 -841.58997 -410.06864 0 1366100 -410.07226 -410.07226 -83.899393 -156.75671 -66.873366 -28.068106 -410.07226 0 1366200 -410.07234 -410.07234 0.26028724 -1.5541861 -1.1806919 3.5157397 -410.07234 0 1366300 -410.07234 -410.07234 1.6919251 -0.38071526 2.5302147 2.926276 -410.07234 0 1366400 -410.07234 -410.07234 -1.4780937 -0.756961 -2.2912225 -1.3860974 -410.07234 0 1366500 -410.07234 -410.07234 0.12966345 0.18798598 0.12196054 0.07904384 -410.07234 0 1366600 -410.07234 -410.07234 0.11213863 0.16316663 0.066407297 0.10684198 -410.07234 0 1366700 -410.07234 -410.07234 0.11507143 0.089973119 0.14206815 0.11317302 -410.07234 0 1366773 -410.07234 -410.07234 -0.001042009 -0.028114636 0.021034048 0.0039545612 -410.07234 0 Loop time of 0.520976 on 1 procs for 734 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.068642446 -410.072337795 -410.072337795 Force two-norm initial, final = 0.77848 4.18182e-05 Force max component initial, final = 0.720754 2.40663e-05 Final line search alpha, max atom move = 1 2.40663e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42191 | 0.42191 | 0.42191 | 0.0 | 80.98 Neigh | 0.027926 | 0.027926 | 0.027926 | 0.0 | 5.36 Comm | 0.017718 | 0.017718 | 0.017718 | 0.0 | 3.40 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.15 Other | | 0.05254 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366773 -410.15045 -410.15045 -196.76288 256.43956 6.684922 -853.41312 -410.15045 0 1366800 -410.15372 -410.15372 -90.843909 -78.756519 -78.289187 -115.48602 -410.15372 0 1366900 -410.15413 -410.15413 -8.8687638 -4.489606 -0.023461382 -22.093224 -410.15413 0 1367000 -410.15414 -410.15414 -0.44679372 0.13182414 0.81783482 -2.2900401 -410.15414 0 1367100 -410.15414 -410.15414 -0.11234333 0.11443698 -0.16357156 -0.2878954 -410.15414 0 1367200 -410.15414 -410.15414 0.00011495425 0.0020006826 -0.0031870843 0.0015312644 -410.15414 0 1367300 -410.15414 -410.15414 8.7865126e-05 7.6410396e-05 0.00014380782 4.3377162e-05 -410.15414 0 1367400 -410.15414 -410.15414 3.5117848e-06 4.361425e-06 2.2206128e-06 3.9533167e-06 -410.15414 0 1367500 -410.15414 -410.15414 -3.8593559e-09 1.7741097e-10 -8.8412446e-09 -2.9142341e-09 -410.15414 0 1367600 -410.15414 -410.15414 -5.3587782e-09 -7.9878708e-09 -6.0097215e-09 -2.0787424e-09 -410.15414 0 1367604 -410.15414 -410.15414 -1.139457e-09 -2.2023489e-09 -2.2061993e-09 9.9017708e-10 -410.15414 0 Loop time of 0.787907 on 1 procs for 831 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150449218 -410.154138901 -410.154138901 Force two-norm initial, final = 0.796854 3.22516e-12 Force max component initial, final = 0.730683 1.88859e-12 Final line search alpha, max atom move = 1 1.88859e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59796 | 0.59796 | 0.59796 | 0.0 | 75.89 Neigh | 0.091093 | 0.091093 | 0.091093 | 0.0 | 11.56 Comm | 0.030157 | 0.030157 | 0.030157 | 0.0 | 3.83 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.0678 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367604 -410.23114 -410.23114 -219.13681 207.74006 -15.674348 -849.47615 -410.23114 0 1367700 -410.23477 -410.23477 -34.101704 -38.010434 -41.632804 -22.661875 -410.23477 0 1367800 -410.23479 -410.23479 -2.4174607 2.3037704 -4.0967267 -5.4594256 -410.23479 0 1367900 -410.23479 -410.23479 -0.09143714 0.1462485 -0.3169431 -0.10361682 -410.23479 0 1368000 -410.23479 -410.23479 -0.019700459 -0.12516823 -0.19665087 0.26271772 -410.23479 0 1368100 -410.23479 -410.23479 -0.00010581847 -0.0014024041 -0.00025646041 0.0013414091 -410.23479 0 1368200 -410.23479 -410.23479 -1.7601228e-07 -9.6465629e-07 -2.4106312e-07 6.7768256e-07 -410.23479 0 1368300 -410.23479 -410.23479 -1.0298654e-07 3.6917612e-08 4.8622556e-07 -8.3210279e-07 -410.23479 0 1368400 -410.23479 -410.23479 6.7904219e-09 3.629661e-08 2.1210737e-08 -3.7136082e-08 -410.23479 0 1368490 -410.23479 -410.23479 3.8736512e-09 1.9090097e-09 3.0006623e-09 6.7112815e-09 -410.23479 0 Loop time of 0.583748 on 1 procs for 886 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.231141278 -410.234794802 -410.234794802 Force two-norm initial, final = 0.78298 6.75491e-12 Force max component initial, final = 0.727156 5.74613e-12 Final line search alpha, max atom move = 1 5.74613e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.475 | 0.475 | 0.475 | 0.0 | 81.37 Neigh | 0.027467 | 0.027467 | 0.027467 | 0.0 | 4.71 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.50 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.14 Other | | 0.05988 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368490 -410.30433 -410.30433 -208.52676 151.88655 -21.110987 -756.35585 -410.30433 0 1368500 -410.30677 -410.30677 -79.239116 -442.77392 146.51599 58.54058 -410.30677 0 1368600 -410.30737 -410.30737 -21.436672 -25.567011 -24.833777 -13.909227 -410.30737 0 1368700 -410.30738 -410.30738 -3.0513142 0.19484471 -2.2661331 -7.0826543 -410.30738 0 1368800 -410.30738 -410.30738 -1.568111 -3.6290409 -1.5468775 0.47158541 -410.30738 0 1368900 -410.30738 -410.30738 -0.45514581 0.23523377 -0.76785075 -0.83282046 -410.30738 0 1369000 -410.30738 -410.30738 -0.22268994 -0.48575016 -0.34141734 0.15909767 -410.30738 0 1369100 -410.30738 -410.30738 -0.2751574 -0.5039353 -0.2826655 -0.038871393 -410.30738 0 1369200 -410.30738 -410.30738 0.089952412 -0.27666524 0.39669204 0.14983043 -410.30738 0 1369300 -410.30738 -410.30738 0.0015052973 0.0021327901 0.00084915713 0.0015339448 -410.30738 0 1369400 -410.30738 -410.30738 -8.2040831e-07 -9.5695388e-07 -1.5835384e-06 7.9267368e-08 -410.30738 0 1369485 -410.30738 -410.30738 4.8124541e-08 6.5532998e-08 3.0963752e-08 4.7876873e-08 -410.30738 0 Loop time of 0.967854 on 1 procs for 995 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.304325869 -410.307383574 -410.307383574 Force two-norm initial, final = 0.692782 7.46413e-11 Force max component initial, final = 0.64731 5.60618e-11 Final line search alpha, max atom move = 1 5.60618e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84181 | 0.84181 | 0.84181 | 0.0 | 86.98 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 2.07 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 2.27 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.10 Other | | 0.0829 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369485 -410.36381 -410.36381 -127.38337 124.45901 11.295402 -517.90452 -410.36381 0 1369500 -410.36523 -410.36523 -31.111273 80.660446 -122.55582 -51.438446 -410.36523 0 1369600 -410.36553 -410.36553 -3.3120579 -0.015478183 -4.046941 -5.8737547 -410.36553 0 1369700 -410.36554 -410.36554 -0.67176027 -1.7290532 1.2565626 -1.5427903 -410.36554 0 1369800 -410.36554 -410.36554 -1.0358748 -1.5115667 -0.11109266 -1.484965 -410.36554 0 1369900 -410.36554 -410.36554 -1.4896806 -1.1154338 -1.5148197 -1.8387882 -410.36554 0 1370000 -410.36554 -410.36554 -0.04514229 -0.088491524 0.063746922 -0.11068227 -410.36554 0 1370100 -410.36554 -410.36554 -0.011572345 -0.016764754 0.020752352 -0.038704634 -410.36554 0 1370200 -410.36554 -410.36554 -0.00092977467 -0.0038662239 0.0017134108 -0.00063651089 -410.36554 0 1370300 -410.36554 -410.36554 -1.059106e-05 -1.0876005e-05 -8.5940078e-05 6.5042904e-05 -410.36554 0 1370400 -410.36554 -410.36554 2.6476666e-08 2.0330252e-07 -8.4228429e-08 -3.9644097e-08 -410.36554 0 1370500 -410.36554 -410.36554 2.5409202e-09 2.7845532e-09 1.414515e-09 3.4236924e-09 -410.36554 0 1370528 -410.36554 -410.36554 9.7299388e-09 7.2799876e-09 7.8983645e-09 1.4011464e-08 -410.36554 0 Loop time of 0.643282 on 1 procs for 1043 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363814687 -410.365536862 -410.365536862 Force two-norm initial, final = 0.484292 1.51667e-11 Force max component initial, final = 0.443153 1.1991e-11 Final line search alpha, max atom move = 1 1.1991e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53339 | 0.53339 | 0.53339 | 0.0 | 82.92 Neigh | 0.016526 | 0.016526 | 0.016526 | 0.0 | 2.57 Comm | 0.022948 | 0.022948 | 0.022948 | 0.0 | 3.57 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.14 Other | | 0.06931 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370528 -410.40281 -410.40281 -69.104193 50.854699 48.96815 -307.13543 -410.40281 0 1370600 -410.40345 -410.40345 -1.90887 -8.4857692 11.334471 -8.5753121 -410.40345 0 1370700 -410.40346 -410.40346 1.0388298 0.89304672 0.77954462 1.4438981 -410.40346 0 1370800 -410.40346 -410.40346 1.8148914 2.0719087 1.8884728 1.4842926 -410.40346 0 1370900 -410.40346 -410.40346 0.21905586 4.7615487 0.35378347 -4.4581646 -410.40346 0 1371000 -410.40346 -410.40346 0.082989543 -0.0088535122 0.041952704 0.21586944 -410.40346 0 1371100 -410.40346 -410.40346 -0.034605128 -0.025940047 -0.014890371 -0.062984967 -410.40346 0 1371200 -410.40346 -410.40346 0.0012800284 -0.0056148088 0.0082499494 0.0012049445 -410.40346 0 1371300 -410.40346 -410.40346 7.905903e-05 6.7557768e-05 5.9104333e-05 0.00011051499 -410.40346 0 1371400 -410.40346 -410.40346 -6.5018439e-09 2.0273136e-08 -1.1822186e-09 -3.8596449e-08 -410.40346 0 1371478 -410.40346 -410.40346 2.613415e-09 1.3621237e-09 1.7182833e-08 -1.0704711e-08 -410.40346 0 Loop time of 0.592496 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402807521 -410.403462603 -410.403462603 Force two-norm initial, final = 0.289217 1.78978e-11 Force max component initial, final = 0.262775 1.46999e-11 Final line search alpha, max atom move = 1 1.46999e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48379 | 0.48379 | 0.48379 | 0.0 | 81.65 Neigh | 0.022699 | 0.022699 | 0.022699 | 0.0 | 3.83 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 3.60 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.15 Other | | 0.06363 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371478 -410.41766 -410.41766 -89.068483 -96.954311 7.8934361 -178.14457 -410.41766 0 1371500 -410.41781 -410.41781 41.60897 70.312961 28.434552 26.079398 -410.41781 0 1371600 -410.41783 -410.41783 -1.4258404 0.83031151 -1.9677826 -3.1400501 -410.41783 0 1371700 -410.41783 -410.41783 -0.037712987 0.91240719 -1.2034294 0.17788326 -410.41783 0 1371800 -410.41783 -410.41783 -0.028150527 0.92251404 -1.1929603 0.18599472 -410.41783 0 1371900 -410.41783 -410.41783 -0.2536809 -0.11174934 -0.39309964 -0.25619373 -410.41783 0 1372000 -410.41783 -410.41783 -0.0004877573 -0.0015960551 -0.00080763143 0.00094041462 -410.41783 0 1372100 -410.41783 -410.41783 -0.0021088523 -0.0029122878 -0.0026196131 -0.00079465615 -410.41783 0 1372200 -410.41783 -410.41783 -6.0785377e-06 1.0654681e-06 2.5975722e-06 -2.1898653e-05 -410.41783 0 1372300 -410.41783 -410.41783 -6.762967e-09 -2.1552275e-08 -6.0685333e-09 7.3319073e-09 -410.41783 0 1372372 -410.41783 -410.41783 -3.4692063e-09 -3.5289369e-09 1.4344341e-09 -8.3131162e-09 -410.41783 0 Loop time of 0.84019 on 1 procs for 894 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417664006 -410.417832187 -410.417832187 Force two-norm initial, final = 0.180571 7.94231e-12 Force max component initial, final = 0.152405 7.11203e-12 Final line search alpha, max atom move = 1 7.11203e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69112 | 0.69112 | 0.69112 | 0.0 | 82.26 Neigh | 0.029447 | 0.029447 | 0.029447 | 0.0 | 3.50 Comm | 0.035822 | 0.035822 | 0.035822 | 0.0 | 4.26 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.11 Other | | 0.08272 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372372 -410.4083 -410.4083 -15.946795 -179.67115 44.923753 86.907013 -410.4083 0 1372400 -410.4084 -410.4084 -2.5604127 -6.5216553 2.3784476 -3.5380303 -410.4084 0 1372500 -410.4084 -410.4084 0.032914084 0.2793671 -0.37607931 0.19545446 -410.4084 0 1372600 -410.40841 -410.40841 -0.27831868 -0.24520799 -0.25514116 -0.3346069 -410.40841 0 1372700 -410.40841 -410.40841 -0.20033548 -0.21347923 -0.24816301 -0.1393642 -410.40841 0 1372800 -410.40841 -410.40841 0.0018379314 0.0044729036 -0.00038887953 0.0014297701 -410.40841 0 1372815 -410.40841 -410.40841 -0.0046673147 0.025827042 0.009127214 -0.0489562 -410.40841 0 Loop time of 0.468219 on 1 procs for 443 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408302877 -410.408405389 -410.408405389 Force two-norm initial, final = 0.178979 4.82277e-05 Force max component initial, final = 0.153701 4.18769e-05 Final line search alpha, max atom move = 1 4.18769e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41467 | 0.41467 | 0.41467 | 0.0 | 88.56 Neigh | 0.007354 | 0.007354 | 0.007354 | 0.0 | 1.57 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 2.33 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.10 Other | | 0.03472 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372815 -410.37676 -410.37676 48.630814 -230.06412 123.73572 252.22083 -410.37676 0 1372900 -410.37725 -410.37725 -0.8796235 -4.021261 2.2292194 -0.84682898 -410.37725 0 1373000 -410.37725 -410.37725 -0.82420032 -1.1861313 -0.33182295 -0.95464674 -410.37725 0 1373100 -410.37725 -410.37725 -0.0015729856 -0.011475995 -0.32620687 0.33296391 -410.37725 0 1373200 -410.37725 -410.37725 0.00069291767 0.0022101984 -0.013362806 0.01323136 -410.37725 0 1373201 -410.37725 -410.37725 -0.001266471 -0.0073777442 0.015535161 -0.01195683 -410.37725 0 Loop time of 0.301823 on 1 procs for 386 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376758818 -410.377254962 -410.377254962 Force two-norm initial, final = 0.324012 2.44689e-05 Force max component initial, final = 0.215762 1.32885e-05 Final line search alpha, max atom move = 1 1.32885e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22501 | 0.22501 | 0.22501 | 0.0 | 74.55 Neigh | 0.02637 | 0.02637 | 0.02637 | 0.0 | 8.74 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 7.21 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.13 Other | | 0.02823 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373201 -410.32832 -410.32832 99.081545 -278.47716 141.14349 434.5783 -410.32832 0 1373300 -410.32953 -410.32953 2.7477239 9.3746216 4.529826 -5.6612758 -410.32953 0 1373400 -410.32953 -410.32953 3.3185386 -2.3549656 6.7517775 5.5588039 -410.32953 0 1373500 -410.32954 -410.32954 -1.088858 -1.6636462 -1.7676258 0.16469804 -410.32954 0 1373600 -410.32954 -410.32954 0.022614479 -0.05051856 0.39482213 -0.27646013 -410.32954 0 1373700 -410.32954 -410.32954 0.29191457 0.34730812 0.19568626 0.33274933 -410.32954 0 1373800 -410.32954 -410.32954 -0.018638424 0.02244115 -0.15164643 0.073290011 -410.32954 0 1373900 -410.32954 -410.32954 -0.016428058 0.042608272 -0.10137935 0.0094869047 -410.32954 0 1374000 -410.32954 -410.32954 -0.0020412497 -0.0021459694 -0.0018015357 -0.002176244 -410.32954 0 1374100 -410.32954 -410.32954 4.6849276e-05 5.820514e-05 3.8723627e-05 4.361906e-05 -410.32954 0 1374200 -410.32954 -410.32954 -4.7040363e-06 -1.7995508e-05 -5.8909424e-06 9.7743417e-06 -410.32954 0 1374300 -410.32954 -410.32954 -1.0861337e-07 -6.9333387e-07 -4.9626619e-07 8.6375994e-07 -410.32954 0 1374400 -410.32954 -410.32954 -9.281144e-09 -7.8435984e-09 -9.7901912e-09 -1.0209642e-08 -410.32954 0 1374436 -410.32954 -410.32954 7.4485433e-09 -9.2727375e-10 -1.0286136e-09 2.4301517e-08 -410.32954 0 Loop time of 0.908923 on 1 procs for 1235 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.328319959 -410.32954147 -410.32954147 Force two-norm initial, final = 0.479896 2.14647e-11 Force max component initial, final = 0.371774 2.07868e-11 Final line search alpha, max atom move = 1 2.07868e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76653 | 0.76653 | 0.76653 | 0.0 | 84.33 Neigh | 0.017972 | 0.017972 | 0.017972 | 0.0 | 1.98 Comm | 0.029824 | 0.029824 | 0.029824 | 0.0 | 3.28 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.14 Other | | 0.09307 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374436 -410.26975 -410.26975 184.05488 -287.77208 174.12751 665.80921 -410.26975 0 1374500 -410.27183 -410.27183 5.6108359 -26.038052 33.804001 9.0665587 -410.27183 0 1374600 -410.27187 -410.27187 -0.82328067 -0.27414118 -0.79396132 -1.4017395 -410.27187 0 1374700 -410.27187 -410.27187 -1.0659216 -1.4950922 0.1156888 -1.8183615 -410.27187 0 1374800 -410.27187 -410.27187 -1.0132667 -1.5328505 -0.83863967 -0.66831006 -410.27187 0 1374900 -410.27187 -410.27187 -0.22450823 -0.33141542 -0.075088053 -0.26702122 -410.27187 0 1374976 -410.27187 -410.27187 -1.0050986e-05 -0.00034362195 -0.00013868105 0.00045215004 -410.27187 0 Loop time of 0.775983 on 1 procs for 540 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26975204 -410.271870669 -410.271870669 Force two-norm initial, final = 0.663886 1.09472e-06 Force max component initial, final = 0.569634 3.86776e-07 Final line search alpha, max atom move = 1 3.86776e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63608 | 0.63608 | 0.63608 | 0.0 | 81.97 Neigh | 0.037305 | 0.037305 | 0.037305 | 0.0 | 4.81 Comm | 0.036765 | 0.036765 | 0.036765 | 0.0 | 4.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.07 Other | | 0.06516 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 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 = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374976 -410.3184 -410.3184 -99.452 -9.2559415 115.67525 -404.77531 -410.3184 0 1375000 -410.31948 -410.31948 -22.676333 -42.836381 -15.311991 -9.8806259 -410.31948 0 1375100 -410.31961 -410.31961 11.12796 21.312468 -7.4841061 19.555518 -410.31961 0 1375200 -410.31961 -410.31961 0.62956634 0.22992018 0.51257578 1.146203 -410.31961 0 1375300 -410.31961 -410.31961 -0.043582636 -0.42896925 -0.18931221 0.48753355 -410.31961 0 1375400 -410.31961 -410.31961 -0.20351644 -0.27272871 -0.22368906 -0.11413156 -410.31961 0 1375500 -410.31961 -410.31961 0.0018443052 0.0015627903 0.0021611481 0.0018089774 -410.31961 0 1375534 -410.31961 -410.31961 0.00069044574 0.00080281806 0.00060717472 0.00066134443 -410.31961 0 Loop time of 0.391527 on 1 procs for 558 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318398592 -410.319608741 -410.319608741 Force two-norm initial, final = 0.383569 1.03198e-06 Force max component initial, final = 0.346359 6.86858e-07 Final line search alpha, max atom move = 1 6.86858e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30515 | 0.30515 | 0.30515 | 0.0 | 77.94 Neigh | 0.0227 | 0.0227 | 0.0227 | 0.0 | 5.80 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 6.51 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.13 Other | | 0.03755 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375534 -410.26047 -410.26047 184.88304 -302.99181 198.82148 658.81944 -410.26047 0 1375600 -410.26247 -410.26247 32.432731 5.7464925 40.938118 50.613583 -410.26247 0 1375700 -410.26252 -410.26252 1.2408133 0.37485482 2.9816581 0.36592696 -410.26252 0 1375800 -410.26252 -410.26252 0.63891107 0.76923122 -0.076041274 1.2235433 -410.26252 0 1375900 -410.26252 -410.26252 0.43096914 0.70019681 -0.16298567 0.75569629 -410.26252 0 1376000 -410.26252 -410.26252 -5.8411149e-05 0.0044076727 -6.7317802e-05 -0.0045155884 -410.26252 0 1376100 -410.26252 -410.26252 1.7677391e-05 0.00012177189 -0.00058335971 0.00051462 -410.26252 0 1376200 -410.26252 -410.26252 2.064844e-08 8.5384411e-08 5.3927014e-08 -7.7366106e-08 -410.26252 0 1376300 -410.26252 -410.26252 1.416853e-08 -7.7618373e-09 4.486064e-08 5.4067867e-09 -410.26252 0 1376400 -410.26252 -410.26252 2.4205902e-08 2.2140309e-08 3.7268029e-08 1.3209368e-08 -410.26252 0 1376431 -410.26252 -410.26252 -2.6094235e-09 -2.6856792e-09 -2.55154e-09 -2.5910512e-09 -410.26252 0 Loop time of 0.667312 on 1 procs for 897 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.260467299 -410.262517288 -410.262517288 Force two-norm initial, final = 0.667886 4.43602e-12 Force max component initial, final = 0.563667 2.29878e-12 Final line search alpha, max atom move = 1 2.29878e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54048 | 0.54048 | 0.54048 | 0.0 | 80.99 Neigh | 0.027952 | 0.027952 | 0.027952 | 0.0 | 4.19 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 3.31 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.13 Other | | 0.07578 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376431 -410.20337 -410.20337 180.81003 -283.96833 178.4358 647.96261 -410.20337 0 1376500 -410.20532 -410.20532 -4.1020931 -5.8411921 -4.2786518 -2.1864355 -410.20532 0 1376600 -410.20535 -410.20535 0.027862545 0.71735472 -0.1945798 -0.43918729 -410.20535 0 1376700 -410.20535 -410.20535 0.24118833 0.19827859 0.18717083 0.33811558 -410.20535 0 1376762 -410.20535 -410.20535 0.032288901 0.01813602 0.043271236 0.035459448 -410.20535 0 Loop time of 0.219539 on 1 procs for 331 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.203369051 -410.205349722 -410.205349722 Force two-norm initial, final = 0.649138 5.2626e-05 Force max component initial, final = 0.554463 3.70292e-05 Final line search alpha, max atom move = 1 3.70292e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17369 | 0.17369 | 0.17369 | 0.0 | 79.12 Neigh | 0.015031 | 0.015031 | 0.015031 | 0.0 | 6.85 Comm | 0.0080016 | 0.0080016 | 0.0080016 | 0.0 | 3.64 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.15 Other | | 0.02245 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376762 -410.15091 -410.15091 165.89661 -253.53295 153.23004 597.99275 -410.15091 0 1376800 -410.15247 -410.15247 2.1023187 5.5403771 4.6461362 -3.8795573 -410.15247 0 1376900 -410.15257 -410.15257 -0.40755433 -2.2490998 3.1435142 -2.1170774 -410.15257 0 1377000 -410.15257 -410.15257 -0.6776392 -0.11706769 -0.015996517 -1.8998534 -410.15257 0 1377100 -410.15257 -410.15257 0.19687873 1.7995264 0.42524969 -1.6341399 -410.15257 0 1377200 -410.15257 -410.15257 0.016203033 0.062958551 -0.10636401 0.092014562 -410.15257 0 1377300 -410.15257 -410.15257 -0.00024058691 -0.0016038697 0.0028478831 -0.0019657741 -410.15257 0 1377400 -410.15257 -410.15257 0.00073440086 -0.00030064133 0.00099264563 0.0015111983 -410.15257 0 1377500 -410.15257 -410.15257 -6.7527071e-08 -1.0769111e-06 5.9011016e-07 2.8421975e-07 -410.15257 0 1377600 -410.15257 -410.15257 5.4559927e-09 2.0747842e-09 -6.8360652e-09 2.1129259e-08 -410.15257 0 1377616 -410.15257 -410.15257 1.8803307e-08 3.639327e-08 -2.2934667e-09 2.2310117e-08 -410.15257 0 Loop time of 0.636732 on 1 procs for 854 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150912669 -410.152573471 -410.152573471 Force two-norm initial, final = 0.59381 3.95816e-11 Force max component initial, final = 0.511782 3.11574e-11 Final line search alpha, max atom move = 1 3.11574e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49647 | 0.49647 | 0.49647 | 0.0 | 77.97 Neigh | 0.04416 | 0.04416 | 0.04416 | 0.0 | 6.94 Comm | 0.020078 | 0.020078 | 0.020078 | 0.0 | 3.15 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.12 Other | | 0.07507 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377616 -410.1073 -410.1073 185.85129 -118.00952 140.3068 535.25659 -410.1073 0 1377700 -410.1086 -410.1086 -4.1820581 -12.319371 -5.8099301 5.5831273 -410.1086 0 1377800 -410.10861 -410.10861 0.46626172 0.54346406 0.69212768 0.16319341 -410.10861 0 1377900 -410.10861 -410.10861 0.13280371 0.54757149 -0.093643629 -0.055516714 -410.10861 0 1378000 -410.10861 -410.10861 -0.13516774 -0.12472359 -0.29554131 0.014761677 -410.10861 0 1378100 -410.10861 -410.10861 -0.015439128 -0.045767288 -0.0056370003 0.0050869041 -410.10861 0 1378200 -410.10861 -410.10861 -0.00020552832 0.0010350865 -0.0006451196 -0.0010065518 -410.10861 0 1378300 -410.10861 -410.10861 -1.5373716e-06 -1.7929129e-07 -4.6043582e-06 1.7153478e-07 -410.10861 0 1378400 -410.10861 -410.10861 -2.0060059e-08 -1.6271826e-08 -4.2138389e-08 -1.7699616e-09 -410.10861 0 1378500 -410.10861 -410.10861 2.6949418e-09 1.3779248e-08 4.3528806e-09 -1.0047303e-08 -410.10861 0 1378600 -410.10861 -410.10861 -1.1049372e-09 -9.4935275e-10 -9.0556003e-10 -1.4598989e-09 -410.10861 0 1378666 -410.10861 -410.10861 -7.1024761e-10 -1.3276171e-09 -5.0156962e-10 -3.0155615e-10 -410.10861 0 Loop time of 0.815114 on 1 procs for 1050 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.107303293 -410.108608296 -410.108608296 Force two-norm initial, final = 0.505308 1.79155e-12 Force max component initial, final = 0.458159 1.13669e-12 Final line search alpha, max atom move = 1 1.13669e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69315 | 0.69315 | 0.69315 | 0.0 | 85.04 Neigh | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.89 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 2.96 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.12 Other | | 0.0731 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378666 -410.07409 -410.07409 109.84079 -153.61471 91.385531 391.75155 -410.07409 0 1378700 -410.07475 -410.07475 4.6481721 0.66260991 -0.71109563 13.993002 -410.07475 0 1378800 -410.07479 -410.07479 0.10153253 -0.6687842 0.55947727 0.41390452 -410.07479 0 1378900 -410.07479 -410.07479 -0.23234597 -0.22556151 -0.41255421 -0.058922178 -410.07479 0 1379000 -410.07479 -410.07479 -0.0025439182 -0.015386371 -0.021299156 0.029053771 -410.07479 0 1379077 -410.07479 -410.07479 0.0039213973 0.0034382641 0.0038785171 0.0044474108 -410.07479 0 Loop time of 0.386554 on 1 procs for 411 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.074092482 -410.074793279 -410.074793279 Force two-norm initial, final = 0.383178 5.9565e-06 Force max component initial, final = 0.335378 3.80714e-06 Final line search alpha, max atom move = 1 3.80714e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32162 | 0.32162 | 0.32162 | 0.0 | 83.20 Neigh | 0.026778 | 0.026778 | 0.026778 | 0.0 | 6.93 Comm | 0.0096314 | 0.0096314 | 0.0096314 | 0.0 | 2.49 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.10 Other | | 0.02807 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379077 -410.05162 -410.05162 71.543327 -100.46741 57.990845 257.10655 -410.05162 0 1379100 -410.0519 -410.0519 0.21310237 8.7103013 -2.3741621 -5.6968321 -410.0519 0 1379200 -410.05193 -410.05193 2.7195737 1.6989753 5.725422 0.73432367 -410.05193 0 1379300 -410.05193 -410.05193 0.97043485 0.33870489 1.5980547 0.97454497 -410.05193 0 1379400 -410.05193 -410.05193 0.11699419 0.22935534 0.0098834195 0.11174379 -410.05193 0 1379500 -410.05193 -410.05193 -0.0040627976 0.093269604 0.048555707 -0.1540137 -410.05193 0 1379600 -410.05193 -410.05193 -0.0039291719 -0.0027679487 -0.00568445 -0.0033351171 -410.05193 0 1379700 -410.05193 -410.05193 -2.2820658e-05 -5.3629479e-05 -4.5326776e-05 3.0494281e-05 -410.05193 0 1379800 -410.05193 -410.05193 1.0848116e-05 1.0686496e-05 1.0827217e-05 1.1030634e-05 -410.05193 0 1379900 -410.05193 -410.05193 -8.9290527e-09 -9.3924662e-08 1.1045191e-08 5.6092313e-08 -410.05193 0 1379975 -410.05193 -410.05193 4.1175062e-10 7.2610868e-10 -5.5819605e-10 1.0673392e-09 -410.05193 0 Loop time of 0.56953 on 1 procs for 898 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051622372 -410.051927222 -410.051927222 Force two-norm initial, final = 0.250977 1.58888e-12 Force max component initial, final = 0.22013 9.13797e-13 Final line search alpha, max atom move = 1 9.13797e-13 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47306 | 0.47306 | 0.47306 | 0.0 | 83.06 Neigh | 0.014897 | 0.014897 | 0.014897 | 0.0 | 2.62 Comm | 0.019733 | 0.019733 | 0.019733 | 0.0 | 3.46 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.14 Other | | 0.06086 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379975 -410.04186 -410.04186 78.559919 64.84438 28.507076 142.3283 -410.04186 0 1380000 -410.04195 -410.04195 7.7517076 11.824281 4.268941 7.1619004 -410.04195 0 1380100 -410.04196 -410.04196 0.074632983 0.18558175 0.11289854 -0.074581344 -410.04196 0 1380200 -410.04196 -410.04196 0.046064619 0.079734213 0.082758129 -0.024298484 -410.04196 0 1380300 -410.04196 -410.04196 0.097618193 0.15836594 0.29507064 -0.160582 -410.04196 0 1380400 -410.04196 -410.04196 0.018568282 0.031139439 0.009771164 0.014794243 -410.04196 0 1380500 -410.04196 -410.04196 1.2392566e-07 7.6658962e-08 6.8353775e-07 -3.8841974e-07 -410.04196 0 1380508 -410.04196 -410.04196 5.6044932e-07 9.2887276e-06 2.6444996e-06 -1.0251879e-05 -410.04196 0 Loop time of 0.342696 on 1 procs for 533 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041863943 -410.041959963 -410.041959963 Force two-norm initial, final = 0.141331 1.25293e-08 Force max component initial, final = 0.121867 8.77824e-09 Final line search alpha, max atom move = 1 8.77824e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28625 | 0.28625 | 0.28625 | 0.0 | 83.53 Neigh | 0.0071571 | 0.0071571 | 0.0071571 | 0.0 | 2.09 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 3.46 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.15 Other | | 0.03682 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380508 -410.04442 -410.04442 -29.021241 -32.709085 -10.328961 -44.025678 -410.04442 0 1380600 -410.04444 -410.04444 -0.482628 -0.87708411 -0.37851529 -0.19228461 -410.04444 0 1380697 -410.04444 -410.04444 -0.020453315 -0.023318379 0.004389245 -0.042430811 -410.04444 0 Loop time of 0.148811 on 1 procs for 189 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044418533 -410.044443384 -410.044443384 Force two-norm initial, final = 0.051813 5.34152e-05 Force max component initial, final = 0.0376991 3.6333e-05 Final line search alpha, max atom move = 1 3.6333e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12854 | 0.12854 | 0.12854 | 0.0 | 86.38 Neigh | 0.002727 | 0.002727 | 0.002727 | 0.0 | 1.83 Comm | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 2.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.12 Other | | 0.01311 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380697 -410.05984 -410.05984 -26.933089 33.374468 -26.597385 -87.57635 -410.05984 0 1380700 -410.05988 -410.05988 16.189101 -166.98863 136.9684 78.587541 -410.05988 0 1380800 -410.05996 -410.05996 0.91303733 1.5634591 1.2373155 -0.061662632 -410.05996 0 1380900 -410.05996 -410.05996 -0.96208037 -1.387463 -1.9222862 0.42350812 -410.05996 0 1381000 -410.05996 -410.05996 -0.01350503 -0.12370625 -0.2569009 0.34009207 -410.05996 0 1381100 -410.05996 -410.05996 -0.068225236 -0.28310321 -0.20153816 0.27996566 -410.05996 0 1381200 -410.05996 -410.05996 3.3536726e-05 -0.00049294571 0.00045797338 0.00013558251 -410.05996 0 1381300 -410.05996 -410.05996 2.1706268e-05 1.667185e-05 2.4168986e-05 2.4277967e-05 -410.05996 0 1381400 -410.05996 -410.05996 7.760815e-08 7.0033781e-07 4.155289e-08 -5.0906625e-07 -410.05996 0 1381500 -410.05996 -410.05996 1.8346516e-08 8.2182581e-09 2.5923869e-08 2.0897423e-08 -410.05996 0 1381600 -410.05996 -410.05996 2.1199898e-09 3.0831201e-09 9.5915672e-10 2.3176926e-09 -410.05996 0 1381601 -410.05996 -410.05996 -3.1143616e-09 -3.0833227e-09 -4.2561116e-09 -2.0036504e-09 -410.05996 0 Loop time of 0.703491 on 1 procs for 904 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.059844962 -410.05995626 -410.05995626 Force two-norm initial, final = 0.0955167 6.12845e-12 Force max component initial, final = 0.0749897 3.64435e-12 Final line search alpha, max atom move = 1 3.64435e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58019 | 0.58019 | 0.58019 | 0.0 | 82.47 Neigh | 0.0043831 | 0.0043831 | 0.0043831 | 0.0 | 0.62 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 2.62 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.12 Other | | 0.09946 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381601 -410.08709 -410.08709 -69.597296 131.16717 -66.978551 -272.98051 -410.08709 0 1381700 -410.08756 -410.08756 8.539159 4.5540673 3.5177116 17.545698 -410.08756 0 1381800 -410.08757 -410.08757 0.44223348 0.89543095 0.54960419 -0.11833471 -410.08757 0 1381900 -410.08757 -410.08757 0.010188814 0.24413081 0.25007165 -0.46363601 -410.08757 0 1382000 -410.08757 -410.08757 0.00072116943 -0.013629355 -0.036457344 0.052250207 -410.08757 0 1382100 -410.08757 -410.08757 -0.014216581 0.023642836 -0.057893443 -0.0083991372 -410.08757 0 1382200 -410.08757 -410.08757 -2.0472943e-05 -0.00033143982 0.00046832596 -0.00019830498 -410.08757 0 1382300 -410.08757 -410.08757 -1.6618612e-07 4.1726057e-07 -8.4836764e-07 -6.7451284e-08 -410.08757 0 1382400 -410.08757 -410.08757 -5.513005e-08 7.0105837e-08 -1.4060307e-07 -9.4892921e-08 -410.08757 0 1382500 -410.08757 -410.08757 1.5600207e-08 2.2373652e-08 7.0170098e-09 1.7409959e-08 -410.08757 0 1382561 -410.08757 -410.08757 4.5210101e-09 2.5812118e-09 8.7426695e-09 2.239149e-09 -410.08757 0 Loop time of 1.13681 on 1 procs for 960 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.08709161 -410.087565351 -410.087565351 Force two-norm initial, final = 0.278126 8.3696e-12 Force max component initial, final = 0.23374 7.48552e-12 Final line search alpha, max atom move = 1 7.48552e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89585 | 0.89585 | 0.89585 | 0.0 | 78.80 Neigh | 0.09756 | 0.09756 | 0.09756 | 0.0 | 8.58 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 4.11 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.08 Other | | 0.0956 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382561 -410.125 -410.125 -92.505763 144.96762 -94.023716 -328.4612 -410.125 0 1382600 -410.12576 -410.12576 -42.175895 0.66277351 -77.922836 -49.267623 -410.12576 0 1382700 -410.12579 -410.12579 -3.1357577 -2.2920456 -5.2624046 -1.8528229 -410.12579 0 1382800 -410.12579 -410.12579 -1.4008854 0.4015827 -0.76801435 -3.8362246 -410.12579 0 1382900 -410.12579 -410.12579 -1.5558518 -0.12496433 -1.4539696 -3.0886215 -410.12579 0 1383000 -410.12579 -410.12579 -0.0017481453 -0.16968364 0.21773427 -0.053295066 -410.12579 0 1383100 -410.12579 -410.12579 -0.01360765 -0.016380851 0.028729301 -0.053171401 -410.12579 0 1383200 -410.12579 -410.12579 -0.056194187 -0.083760901 -0.032840576 -0.051981084 -410.12579 0 1383300 -410.12579 -410.12579 -0.00021358509 -0.00068772094 0.00040457514 -0.00035760946 -410.12579 0 1383400 -410.12579 -410.12579 -6.762567e-06 -2.0880989e-05 5.9917523e-06 -5.3984645e-06 -410.12579 0 1383500 -410.12579 -410.12579 1.211401e-09 3.1408139e-09 8.4255562e-09 -7.932167e-09 -410.12579 0 1383600 -410.12579 -410.12579 1.0166852e-09 7.869846e-10 1.3672455e-09 8.9582556e-10 -410.12579 0 1383623 -410.12579 -410.12579 -6.5739696e-10 -6.2222976e-10 -6.4457585e-10 -7.0538528e-10 -410.12579 0 Loop time of 0.814569 on 1 procs for 1062 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.125001542 -410.125794853 -410.125794853 Force two-norm initial, final = 0.337671 1.25106e-12 Force max component initial, final = 0.281221 6.03971e-13 Final line search alpha, max atom move = 1 6.03971e-13 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68836 | 0.68836 | 0.68836 | 0.0 | 84.51 Neigh | 0.018169 | 0.018169 | 0.018169 | 0.0 | 2.23 Comm | 0.024079 | 0.024079 | 0.024079 | 0.0 | 2.96 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.13 Other | | 0.08268 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383623 -410.17227 -410.17227 -167.72488 172.07105 -139.90025 -535.34544 -410.17227 0 1383700 -410.17367 -410.17367 -5.566746 -18.82821 -8.5238212 10.651794 -410.17367 0 1383800 -410.17369 -410.17369 -0.012587595 0.6089737 -0.44832502 -0.19841147 -410.17369 0 1383900 -410.17369 -410.17369 -0.47078491 -0.97273813 0.023157422 -0.46277404 -410.17369 0 1384000 -410.17369 -410.17369 -0.034882722 -0.041722604 -0.18100054 0.11807497 -410.17369 0 1384100 -410.17369 -410.17369 0.00061621686 0.00031805183 0.00064461593 0.00088598282 -410.17369 0 1384200 -410.17369 -410.17369 7.7579496e-06 1.2750801e-05 1.8120999e-05 -7.5979505e-06 -410.17369 0 1384300 -410.17369 -410.17369 -3.911923e-08 1.0910765e-08 -1.0575893e-07 -2.2509525e-08 -410.17369 0 1384400 -410.17369 -410.17369 -5.9460137e-09 1.1763962e-08 -1.5638135e-08 -1.3963868e-08 -410.17369 0 1384447 -410.17369 -410.17369 3.9845874e-09 2.131439e-09 6.4523188e-09 3.3700044e-09 -410.17369 0 Loop time of 0.71359 on 1 procs for 824 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.172268811 -410.173694791 -410.173694791 Force two-norm initial, final = 0.516899 7.63598e-12 Force max component initial, final = 0.45831 5.52335e-12 Final line search alpha, max atom move = 1 5.52335e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6031 | 0.6031 | 0.6031 | 0.0 | 84.52 Neigh | 0.011005 | 0.011005 | 0.011005 | 0.0 | 1.54 Comm | 0.020236 | 0.020236 | 0.020236 | 0.0 | 2.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.13 Other | | 0.0782 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384447 -410.22592 -410.22592 -162.2718 250.12873 -155.85815 -581.08599 -410.22592 0 1384500 -410.22761 -410.22761 4.3597415 -64.590286 38.322496 39.347015 -410.22761 0 1384600 -410.22765 -410.22765 -0.10682702 -0.025642229 -0.018840212 -0.27599862 -410.22765 0 1384700 -410.22765 -410.22765 0.29522153 0.15662599 0.037910324 0.69112828 -410.22765 0 1384800 -410.22765 -410.22765 0.087762776 0.10913535 -0.71687769 0.87103066 -410.22765 0 1384871 -410.22765 -410.22765 -0.015645419 -0.018001776 -0.016294322 -0.01264016 -410.22765 0 Loop time of 0.408746 on 1 procs for 424 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.225921252 -410.227649669 -410.227649669 Force two-norm initial, final = 0.579992 2.74581e-05 Force max component initial, final = 0.497393 1.54033e-05 Final line search alpha, max atom move = 1 1.54033e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33821 | 0.33821 | 0.33821 | 0.0 | 82.74 Neigh | 0.024946 | 0.024946 | 0.024946 | 0.0 | 6.10 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 2.89 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.11 Other | | 0.03328 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384871 -410.28249 -410.28249 -212.58658 243.58928 -177.19201 -704.15702 -410.28249 0 1384900 -410.28456 -410.28456 -4.2701378 -23.758699 -10.719464 21.667749 -410.28456 0 1385000 -410.28473 -410.28473 21.583448 12.886746 11.337865 40.525733 -410.28473 0 1385100 -410.28473 -410.28473 6.3005866 5.1435352 0.78370863 12.974516 -410.28473 0 1385200 -410.28473 -410.28473 0.21070603 0.060480996 0.38376582 0.18787127 -410.28473 0 1385300 -410.28473 -410.28473 0.011662997 0.0018490462 -0.0020217824 0.035161729 -410.28473 0 1385400 -410.28473 -410.28473 -4.8355296e-05 -0.00087793766 0.00036244983 0.00037042194 -410.28473 0 1385411 -410.28473 -410.28473 -0.0002564347 -0.00012029631 -0.00020428953 -0.00044471828 -410.28473 0 Loop time of 0.567543 on 1 procs for 540 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282492684 -410.284732152 -410.284732152 Force two-norm initial, final = 0.678007 4.59835e-07 Force max component initial, final = 0.602649 3.80669e-07 Final line search alpha, max atom move = 1 3.80669e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42743 | 0.42743 | 0.42743 | 0.0 | 75.31 Neigh | 0.037892 | 0.037892 | 0.037892 | 0.0 | 6.68 Comm | 0.015876 | 0.015876 | 0.015876 | 0.0 | 2.80 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.10 Other | | 0.08564 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385411 -410.33787 -410.33787 -205.36424 252.76634 -188.55049 -680.30856 -410.33787 0 1385500 -410.33996 -410.33996 -4.7743004 10.865582 -23.490285 -1.6981985 -410.33996 0 1385600 -410.33997 -410.33997 -2.2669796 -1.8612196 -1.8258108 -3.1139083 -410.33997 0 1385700 -410.33997 -410.33997 -0.0081044152 0.0081774317 0.047388679 -0.079879356 -410.33997 0 1385800 -410.33997 -410.33997 3.5492383e-05 3.5488797e-05 3.9079131e-05 3.1909222e-05 -410.33997 0 1385900 -410.33997 -410.33997 -2.0886167e-07 -1.1849069e-07 -1.9750225e-07 -3.1059207e-07 -410.33997 0 1385907 -410.33997 -410.33997 1.4305091e-08 7.9262617e-08 -6.2291885e-08 2.594454e-08 -410.33997 0 Loop time of 0.694958 on 1 procs for 496 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337872308 -410.339974433 -410.339974433 Force two-norm initial, final = 0.662987 9.44289e-11 Force max component initial, final = 0.582131 6.77934e-11 Final line search alpha, max atom move = 1 6.77934e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54644 | 0.54644 | 0.54644 | 0.0 | 78.63 Neigh | 0.029237 | 0.029237 | 0.029237 | 0.0 | 4.21 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 1.75 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.07 Other | | 0.1066 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385907 -410.3847 -410.3847 -133.71373 273.65701 -187.09393 -487.70426 -410.3847 0 1386000 -410.38596 -410.38596 -2.6091275 -7.6994076 -0.69627387 0.56829893 -410.38596 0 1386100 -410.38597 -410.38597 -1.46505 -3.9375358 -1.3055435 0.84792933 -410.38597 0 1386200 -410.38597 -410.38597 0.016781493 -0.12169439 0.28587207 -0.1138332 -410.38597 0 1386300 -410.38597 -410.38597 0.030662267 0.084382061 0.10559286 -0.097988125 -410.38597 0 1386400 -410.38597 -410.38597 0.00098322181 0.0013011358 0.0013270367 0.00032149291 -410.38597 0 1386500 -410.38597 -410.38597 0.00016818468 0.0017353349 -0.00040337607 -0.0008274048 -410.38597 0 1386592 -410.38597 -410.38597 2.7968307e-05 2.3182903e-05 2.1404944e-05 3.9317072e-05 -410.38597 0 Loop time of 0.873149 on 1 procs for 685 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384696524 -410.385971332 -410.385971332 Force two-norm initial, final = 0.522282 4.47589e-08 Force max component initial, final = 0.417249 3.36418e-08 Final line search alpha, max atom move = 1 3.36418e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64911 | 0.64911 | 0.64911 | 0.0 | 74.34 Neigh | 0.10492 | 0.10492 | 0.10492 | 0.0 | 12.02 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 2.22 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.08 Other | | 0.09887 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386592 -410.41554 -410.41554 -86.054925 240.42785 -176.62569 -321.96693 -410.41554 0 1386600 -410.41598 -410.41598 -32.749882 -22.843087 -10.255253 -65.151306 -410.41598 0 1386700 -410.41613 -410.41613 10.523449 15.101504 -6.0111708 22.480013 -410.41613 0 1386800 -410.41613 -410.41613 0.40268567 0.90776185 -0.29449501 0.59479016 -410.41613 0 1386900 -410.41613 -410.41613 0.54148416 0.64197695 0.16676912 0.81570641 -410.41613 0 1387000 -410.41613 -410.41613 -0.03146016 -0.010909787 -0.11119756 0.02772687 -410.41613 0 1387100 -410.41613 -410.41613 -0.16565688 -0.25513696 -0.16045436 -0.081379317 -410.41613 0 1387200 -410.41613 -410.41613 -0.00085448093 -0.00036272598 9.2878486e-05 -0.0022935953 -410.41613 0 1387294 -410.41613 -410.41613 0.0011196252 0.0015582901 0.0010383175 0.00076226804 -410.41613 0 Loop time of 0.70707 on 1 procs for 702 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415536499 -410.416134972 -410.416134972 Force two-norm initial, final = 0.386501 2.16317e-06 Force max component initial, final = 0.275424 1.33261e-06 Final line search alpha, max atom move = 1 1.33261e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58344 | 0.58344 | 0.58344 | 0.0 | 82.51 Neigh | 0.017667 | 0.017667 | 0.017667 | 0.0 | 2.50 Comm | 0.027081 | 0.027081 | 0.027081 | 0.0 | 3.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.10 Other | | 0.07804 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387294 -410.42511 -410.42511 18.759229 215.74624 -150.55349 -8.9150626 -410.42511 0 1387300 -410.42519 -410.42519 -14.960268 -23.978883 -24.153298 3.2513756 -410.42519 0 1387400 -410.42522 -410.42522 -1.2512803 7.5798925 -6.6929194 -4.6408141 -410.42522 0 1387500 -410.42523 -410.42523 -1.0438321 -2.3294541 -0.90717757 0.10513553 -410.42523 0 1387600 -410.42523 -410.42523 0.03994596 0.15670244 0.20377823 -0.24064279 -410.42523 0 1387700 -410.42523 -410.42523 -0.12824522 -0.13653988 -0.11066309 -0.13753269 -410.42523 0 1387800 -410.42523 -410.42523 -0.00046141503 -0.00025625175 -0.00034562339 -0.00078236993 -410.42523 0 1387900 -410.42523 -410.42523 -2.9257947e-05 -1.9440231e-05 -6.7814706e-05 -5.1890422e-07 -410.42523 0 1388000 -410.42523 -410.42523 -1.0566849e-07 -1.2886908e-07 -9.0596024e-08 -9.7540373e-08 -410.42523 0 1388100 -410.42523 -410.42523 -1.497613e-08 -1.8117594e-08 -2.8545406e-08 1.734609e-09 -410.42523 0 1388126 -410.42523 -410.42523 -7.5259364e-09 -1.2175802e-08 -7.0847756e-09 -3.3172322e-09 -410.42523 0 Loop time of 0.642988 on 1 procs for 832 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425105087 -410.425227572 -410.425227572 Force two-norm initial, final = 0.227968 1.24562e-11 Force max component initial, final = 0.184545 1.04133e-11 Final line search alpha, max atom move = 1 1.04133e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52784 | 0.52784 | 0.52784 | 0.0 | 82.09 Neigh | 0.013437 | 0.013437 | 0.013437 | 0.0 | 2.09 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 3.04 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.13 Other | | 0.08117 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388126 -410.41092 -410.41092 65.023456 149.58954 -109.97117 155.45199 -410.41092 0 1388200 -410.41109 -410.41109 -7.388376 -7.2748344 -1.5220331 -13.36826 -410.41109 0 1388300 -410.41109 -410.41109 0.65566033 0.86686479 0.84628212 0.25383407 -410.41109 0 1388400 -410.41109 -410.41109 0.11340702 0.14566124 0.092270688 0.10228913 -410.41109 0 1388500 -410.41109 -410.41109 0.5103273 -0.12003111 0.43546747 1.2155455 -410.41109 0 1388600 -410.41109 -410.41109 -0.090624154 -0.087657355 -0.094764083 -0.089451024 -410.41109 0 1388700 -410.41109 -410.41109 -4.8545672e-06 3.3348343e-05 2.9542158e-05 -7.7454202e-05 -410.41109 0 1388800 -410.41109 -410.41109 -1.9751108e-07 -1.850544e-07 -1.906655e-07 -2.1681334e-07 -410.41109 0 1388874 -410.41109 -410.41109 4.2756963e-10 -2.1684869e-09 2.4715914e-09 9.7960434e-10 -410.41109 0 Loop time of 0.475075 on 1 procs for 748 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410922374 -410.41109026 -410.41109026 Force two-norm initial, final = 0.212889 5.55376e-12 Force max component initial, final = 0.132972 2.11451e-12 Final line search alpha, max atom move = 1 2.11451e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40009 | 0.40009 | 0.40009 | 0.0 | 84.22 Neigh | 0.0075636 | 0.0075636 | 0.0075636 | 0.0 | 1.59 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 3.38 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.14 Other | | 0.05057 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388874 -410.37339 -410.37339 85.735492 28.694306 -87.219066 315.73124 -410.37339 0 1388900 -410.3741 -410.3741 -3.9251818 -9.4914787 -2.220221 -0.063845591 -410.3741 0 1389000 -410.37415 -410.37415 -8.9083071 -0.63999318 -29.695799 3.6108707 -410.37415 0 1389100 -410.37415 -410.37415 -0.47838084 -0.41230459 2.2329735 -3.2558114 -410.37415 0 1389200 -410.37415 -410.37415 -0.2677185 -0.1216325 -0.26577856 -0.41574443 -410.37415 0 1389300 -410.37415 -410.37415 0.0015416217 0.00096770914 0.0011140265 0.0025431295 -410.37415 0 1389400 -410.37415 -410.37415 -2.4776832e-06 -9.6289892e-06 5.5269949e-06 -3.3310553e-06 -410.37415 0 1389458 -410.37415 -410.37415 8.5235108e-07 4.8922951e-07 9.6924514e-07 1.0985786e-06 -410.37415 0 Loop time of 0.429961 on 1 procs for 584 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373387279 -410.374150905 -410.374150905 Force two-norm initial, final = 0.303956 1.32932e-09 Force max component initial, final = 0.270087 9.39685e-10 Final line search alpha, max atom move = 1 9.39685e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35965 | 0.35965 | 0.35965 | 0.0 | 83.65 Neigh | 0.013659 | 0.013659 | 0.013659 | 0.0 | 3.18 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 3.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.13 Other | | 0.04218 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389458 -410.31407 -410.31407 220.08793 -55.382187 45.508139 670.13785 -410.31407 0 1389500 -410.31626 -410.31626 -22.982925 0.011453664 -4.4805517 -64.479677 -410.31626 0 1389600 -410.31632 -410.31632 -0.998743 1.5883137 -0.3402572 -4.2442855 -410.31632 0 1389700 -410.31632 -410.31632 0.49706807 1.0091866 0.41073744 0.071280158 -410.31632 0 1389800 -410.31632 -410.31632 0.15458943 0.041942499 0.26441932 0.15740648 -410.31632 0 1389900 -410.31632 -410.31632 0.016890865 0.05636521 0.19779045 -0.20348306 -410.31632 0 1390000 -410.31632 -410.31632 -0.0069115836 -0.018304213 -0.11357893 0.11114839 -410.31632 0 1390100 -410.31632 -410.31632 0.0002133016 4.9252063e-05 0.021479083 -0.02088843 -410.31632 0 1390200 -410.31632 -410.31632 -0.0061003535 0.01449492 -0.028873087 -0.0039228934 -410.31632 0 1390235 -410.31632 -410.31632 9.4639254e-05 0.00010613853 0.00011451835 6.3260884e-05 -410.31632 0 Loop time of 0.567799 on 1 procs for 777 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314071158 -410.316321447 -410.316321447 Force two-norm initial, final = 0.607476 2.20191e-07 Force max component initial, final = 0.5733 9.79843e-08 Final line search alpha, max atom move = 1 9.79843e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46182 | 0.46182 | 0.46182 | 0.0 | 81.33 Neigh | 0.037781 | 0.037781 | 0.037781 | 0.0 | 6.65 Comm | 0.017032 | 0.017032 | 0.017032 | 0.0 | 3.00 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.13 Other | | 0.05031 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390235 -410.2394 -410.2394 230.50839 -132.01906 -16.354916 839.89915 -410.2394 0 1390300 -410.24271 -410.24271 14.02833 45.574478 4.0187623 -7.5082519 -410.24271 0 1390400 -410.24277 -410.24277 3.6118758 -0.76491191 2.5213513 9.079188 -410.24277 0 1390500 -410.24277 -410.24277 1.6759593 1.0749447 2.0078096 1.9451237 -410.24277 0 1390600 -410.24277 -410.24277 1.0259108 0.72191022 1.0293796 1.3264427 -410.24277 0 1390700 -410.24277 -410.24277 0.0054392684 0.0078382871 0.037009988 -0.02853047 -410.24277 0 1390800 -410.24277 -410.24277 -0.015097052 -0.0054024605 -0.018640371 -0.021248324 -410.24277 0 1390900 -410.24277 -410.24277 -0.014319778 -0.029852856 -0.017857784 0.0047513063 -410.24277 0 1391000 -410.24277 -410.24277 -3.7009786e-06 -2.66727e-06 -9.9044789e-06 1.4688131e-06 -410.24277 0 1391100 -410.24277 -410.24277 1.2134537e-08 -2.6010929e-08 5.611135e-10 6.1853427e-08 -410.24277 0 1391200 -410.24277 -410.24277 -8.4958747e-09 -7.1437195e-09 -1.4981378e-08 -3.362527e-09 -410.24277 0 1391300 -410.24277 -410.24277 1.9038116e-09 1.5869699e-09 -3.0248481e-10 4.4269496e-09 -410.24277 0 1391329 -410.24277 -410.24277 1.9697405e-10 1.2220201e-09 -7.7601579e-11 -5.5349642e-10 -410.24277 0 Loop time of 0.770817 on 1 procs for 1094 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239396373 -410.242773548 -410.242773548 Force two-norm initial, final = 0.764577 1.77198e-12 Force max component initial, final = 0.718656 1.04603e-12 Final line search alpha, max atom move = 1 1.04603e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64715 | 0.64715 | 0.64715 | 0.0 | 83.96 Neigh | 0.027314 | 0.027314 | 0.027314 | 0.0 | 3.54 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 3.14 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.13 Other | | 0.07099 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391329 -410.15571 -410.15571 264.6183 -182.90139 13.515938 963.24035 -410.15571 0 1391400 -410.15993 -410.15993 7.0464785 14.600241 -0.91397094 7.4531654 -410.15993 0 1391500 -410.16 -410.16 1.8437029 2.1761843 2.3211772 1.033747 -410.16 0 1391600 -410.16 -410.16 -0.33728651 0.73100965 -1.0950679 -0.64780124 -410.16 0 1391700 -410.16 -410.16 -0.0016748481 0.0088154929 0.14750399 -0.16134403 -410.16 0 1391800 -410.16 -410.16 -6.7548386e-05 0.00058367636 0.00015221714 -0.00093853866 -410.16 0 1391900 -410.16 -410.16 -7.328518e-06 -1.3607429e-05 -2.3436324e-05 1.5058199e-05 -410.16 0 1392000 -410.16 -410.16 -9.7891684e-08 1.6205278e-07 -1.1556693e-07 -3.4016091e-07 -410.16 0 1392098 -410.16 -410.16 3.7615349e-09 -3.0556124e-08 -1.1868077e-08 5.3708805e-08 -410.16 0 Loop time of 0.538977 on 1 procs for 769 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155709257 -410.159997846 -410.159997846 Force two-norm initial, final = 0.880115 7.31869e-11 Force max component initial, final = 0.82435 4.59549e-11 Final line search alpha, max atom move = 1 4.59549e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45634 | 0.45634 | 0.45634 | 0.0 | 84.67 Neigh | 0.017791 | 0.017791 | 0.017791 | 0.0 | 3.30 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 3.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.13 Other | | 0.04762 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392098 -410.06973 -410.06973 278.79476 -211.97682 34.68032 1013.6808 -410.06973 0 1392100 -410.07008 -410.07008 26.745132 103.19412 107.68862 -130.64734 -410.07008 0 1392200 -410.07433 -410.07433 16.46427 14.069198 15.977918 19.345695 -410.07433 0 1392300 -410.07435 -410.07435 0.79638259 0.27793176 1.678176 0.43303997 -410.07435 0 1392400 -410.07435 -410.07435 0.10075245 -0.026708859 -0.7636602 1.0926264 -410.07435 0 1392500 -410.07435 -410.07435 -0.0096066179 -0.099177014 -0.053569274 0.12392643 -410.07435 0 1392600 -410.07435 -410.07435 0.0015723025 0.0034493122 0.0027620318 -0.0014944364 -410.07435 0 1392688 -410.07435 -410.07435 -8.1820552e-05 -0.00011856627 -9.8142899e-05 -2.8752489e-05 -410.07435 0 Loop time of 0.433674 on 1 procs for 590 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.069731775 -410.074350341 -410.074350341 Force two-norm initial, final = 0.92878 1.34806e-07 Force max component initial, final = 0.867714 1.01543e-07 Final line search alpha, max atom move = 1 1.01543e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36053 | 0.36053 | 0.36053 | 0.0 | 83.13 Neigh | 0.01861 | 0.01861 | 0.01861 | 0.0 | 4.29 Comm | 0.013673 | 0.013673 | 0.013673 | 0.0 | 3.15 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.14 Other | | 0.04016 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392688 -409.98736 -409.98736 229.32702 -265.71214 -17.282556 970.97575 -409.98736 0 1392700 -409.99081 -409.99081 -0.83642313 -23.374125 -5.2646299 26.129486 -409.99081 0 1392800 -409.9915 -409.9915 -7.0527916 21.034064 -13.265271 -28.927167 -409.9915 0 1392900 -409.9915 -409.9915 -0.10829769 -0.87233993 0.86402185 -0.31657499 -409.9915 0 1393000 -409.9915 -409.9915 -1.045556 -0.59738269 -1.8213479 -0.71793747 -409.9915 0 1393100 -409.9915 -409.9915 -0.13951598 -0.10473689 -0.16079232 -0.15301874 -409.9915 0 1393200 -409.9915 -409.9915 0.0017067754 0.0072469663 -0.0014336051 -0.00069303496 -409.9915 0 1393300 -409.9915 -409.9915 0.0010647191 0.0041253626 -0.0018723981 0.00094119285 -409.9915 0 1393330 -409.9915 -409.9915 -0.00052580527 -0.0016019622 0.00026592014 -0.00024137378 -409.9915 0 Loop time of 0.452422 on 1 procs for 642 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.987363254 -409.991503527 -409.991503527 Force two-norm initial, final = 0.900524 2.26596e-06 Force max component initial, final = 0.831365 1.37224e-06 Final line search alpha, max atom move = 1 1.37224e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33943 | 0.33943 | 0.33943 | 0.0 | 75.03 Neigh | 0.054163 | 0.054163 | 0.054163 | 0.0 | 11.97 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 3.39 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.13 Other | | 0.04281 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393330 -409.91229 -409.91229 280.37469 -168.99576 62.104788 948.01504 -409.91229 0 1393400 -409.91619 -409.91619 -23.931002 -24.061356 -19.786851 -27.944799 -409.91619 0 1393500 -409.91625 -409.91625 3.5153378 4.0567755 2.557268 3.9319701 -409.91625 0 1393600 -409.91625 -409.91625 -0.31850086 -0.30576177 -0.085578782 -0.56416203 -409.91625 0 1393700 -409.91625 -409.91625 0.012286822 -0.049310539 -0.015274157 0.10144516 -409.91625 0 1393800 -409.91625 -409.91625 -0.00015211878 -7.6867871e-05 -0.00010309153 -0.00027639695 -409.91625 0 1393900 -409.91625 -409.91625 -1.6348449e-06 -3.1245096e-07 -1.6732164e-06 -2.9188674e-06 -409.91625 0 1393948 -409.91625 -409.91625 -7.3878619e-08 6.1481943e-07 -7.0410311e-07 -1.3235217e-07 -409.91625 0 Loop time of 0.39671 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912292257 -409.916246484 -409.916246484 Force two-norm initial, final = 0.863742 8.24103e-10 Force max component initial, final = 0.81188 6.03135e-10 Final line search alpha, max atom move = 1 6.03135e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31982 | 0.31982 | 0.31982 | 0.0 | 80.62 Neigh | 0.022341 | 0.022341 | 0.022341 | 0.0 | 5.63 Comm | 0.014083 | 0.014083 | 0.014083 | 0.0 | 3.55 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.15 Other | | 0.03977 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393948 -409.84834 -409.84834 268.11969 -193.425 67.00023 930.78385 -409.84834 0 1394000 -409.8515 -409.8515 6.768663 12.25561 -6.0527061 14.103086 -409.8515 0 1394100 -409.85162 -409.85162 -0.46341071 -0.56107785 -2.2287631 1.3996089 -409.85162 0 1394200 -409.85162 -409.85162 -0.15103482 -0.30332116 -0.14703235 -0.0027509397 -409.85162 0 1394300 -409.85162 -409.85162 0.0085518876 0.0064927725 -0.022023903 0.041186793 -409.85162 0 1394303 -409.85162 -409.85162 0.004361997 -0.0011280624 0.0062326926 0.0079813609 -409.85162 0 Loop time of 0.388015 on 1 procs for 355 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.848335739 -409.851624528 -409.851624528 Force two-norm initial, final = 0.846224 4.97847e-05 Force max component initial, final = 0.797342 9.81531e-06 Final line search alpha, max atom move = 1 9.81531e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29016 | 0.29016 | 0.29016 | 0.0 | 74.78 Neigh | 0.027366 | 0.027366 | 0.027366 | 0.0 | 7.05 Comm | 0.022138 | 0.022138 | 0.022138 | 0.0 | 5.71 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.09 Other | | 0.04794 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394303 -409.79606 -409.79606 230.81076 -158.60116 61.556272 789.47719 -409.79606 0 1394400 -409.79844 -409.79844 17.944199 16.315545 28.736273 8.7807797 -409.79844 0 1394500 -409.79844 -409.79844 3.9358849 0.39766426 3.9145024 7.4954881 -409.79844 0 1394600 -409.79844 -409.79844 2.3722808 2.0288409 4.9052158 0.18278585 -409.79844 0 1394700 -409.79844 -409.79844 0.17910117 -0.50309339 1.3092297 -0.26883282 -409.79844 0 1394800 -409.79844 -409.79844 0.007956366 -0.0040069973 0.0058953285 0.021980767 -409.79844 0 1394900 -409.79844 -409.79844 -1.5615576e-05 -6.4183371e-06 -6.7104465e-05 2.6676075e-05 -409.79844 0 1394959 -409.79844 -409.79844 1.8099504e-08 -6.4457412e-07 -2.5231252e-07 9.5118515e-07 -409.79844 0 Loop time of 0.438915 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.796061782 -409.798444725 -409.798444725 Force two-norm initial, final = 0.716573 1.47832e-09 Force max component initial, final = 0.676464 8.1494e-10 Final line search alpha, max atom move = 1 8.1494e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35405 | 0.35405 | 0.35405 | 0.0 | 80.67 Neigh | 0.022373 | 0.022373 | 0.022373 | 0.0 | 5.10 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 3.59 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.14 Other | | 0.04601 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394959 -409.75571 -409.75571 142.56557 -124.57876 28.573652 523.70181 -409.75571 0 1395000 -409.75686 -409.75686 12.195717 24.668105 5.1835413 6.7355046 -409.75686 0 1395100 -409.75691 -409.75691 3.4260883 4.1166809 2.8602356 3.3013483 -409.75691 0 1395200 -409.75691 -409.75691 -0.28094364 -0.25566179 -0.34565275 -0.24151636 -409.75691 0 1395300 -409.75691 -409.75691 -2.7883201e-05 0.0009787343 -0.00063635236 -0.00042603154 -409.75691 0 1395354 -409.75691 -409.75691 8.927818e-07 3.5252201e-05 4.9681362e-05 -8.2255218e-05 -409.75691 0 Loop time of 0.278968 on 1 procs for 395 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755713911 -409.756908069 -409.756908069 Force two-norm initial, final = 0.481755 8.80074e-08 Force max component initial, final = 0.448835 7.04914e-08 Final line search alpha, max atom move = 1 7.04914e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22423 | 0.22423 | 0.22423 | 0.0 | 80.38 Neigh | 0.015247 | 0.015247 | 0.015247 | 0.0 | 5.47 Comm | 0.0099938 | 0.0099938 | 0.0099938 | 0.0 | 3.58 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.04 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.14 Other | | 0.029 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395354 -409.72703 -409.72703 100.89662 -82.100761 19.76735 365.02326 -409.72703 0 1395400 -409.7276 -409.7276 11.481032 23.459533 -1.1768078 12.160372 -409.7276 0 1395500 -409.72762 -409.72762 0.54577346 0.41290236 0.61074112 0.6136769 -409.72762 0 1395600 -409.72762 -409.72762 0.087617343 0.34866209 0.074961185 -0.16077125 -409.72762 0 1395700 -409.72762 -409.72762 0.13909085 0.091294919 0.066428767 0.25954886 -409.72762 0 1395798 -409.72762 -409.72762 -0.00021193911 0.00035215824 -0.0004114685 -0.00057650708 -409.72762 0 Loop time of 0.418169 on 1 procs for 444 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727029884 -409.727617607 -409.727617607 Force two-norm initial, final = 0.33496 1.56491e-06 Force max component initial, final = 0.312887 4.94143e-07 Final line search alpha, max atom move = 1 4.94143e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36241 | 0.36241 | 0.36241 | 0.0 | 86.67 Neigh | 0.012568 | 0.012568 | 0.012568 | 0.0 | 3.01 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 2.50 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.11 Other | | 0.03221 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395798 -409.71114 -409.71114 74.970051 1.8299345 10.558998 212.52122 -409.71114 0 1395800 -409.71115 -409.71115 -0.98877642 15.67669 15.085847 -33.728867 -409.71115 0 1395900 -409.71134 -409.71134 3.357615 -0.94945978 5.9525862 5.0697185 -409.71134 0 1396000 -409.71134 -409.71134 4.8886776 6.8465829 2.3665001 5.4529499 -409.71134 0 1396100 -409.71134 -409.71134 -0.043822599 -0.0097358861 -0.15352722 0.031795306 -409.71134 0 1396200 -409.71134 -409.71134 6.6139981e-05 0.0013792484 -0.0016014352 0.00042060676 -409.71134 0 1396300 -409.71134 -409.71134 -1.1642269e-07 -2.1120976e-07 1.5814649e-07 -2.9620478e-07 -409.71134 0 1396400 -409.71134 -409.71134 1.8944707e-08 9.5580183e-08 -2.353884e-08 -1.5207223e-08 -409.71134 0 1396433 -409.71134 -409.71134 -6.057181e-09 -6.7211788e-09 3.3127316e-10 -1.1781637e-08 -409.71134 0 Loop time of 0.398425 on 1 procs for 635 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.71113726 -409.711338933 -409.711338933 Force two-norm initial, final = 0.190682 1.42724e-11 Force max component initial, final = 0.182186 1.00999e-11 Final line search alpha, max atom move = 1 1.00999e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33284 | 0.33284 | 0.33284 | 0.0 | 83.54 Neigh | 0.0095479 | 0.0095479 | 0.0095479 | 0.0 | 2.40 Comm | 0.013478 | 0.013478 | 0.013478 | 0.0 | 3.38 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.15 Other | | 0.04185 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396433 -409.70885 -409.70885 33.829096 51.601712 0.9006568 48.984919 -409.70885 0 1396500 -409.70888 -409.70888 2.049155 2.6638252 2.061259 1.4223809 -409.70888 0 1396600 -409.70888 -409.70888 -0.082548166 -0.15305877 -0.13251932 0.037933588 -409.70888 0 1396700 -409.70888 -409.70888 -0.12971377 -0.26566088 -0.28499983 0.16151939 -409.70888 0 1396744 -409.70888 -409.70888 -0.080686177 -0.079178881 -0.10251773 -0.060361915 -409.70888 0 Loop time of 0.205297 on 1 procs for 311 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.708851175 -409.708879873 -409.708879873 Force two-norm initial, final = 0.0644042 0.000180755 Force max component initial, final = 0.0442395 8.78949e-05 Final line search alpha, max atom move = 1 8.78949e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1715 | 0.1715 | 0.1715 | 0.0 | 83.54 Neigh | 0.0043969 | 0.0043969 | 0.0043969 | 0.0 | 2.14 Comm | 0.0069978 | 0.0069978 | 0.0069978 | 0.0 | 3.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.14 Other | | 0.02207 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396744 -409.71941 -409.71941 -83.971983 -76.971125 -11.317555 -163.62727 -409.71941 0 1396800 -409.71954 -409.71954 -2.425827 -8.0393554 -3.0007917 3.7626661 -409.71954 0 1396900 -409.71954 -409.71954 0.078378464 -0.10979191 -0.010963889 0.35589119 -409.71954 0 1397000 -409.71954 -409.71954 0.0054269571 0.0070475583 -0.0046665551 0.013899868 -409.71954 0 1397100 -409.71954 -409.71954 -0.00056783544 -0.00041170266 -1.2314905e-06 -0.0012905722 -409.71954 0 1397173 -409.71954 -409.71954 -6.1917035e-08 9.6139621e-07 -3.3691641e-07 -8.1023091e-07 -409.71954 0 Loop time of 0.464677 on 1 procs for 429 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.719413451 -409.719541598 -409.719541598 Force two-norm initial, final = 0.16123 1.48519e-09 Force max component initial, final = 0.140286 8.24226e-10 Final line search alpha, max atom move = 1 8.24226e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39932 | 0.39932 | 0.39932 | 0.0 | 85.93 Neigh | 0.0075719 | 0.0075719 | 0.0075719 | 0.0 | 1.63 Comm | 0.0099652 | 0.0099652 | 0.0099652 | 0.0 | 2.14 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.04734 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397173 -409.74354 -409.74354 -77.808525 75.779953 -19.076356 -290.12917 -409.74354 0 1397200 -409.7439 -409.7439 -17.923572 -20.820776 -21.999432 -10.950507 -409.7439 0 1397300 -409.74392 -409.74392 -5.708937 -8.243841 -4.3856624 -4.4973076 -409.74392 0 1397400 -409.74393 -409.74393 -2.5964675 3.3568961 -4.1689559 -6.9773428 -409.74393 0 1397500 -409.74393 -409.74393 -0.05374999 -0.080015904 -0.07114009 -0.010093977 -409.74393 0 1397600 -409.74393 -409.74393 -0.00071621229 0.019763072 -0.021624436 -0.00028727295 -409.74393 0 1397649 -409.74393 -409.74393 0.001548856 0.0023403529 0.00074824147 0.0015579735 -409.74393 0 Loop time of 0.307341 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743542448 -409.743929808 -409.743929808 Force two-norm initial, final = 0.268343 2.55397e-06 Force max component initial, final = 0.248723 2.00607e-06 Final line search alpha, max atom move = 1 2.00607e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24791 | 0.24791 | 0.24791 | 0.0 | 80.66 Neigh | 0.015368 | 0.015368 | 0.015368 | 0.0 | 5.00 Comm | 0.01146 | 0.01146 | 0.01146 | 0.0 | 3.73 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.14 Other | | 0.03209 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397649 -409.77979 -409.77979 -121.23617 106.79942 -27.899148 -442.60877 -409.77979 0 1397700 -409.78066 -409.78066 -10.944012 -16.155737 -12.176478 -4.4998219 -409.78066 0 1397800 -409.78069 -409.78069 0.042293577 0.3828515 -0.38251236 0.1265416 -409.78069 0 1397900 -409.78069 -409.78069 -0.2572026 -0.49257053 -0.39841872 0.11938145 -409.78069 0 1398000 -409.78069 -409.78069 0.0012425445 0.012151123 -0.0028079464 -0.0056155433 -409.78069 0 1398020 -409.78069 -409.78069 -0.015088129 -0.021917131 -0.020186655 -0.0031606014 -409.78069 0 Loop time of 0.369826 on 1 procs for 371 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.779790687 -409.780690906 -409.780690906 Force two-norm initial, final = 0.407388 2.58931e-05 Force max component initial, final = 0.379409 1.87836e-05 Final line search alpha, max atom move = 1 1.87836e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29687 | 0.29687 | 0.29687 | 0.0 | 80.27 Neigh | 0.016712 | 0.016712 | 0.016712 | 0.0 | 4.52 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 4.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.09 Other | | 0.04027 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398020 -409.82774 -409.82774 -157.73379 142.53175 -34.929153 -580.80396 -409.82774 0 1398100 -409.82928 -409.82928 -10.381716 -15.236168 -2.002175 -13.906806 -409.82928 0 1398200 -409.82931 -409.82931 -0.58923321 -1.0000101 -0.43242326 -0.33526629 -409.82931 0 1398300 -409.82931 -409.82931 -1.177107 -2.4176499 0.50017698 -1.6138479 -409.82931 0 1398400 -409.82931 -409.82931 -0.012892662 -0.060735373 0.090204118 -0.06814673 -409.82931 0 1398500 -409.82931 -409.82931 -0.017253127 -0.019132151 -0.011649108 -0.020978121 -409.82931 0 1398573 -409.82931 -409.82931 0.00085288618 0.0043151208 0.0016024214 -0.0033588836 -409.82931 0 Loop time of 0.377526 on 1 procs for 553 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.827738515 -409.829309011 -409.829309011 Force two-norm initial, final = 0.535055 4.90311e-06 Force max component initial, final = 0.497806 3.69742e-06 Final line search alpha, max atom move = 1 3.69742e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29762 | 0.29762 | 0.29762 | 0.0 | 78.83 Neigh | 0.026668 | 0.026668 | 0.026668 | 0.0 | 7.06 Comm | 0.013369 | 0.013369 | 0.013369 | 0.0 | 3.54 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.14 Other | | 0.03926 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398573 -409.88651 -409.88651 -189.6993 172.6839 -39.455067 -702.32674 -409.88651 0 1398600 -409.88871 -409.88871 5.1402841 13.569584 -14.216945 16.068214 -409.88871 0 1398700 -409.88885 -409.88885 -0.67288282 -5.2751664 -0.56380254 3.8203205 -409.88885 0 1398800 -409.88885 -409.88885 -1.9793023 -1.8856156 -1.2388844 -2.8134068 -409.88885 0 1398900 -409.88885 -409.88885 0.00392152 0.00068157357 0.0058795946 0.0052033918 -409.88885 0 1399000 -409.88885 -409.88885 -0.00056128663 -0.00058094451 -0.00050951456 -0.00059340082 -409.88885 0 1399100 -409.88885 -409.88885 -1.7818495e-07 1.3414594e-07 -9.7675007e-08 -5.7102577e-07 -409.88885 0 1399200 -409.88885 -409.88885 -1.3819474e-08 -1.6067809e-08 -2.2433447e-08 -2.9571658e-09 -409.88885 0 1399262 -409.88885 -409.88885 -7.8296235e-10 -2.6236479e-09 2.7209229e-09 -2.4461621e-09 -409.88885 0 Loop time of 0.477785 on 1 procs for 689 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886513196 -409.888849945 -409.888849945 Force two-norm initial, final = 0.647179 4.32475e-12 Force max component initial, final = 0.60186 2.33132e-12 Final line search alpha, max atom move = 1 2.33132e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39073 | 0.39073 | 0.39073 | 0.0 | 81.78 Neigh | 0.021342 | 0.021342 | 0.021342 | 0.0 | 4.47 Comm | 0.016131 | 0.016131 | 0.016131 | 0.0 | 3.38 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.14 Other | | 0.04879 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399262 -409.95502 -409.95502 -239.30461 151.86637 -53.640877 -816.13933 -409.95502 0 1399300 -409.95806 -409.95806 9.1011342 30.345812 21.578438 -24.620847 -409.95806 0 1399400 -409.95824 -409.95824 1.8708578 1.2300561 23.826879 -19.444362 -409.95824 0 1399500 -409.95826 -409.95826 -0.55364318 -0.54913893 -1.3717047 0.25991406 -409.95826 0 1399600 -409.95826 -409.95826 -0.98106729 -1.0615746 -0.19615545 -1.6854718 -409.95826 0 1399638 -409.95826 -409.95826 0.00054479493 0.0024123146 0.0029280138 -0.0037059436 -409.95826 0 Loop time of 0.267675 on 1 procs for 376 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.95502262 -409.958259542 -409.958259542 Force two-norm initial, final = 0.744469 1.77344e-05 Force max component initial, final = 0.69925 4.43897e-06 Final line search alpha, max atom move = 1 4.43897e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1994 | 0.1994 | 0.1994 | 0.0 | 74.49 Neigh | 0.031436 | 0.031436 | 0.031436 | 0.0 | 11.74 Comm | 0.01031 | 0.01031 | 0.01031 | 0.0 | 3.85 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.13 Other | | 0.0261 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399638 -410.03415 -410.03415 -224.75435 199.3024 6.7941466 -880.35959 -410.03415 0 1399700 -410.03794 -410.03794 7.1962776 11.018564 4.1877598 6.3825092 -410.03794 0 1399800 -410.03804 -410.03804 5.2920117 6.5551631 5.3488464 3.9720255 -410.03804 0 1399900 -410.03805 -410.03805 -0.87153824 -0.62805693 -1.0471866 -0.93937118 -410.03805 0 1400000 -410.03805 -410.03805 0.34715779 0.66859526 0.19883115 0.17404695 -410.03805 0 1400100 -410.03805 -410.03805 0.020577201 -0.0047687006 -0.019755517 0.086255822 -410.03805 0 1400200 -410.03805 -410.03805 0.0013178946 0.0043986344 -0.0038742029 0.0034292523 -410.03805 0 1400300 -410.03805 -410.03805 0.00039626177 0.00043970922 0.00031134195 0.00043773414 -410.03805 0 1400318 -410.03805 -410.03805 0.00038836863 0.00019652246 0.00065085862 0.00031772482 -410.03805 0 Loop time of 0.467163 on 1 procs for 680 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034148686 -410.038048324 -410.038048324 Force two-norm initial, final = 0.807155 6.6576e-07 Force max component initial, final = 0.754062 5.57331e-07 Final line search alpha, max atom move = 1 5.57331e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36367 | 0.36367 | 0.36367 | 0.0 | 77.85 Neigh | 0.024686 | 0.024686 | 0.024686 | 0.0 | 5.28 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.34 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.14 Other | | 0.0624 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400318 -410.12004 -410.12004 -228.70199 224.41494 -3.5724512 -906.94845 -410.12004 0 1400400 -410.12411 -410.12411 -16.468616 -46.515246 5.5708919 -8.4614944 -410.12411 0 1400500 -410.12417 -410.12417 0.86259078 1.9245704 -3.0584182 3.7216201 -410.12417 0 1400600 -410.12417 -410.12417 0.068903165 1.0059051 -0.14606628 -0.65312934 -410.12417 0 1400700 -410.12417 -410.12417 0.67689711 1.1959288 0.39078799 0.44397453 -410.12417 0 1400800 -410.12417 -410.12417 0.062548013 -0.13894216 0.51428978 -0.18770358 -410.12417 0 1400900 -410.12417 -410.12417 0.011559964 -0.042134473 0.04896114 0.027853225 -410.12417 0 1401000 -410.12417 -410.12417 0.01318607 0.045438057 -0.015938448 0.010058601 -410.12417 0 1401100 -410.12417 -410.12417 5.0040864e-05 4.5326973e-05 6.9551611e-05 3.5244008e-05 -410.12417 0 1401126 -410.12417 -410.12417 2.4978447e-09 9.7234495e-09 -1.5544043e-07 1.5321051e-07 -410.12417 0 Loop time of 0.727281 on 1 procs for 808 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.120040249 -410.124174924 -410.124174924 Force two-norm initial, final = 0.836439 5.29994e-10 Force max component initial, final = 0.776609 1.33076e-10 Final line search alpha, max atom move = 1 1.33076e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56989 | 0.56989 | 0.56989 | 0.0 | 78.36 Neigh | 0.076995 | 0.076995 | 0.076995 | 0.0 | 10.59 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 2.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.11 Other | | 0.0592 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401126 -410.20568 -410.20568 -255.62643 175.52746 -22.430352 -919.9764 -410.20568 0 1401200 -410.2099 -410.2099 -12.933796 -6.7047679 -3.0203476 -29.076271 -410.2099 0 1401300 -410.20994 -410.20994 -0.029232935 0.01996991 0.49167463 -0.59934334 -410.20994 0 1401400 -410.20994 -410.20994 0.44281368 0.93914274 0.77240137 -0.38310306 -410.20994 0 1401500 -410.20994 -410.20994 0.40944772 -0.89662233 -0.18249215 2.3074576 -410.20994 0 1401600 -410.20994 -410.20994 0.31890189 0.1520829 0.38219305 0.42242971 -410.20994 0 1401700 -410.20994 -410.20994 0.065398773 -0.061894156 0.15067204 0.10741844 -410.20994 0 1401800 -410.20994 -410.20994 0.071576012 0.07371562 0.056363859 0.084648556 -410.20994 0 1401900 -410.20994 -410.20994 -0.0028811219 -0.0036547416 0.00063495664 -0.0056235808 -410.20994 0 1402000 -410.20994 -410.20994 8.5720588e-06 1.0290821e-05 5.6818851e-06 9.7434702e-06 -410.20994 0 1402100 -410.20994 -410.20994 -3.5471418e-09 -5.8224821e-10 1.2969822e-08 -2.3029e-08 -410.20994 0 1402164 -410.20994 -410.20994 2.4062362e-09 3.1553592e-09 2.8026036e-09 1.260746e-09 -410.20994 0 Loop time of 0.884561 on 1 procs for 1038 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205675721 -410.209937752 -410.209937752 Force two-norm initial, final = 0.839236 6.06528e-12 Force max component initial, final = 0.787584 2.69997e-12 Final line search alpha, max atom move = 1 2.69997e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71349 | 0.71349 | 0.71349 | 0.0 | 80.66 Neigh | 0.025024 | 0.025024 | 0.025024 | 0.0 | 2.83 Comm | 0.059318 | 0.059318 | 0.059318 | 0.0 | 6.71 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.13 Other | | 0.08542 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402164 -410.2857 -410.2857 -221.08484 148.05417 2.3121282 -813.62083 -410.2857 0 1402200 -410.28918 -410.28918 30.185972 -46.683586 134.37554 2.8659647 -410.28918 0 1402300 -410.28935 -410.28935 14.154058 18.208466 12.139712 12.113995 -410.28935 0 1402400 -410.28935 -410.28935 2.1667799 2.8011829 0.094953924 3.604203 -410.28935 0 1402500 -410.28935 -410.28935 1.8534945 1.6480286 0.75184939 3.1606056 -410.28935 0 1402600 -410.28935 -410.28935 0.36550539 0.83591151 0.064553272 0.19605139 -410.28935 0 1402700 -410.28935 -410.28935 0.095311703 0.1021648 -0.12867837 0.31244868 -410.28935 0 1402800 -410.28935 -410.28935 0.18236134 0.009367182 0.2952251 0.24249174 -410.28935 0 1402900 -410.28935 -410.28935 0.074550863 0.093455258 0.073818927 0.056378404 -410.28935 0 1403000 -410.28935 -410.28935 3.165017e-05 9.1021706e-06 3.1724902e-05 5.4123437e-05 -410.28935 0 1403100 -410.28935 -410.28935 3.2018262e-07 8.9520414e-08 9.0358208e-07 -3.2554626e-08 -410.28935 0 1403200 -410.28935 -410.28935 -5.3294328e-09 -4.505792e-09 -1.4773361e-09 -1.000517e-08 -410.28935 0 1403208 -410.28935 -410.28935 1.5623197e-09 2.0520931e-09 1.4952651e-09 1.1396008e-09 -410.28935 0 Loop time of 0.917043 on 1 procs for 1044 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285697424 -410.289352636 -410.289352636 Force two-norm initial, final = 0.743422 2.87022e-12 Force max component initial, final = 0.696366 1.75559e-12 Final line search alpha, max atom move = 1 1.75559e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74894 | 0.74894 | 0.74894 | 0.0 | 81.67 Neigh | 0.026912 | 0.026912 | 0.026912 | 0.0 | 2.93 Comm | 0.0358 | 0.0358 | 0.0358 | 0.0 | 3.90 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.11 Other | | 0.1041 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403208 -410.35374 -410.35374 -152.28744 115.3871 36.084977 -608.3344 -410.35374 0 1403300 -410.35609 -410.35609 0.57808966 9.705579 1.3051969 -9.2765069 -410.35609 0 1403400 -410.3561 -410.3561 0.566685 0.29077196 0.72999847 0.67928457 -410.3561 0 1403500 -410.3561 -410.3561 0.027980638 0.21814197 -0.50566254 0.37146248 -410.3561 0 1403600 -410.3561 -410.3561 0.004638499 0.0061200937 0.0033386593 0.0044567441 -410.3561 0 1403687 -410.3561 -410.3561 -2.8720378e-06 -1.8119673e-05 6.6655477e-06 2.8380119e-06 -410.3561 0 Loop time of 0.392962 on 1 procs for 479 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353741651 -410.356097296 -410.356097296 Force two-norm initial, final = 0.562891 2.36111e-08 Force max component initial, final = 0.520554 1.54997e-08 Final line search alpha, max atom move = 1 1.54997e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31344 | 0.31344 | 0.31344 | 0.0 | 79.76 Neigh | 0.023684 | 0.023684 | 0.023684 | 0.0 | 6.03 Comm | 0.013773 | 0.013773 | 0.013773 | 0.0 | 3.50 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.13 Other | | 0.04147 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403687 -410.40325 -410.40325 -118.01398 39.704821 29.208737 -422.95551 -410.40325 0 1403700 -410.40425 -410.40425 79.202383 137.30904 31.049458 69.248652 -410.40425 0 1403800 -410.4044 -410.4044 1.6126866 1.9061175 1.3612215 1.5707207 -410.4044 0 1403900 -410.4044 -410.4044 -0.10391708 -1.2711926 0.0857519 0.87368944 -410.4044 0 1404000 -410.4044 -410.4044 -0.037665454 -0.11267787 0.021128418 -0.02144691 -410.4044 0 1404100 -410.4044 -410.4044 0.0020145453 -0.041053319 0.042348463 0.0047484918 -410.4044 0 1404149 -410.4044 -410.4044 -0.00052299586 -0.00025479744 -0.00079270673 -0.0005214834 -410.4044 0 Loop time of 0.308995 on 1 procs for 462 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403252901 -410.404402107 -410.404402107 Force two-norm initial, final = 0.3891 9.04301e-07 Force max component initial, final = 0.361868 6.78138e-07 Final line search alpha, max atom move = 1 6.78138e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24902 | 0.24902 | 0.24902 | 0.0 | 80.59 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 4.96 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 3.61 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.14 Other | | 0.03298 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404149 -410.43014 -410.43014 -123.87514 -135.0293 56.557608 -293.15373 -410.43014 0 1404200 -410.43059 -410.43059 6.628969 1.4272622 17.367899 1.0917454 -410.43059 0 1404300 -410.4306 -410.4306 0.82491714 1.0385397 1.0207974 0.4154143 -410.4306 0 1404400 -410.4306 -410.4306 0.089374785 0.34693312 0.31284591 -0.39165468 -410.4306 0 1404500 -410.4306 -410.4306 -0.090292733 -0.11104759 -0.087438592 -0.072392019 -410.4306 0 1404600 -410.4306 -410.4306 0.0029572177 0.0034921458 0.00085427063 0.0045252365 -410.4306 0 1404700 -410.4306 -410.4306 0.00018000004 0.00017315097 0.00017822526 0.0001886239 -410.4306 0 1404800 -410.4306 -410.4306 5.5712124e-07 2.140941e-06 -2.5964882e-07 -2.099285e-07 -410.4306 0 1404900 -410.4306 -410.4306 1.3191225e-08 1.0050588e-08 6.7097799e-09 2.2813307e-08 -410.4306 0 1405000 -410.4306 -410.4306 3.3603857e-09 5.099789e-09 4.9261468e-09 5.5221405e-11 -410.4306 0 1405100 -410.4306 -410.4306 2.2454366e-09 7.0384071e-10 3.9577787e-09 2.0746903e-09 -410.4306 0 1405118 -410.4306 -410.4306 6.0437458e-10 -2.3661693e-09 3.3219396e-09 8.5735338e-10 -410.4306 0 Loop time of 1.01305 on 1 procs for 969 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.430137379 -410.430597347 -410.430597347 Force two-norm initial, final = 0.29212 3.74815e-12 Force max component initial, final = 0.250789 2.84138e-12 Final line search alpha, max atom move = 1 2.84138e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86951 | 0.86951 | 0.86951 | 0.0 | 85.83 Neigh | 0.012084 | 0.012084 | 0.012084 | 0.0 | 1.19 Comm | 0.023941 | 0.023941 | 0.023941 | 0.0 | 2.36 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.10 Other | | 0.1063 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405118 -410.43188 -410.43188 -6.6273885 -160.26029 144.19496 -3.8168389 -410.43188 0 1405200 -410.43192 -410.43192 0.68767962 0.97725987 3.0035927 -1.9178137 -410.43192 0 1405300 -410.43192 -410.43192 0.038803984 0.049838449 -0.034386148 0.10095965 -410.43192 0 1405400 -410.43192 -410.43192 0.027980106 0.055478369 -0.017683158 0.046145105 -410.43192 0 1405500 -410.43192 -410.43192 -0.00065499879 -0.025430456 -0.012646252 0.036111712 -410.43192 0 1405600 -410.43192 -410.43192 -2.1449658e-05 -2.6331713e-05 -1.7016275e-05 -2.1000986e-05 -410.43192 0 1405624 -410.43192 -410.43192 -3.2388502e-07 -2.4488007e-07 -3.8329064e-07 -3.4348435e-07 -410.43192 0 Loop time of 0.663626 on 1 procs for 506 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.43187584 -410.431920989 -410.431920989 Force two-norm initial, final = 0.185598 6.72933e-10 Force max component initial, final = 0.137087 3.27825e-10 Final line search alpha, max atom move = 1 3.27825e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55504 | 0.55504 | 0.55504 | 0.0 | 83.64 Neigh | 0.012117 | 0.012117 | 0.012117 | 0.0 | 1.83 Comm | 0.040827 | 0.040827 | 0.040827 | 0.0 | 6.15 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.08 Other | | 0.055 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405624 -410.4097 -410.4097 18.161455 -242.78833 151.49646 145.77623 -410.4097 0 1405700 -410.40999 -410.40999 -0.74061152 -1.4638547 -0.94337566 0.18539576 -410.40999 0 1405800 -410.40999 -410.40999 0.54508889 -1.281969 -0.76597077 3.6832064 -410.40999 0 1405900 -410.40999 -410.40999 -0.11657073 -0.21287385 -0.1431419 0.0063035525 -410.40999 0 1405974 -410.40999 -410.40999 -0.0040035561 -0.0003015954 -0.014989258 0.0032801849 -410.40999 0 Loop time of 0.281843 on 1 procs for 350 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40970317 -410.409989456 -410.409989456 Force two-norm initial, final = 0.281971 3.59022e-05 Force max component initial, final = 0.207681 1.28206e-05 Final line search alpha, max atom move = 1 1.28206e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22223 | 0.22223 | 0.22223 | 0.0 | 78.85 Neigh | 0.017307 | 0.017307 | 0.017307 | 0.0 | 6.14 Comm | 0.010377 | 0.010377 | 0.010377 | 0.0 | 3.68 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.13 Other | | 0.03149 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405974 -410.36926 -410.36926 75.373875 -290.24299 170.88017 345.48445 -410.36926 0 1406000 -410.37004 -410.37004 2.8817967 4.957923 6.0201909 -2.3327238 -410.37004 0 1406100 -410.37009 -410.37009 -2.2251534 1.3744688 -3.9244747 -4.1254541 -410.37009 0 1406200 -410.37009 -410.37009 -0.90325482 -2.9319122 0.8895325 -0.66738482 -410.37009 0 1406300 -410.37009 -410.37009 -0.82451398 -2.2924383 0.11006157 -0.29116517 -410.37009 0 1406400 -410.37009 -410.37009 0.11431065 -0.10986756 0.22141444 0.23138507 -410.37009 0 1406500 -410.37009 -410.37009 0.013729835 0.017541051 0.016270811 0.0073776428 -410.37009 0 1406508 -410.37009 -410.37009 -0.0017099951 -0.0025791759 -0.0030886697 0.00053786038 -410.37009 0 Loop time of 0.379751 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369262174 -410.370088105 -410.370088105 Force two-norm initial, final = 0.429144 3.51538e-06 Force max component initial, final = 0.295542 2.64195e-06 Final line search alpha, max atom move = 1 2.64195e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3088 | 0.3088 | 0.3088 | 0.0 | 81.32 Neigh | 0.014569 | 0.014569 | 0.014569 | 0.0 | 3.84 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 3.56 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.15 Other | | 0.04219 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406508 -410.31691 -410.31691 114.03711 -315.06 177.15887 480.01247 -410.31691 0 1406600 -410.31832 -410.31832 14.183355 12.41259 7.0329657 23.10451 -410.31832 0 1406700 -410.31833 -410.31833 -0.23588521 -0.46418225 0.44349025 -0.68696362 -410.31833 0 1406800 -410.31833 -410.31833 -0.046845539 -0.22726633 -0.3452183 0.43194801 -410.31833 0 1406878 -410.31833 -410.31833 0.022283081 -0.0025997771 0.012186697 0.057262324 -410.31833 0 Loop time of 0.298966 on 1 procs for 370 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316912001 -410.318334298 -410.318334298 Force two-norm initial, final = 0.536902 0.000102634 Force max component initial, final = 0.410649 4.8981e-05 Final line search alpha, max atom move = 1 4.8981e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23387 | 0.23387 | 0.23387 | 0.0 | 78.22 Neigh | 0.020929 | 0.020929 | 0.020929 | 0.0 | 7.00 Comm | 0.01109 | 0.01109 | 0.01109 | 0.0 | 3.71 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.14 Other | | 0.03257 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406878 -410.36462 -410.36462 -99.182582 -8.5198322 112.23777 -401.26569 -410.36462 0 1406900 -410.36553 -410.36553 -2.3548604 69.244159 -51.72807 -24.58067 -410.36553 0 1407000 -410.36565 -410.36565 0.93599865 2.8041223 1.2632155 -1.2593418 -410.36565 0 1407100 -410.36565 -410.36565 0.19418886 -0.16725105 0.698336 0.051481618 -410.36565 0 1407200 -410.36565 -410.36565 0.3005388 0.79939983 -0.44880197 0.55101854 -410.36565 0 1407281 -410.36565 -410.36565 -0.0033148326 0.039810905 -0.050456699 0.00070129681 -410.36565 0 Loop time of 0.421852 on 1 procs for 403 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364622207 -410.365652732 -410.365652732 Force two-norm initial, final = 0.379709 6.54233e-05 Force max component initial, final = 0.343312 4.3161e-05 Final line search alpha, max atom move = 1 4.3161e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33992 | 0.33992 | 0.33992 | 0.0 | 80.58 Neigh | 0.018396 | 0.018396 | 0.018396 | 0.0 | 4.36 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 6.35 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.10 Other | | 0.03624 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407281 -410.31176 -410.31176 117.55641 -329.29479 198.13395 483.83007 -410.31176 0 1407300 -410.31308 -410.31308 -8.7301078 99.090266 32.230526 -157.51111 -410.31308 0 1407400 -410.31319 -410.31319 -0.67318132 -1.5371611 1.1657458 -1.6481286 -410.31319 0 1407500 -410.31319 -410.31319 -0.056236698 -0.033740552 -0.1058147 -0.029154846 -410.31319 0 1407600 -410.31319 -410.31319 -0.13195175 -0.18602451 -0.13567012 -0.074160622 -410.31319 0 1407700 -410.31319 -410.31319 0.040759691 0.01838878 -0.07316578 0.17705607 -410.31319 0 1407800 -410.31319 -410.31319 -0.0021121875 -0.0097333126 -0.0025688121 0.0059655623 -410.31319 0 1407842 -410.31319 -410.31319 8.8928453e-05 -0.00085578005 -0.0052021732 0.0063247386 -410.31319 0 Loop time of 0.434702 on 1 procs for 561 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31175681 -410.313188883 -410.313188883 Force two-norm initial, final = 0.550917 9.94296e-06 Force max component initial, final = 0.413919 5.41012e-06 Final line search alpha, max atom move = 1 5.41012e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35307 | 0.35307 | 0.35307 | 0.0 | 81.22 Neigh | 0.020072 | 0.020072 | 0.020072 | 0.0 | 4.62 Comm | 0.01472 | 0.01472 | 0.01472 | 0.0 | 3.39 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.14 Other | | 0.04613 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407842 -410.25764 -410.25764 172.34399 -297.85647 206.30747 608.58097 -410.25764 0 1407900 -410.25936 -410.25936 -7.215038 -12.419647 -6.6848391 -2.5406278 -410.25936 0 1408000 -410.2594 -410.2594 -3.6823354 -3.151885 -3.2904236 -4.6046977 -410.2594 0 1408100 -410.2594 -410.2594 -1.1156141 -0.38180338 -1.788024 -1.1770149 -410.2594 0 1408200 -410.2594 -410.2594 -0.18949944 0.15964851 -0.23743237 -0.49071446 -410.2594 0 1408300 -410.2594 -410.2594 -0.038951363 -0.081315668 -0.012131832 -0.02340659 -410.2594 0 1408400 -410.2594 -410.2594 -0.07644894 -0.06739094 -0.09443038 -0.067525501 -410.2594 0 1408500 -410.2594 -410.2594 -0.012469737 -0.0029184747 -0.032713038 -0.0017776998 -410.2594 0 1408600 -410.2594 -410.2594 0.0009789757 0.0086059412 0.0055071623 -0.011176176 -410.2594 0 1408700 -410.2594 -410.2594 -3.6166154e-06 -4.6836705e-06 -4.7359774e-06 -1.4301982e-06 -410.2594 0 1408800 -410.2594 -410.2594 -5.0880862e-08 -5.7833755e-08 -5.1782924e-08 -4.3025908e-08 -410.2594 0 1408900 -410.2594 -410.2594 7.3526716e-09 2.2279174e-08 -1.5941663e-07 1.5919547e-07 -410.2594 0 1409000 -410.2594 -410.2594 -1.1892715e-09 -5.5307875e-10 -2.5155409e-09 -4.991948e-10 -410.2594 0 1409100 -410.2594 -410.2594 2.324036e-09 3.0732499e-09 2.6175758e-09 1.2812823e-09 -410.2594 0 1409173 -410.2594 -410.2594 -1.3966172e-10 2.0902024e-09 4.5307923e-10 -2.9622668e-09 -410.2594 0 Loop time of 0.981101 on 1 procs for 1331 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25763645 -410.259398187 -410.259398187 Force two-norm initial, final = 0.628424 3.64603e-12 Force max component initial, final = 0.520693 2.53412e-12 Final line search alpha, max atom move = 1 2.53412e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82319 | 0.82319 | 0.82319 | 0.0 | 83.91 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 1.52 Comm | 0.032901 | 0.032901 | 0.032901 | 0.0 | 3.35 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.15 Other | | 0.1084 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409173 -410.20744 -410.20744 160.31412 -259.89971 176.30879 564.53329 -410.20744 0 1409200 -410.20883 -410.20883 15.601212 52.194419 -7.8466532 2.4558687 -410.20883 0 1409300 -410.20894 -410.20894 -0.21918094 -2.0385694 -1.1644067 2.5454332 -410.20894 0 1409400 -410.20894 -410.20894 0.46288232 2.0648632 -0.76288211 0.0866659 -410.20894 0 1409500 -410.20894 -410.20894 -0.00227305 0.003916134 -0.016500809 0.0057655247 -410.20894 0 1409600 -410.20894 -410.20894 -0.00044257086 -0.00052069768 -0.00036733328 -0.00043968161 -410.20894 0 1409700 -410.20894 -410.20894 -4.6773576e-08 -2.7671086e-07 -3.8638491e-08 1.7502862e-07 -410.20894 0 1409800 -410.20894 -410.20894 -1.1145082e-08 -1.1424932e-08 -1.7169967e-09 -2.0293317e-08 -410.20894 0 1409900 -410.20894 -410.20894 -4.6771412e-11 -1.9138631e-09 2.4533749e-09 -6.7982595e-10 -410.20894 0 1409922 -410.20894 -410.20894 5.4056574e-10 1.596644e-09 -9.02605e-10 9.2765822e-10 -410.20894 0 Loop time of 0.605884 on 1 procs for 749 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207435387 -410.208941222 -410.208941222 Force two-norm initial, final = 0.573957 2.48608e-12 Force max component initial, final = 0.483076 1.36674e-12 Final line search alpha, max atom move = 1 1.36674e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50383 | 0.50383 | 0.50383 | 0.0 | 83.16 Neigh | 0.015922 | 0.015922 | 0.015922 | 0.0 | 2.63 Comm | 0.030323 | 0.030323 | 0.030323 | 0.0 | 5.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.12 Other | | 0.05493 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409922 -410.16481 -410.16481 182.13558 -122.21431 157.7103 510.91076 -410.16481 0 1410000 -410.166 -410.166 7.2458901 16.954132 -1.4073733 6.1909119 -410.166 0 1410100 -410.16602 -410.16602 -0.40136568 -0.18085196 -0.27272807 -0.75051701 -410.16602 0 1410200 -410.16602 -410.16602 -0.028845775 -0.039979571 -0.0092726905 -0.037285063 -410.16602 0 1410300 -410.16602 -410.16602 -0.00023799778 0.00034040038 0.00016561573 -0.0012200095 -410.16602 0 1410400 -410.16602 -410.16602 -1.1568269e-08 -1.0003051e-09 -5.4631238e-08 2.0926735e-08 -410.16602 0 1410500 -410.16602 -410.16602 2.7529454e-09 3.2138512e-09 2.0465827e-09 2.9984022e-09 -410.16602 0 1410567 -410.16602 -410.16602 4.4340233e-10 6.1444742e-09 -9.5641599e-10 -3.8578512e-09 -410.16602 0 Loop time of 0.735064 on 1 procs for 645 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164808367 -410.166016108 -410.166016108 Force two-norm initial, final = 0.489451 6.49065e-12 Force max component initial, final = 0.43725 5.26e-12 Final line search alpha, max atom move = 1 5.26e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59704 | 0.59704 | 0.59704 | 0.0 | 81.22 Neigh | 0.03662 | 0.03662 | 0.03662 | 0.0 | 4.98 Comm | 0.030144 | 0.030144 | 0.030144 | 0.0 | 4.10 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.09 Other | | 0.07048 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410567 -410.13263 -410.13263 105.5598 -161.38363 104.14948 373.91355 -410.13263 0 1410600 -410.13325 -410.13325 10.182343 10.537797 -1.1350895 21.14432 -410.13325 0 1410700 -410.13328 -410.13328 0.51447812 0.70177227 -0.20804152 1.0497036 -410.13328 0 1410800 -410.13328 -410.13328 0.72924399 0.60258431 -0.45706702 2.0422147 -410.13328 0 1410900 -410.13328 -410.13328 0.71600941 0.1383006 1.5734504 0.43627724 -410.13328 0 1411000 -410.13328 -410.13328 0.0064624508 0.0086995544 -0.030726326 0.041414124 -410.13328 0 1411100 -410.13328 -410.13328 0.0050851256 0.0017480702 0.0096323608 0.0038749458 -410.13328 0 1411117 -410.13328 -410.13328 -0.0026430826 -0.0036653663 -0.0011973162 -0.0030665652 -410.13328 0 Loop time of 0.464461 on 1 procs for 550 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.132634022 -410.133282226 -410.133282226 Force two-norm initial, final = 0.373555 4.22466e-06 Force max component initial, final = 0.320054 3.13807e-06 Final line search alpha, max atom move = 1 3.13807e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 82.09 Neigh | 0.012764 | 0.012764 | 0.012764 | 0.0 | 2.75 Comm | 0.013181 | 0.013181 | 0.013181 | 0.0 | 2.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.11 Other | | 0.05661 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411117 -410.11083 -410.11083 73.606916 -93.829776 66.246882 248.40364 -410.11083 0 1411200 -410.11111 -410.11111 0.70942272 -1.7019575 0.9478628 2.8823629 -410.11111 0 1411300 -410.11111 -410.11111 0.11890686 0.15547072 0.098570954 0.1026789 -410.11111 0 1411400 -410.11111 -410.11111 0.096483231 0.12951525 0.21645576 -0.056521324 -410.11111 0 1411404 -410.11111 -410.11111 -0.057347714 -0.11316363 0.0070753286 -0.06595484 -410.11111 0 Loop time of 0.422347 on 1 procs for 287 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.11082586 -410.111114525 -410.111114525 Force two-norm initial, final = 0.243462 0.000117016 Force max component initial, final = 0.212643 9.68849e-05 Final line search alpha, max atom move = 1 9.68849e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2951 | 0.2951 | 0.2951 | 0.0 | 69.87 Neigh | 0.054048 | 0.054048 | 0.054048 | 0.0 | 12.80 Comm | 0.039163 | 0.039163 | 0.039163 | 0.0 | 9.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.06 Other | | 0.03371 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411404 -410.10152 -410.10152 68.22256 43.352572 31.087028 130.22808 -410.10152 0 1411500 -410.10161 -410.10161 3.8834087 4.7882515 0.77354118 6.0884335 -410.10161 0 1411600 -410.10161 -410.10161 0.27427683 0.44040286 0.18800972 0.19441792 -410.10161 0 1411700 -410.10161 -410.10161 -0.044499893 0.052833936 -0.025279677 -0.16105394 -410.10161 0 1411773 -410.10161 -410.10161 0.00029232377 -0.00399869 -0.0012396936 0.006115355 -410.10161 0 Loop time of 0.509448 on 1 procs for 369 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.101523944 -410.101607149 -410.101607149 Force two-norm initial, final = 0.125582 8.35083e-06 Force max component initial, final = 0.111488 5.23539e-06 Final line search alpha, max atom move = 1 5.23539e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42387 | 0.42387 | 0.42387 | 0.0 | 83.20 Neigh | 0.013592 | 0.013592 | 0.013592 | 0.0 | 2.67 Comm | 0.0089476 | 0.0089476 | 0.0089476 | 0.0 | 1.76 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.08 Other | | 0.06261 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411773 -410.10421 -410.10421 -29.028007 -29.509424 -12.580057 -44.994541 -410.10421 0 1411800 -410.10424 -410.10424 6.3718771 7.9643009 -4.5428824 15.694213 -410.10424 0 1411900 -410.10424 -410.10424 0.34196367 0.96849947 -0.12983187 0.18722341 -410.10424 0 1412000 -410.10424 -410.10424 0.17584748 0.051095361 0.2186539 0.25779319 -410.10424 0 1412100 -410.10424 -410.10424 0.017445178 0.057114667 -0.013797754 0.0090186219 -410.10424 0 1412200 -410.10424 -410.10424 0.00016540071 -0.00033054107 0.00028479782 0.00054194538 -410.10424 0 1412300 -410.10424 -410.10424 8.5013629e-07 8.8356483e-07 6.9203657e-07 9.7480748e-07 -410.10424 0 1412348 -410.10424 -410.10424 2.5107006e-09 3.7572691e-08 -3.0956948e-09 -2.6944894e-08 -410.10424 0 Loop time of 0.764246 on 1 procs for 575 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104213698 -410.104238592 -410.104238592 Force two-norm initial, final = 0.0514037 4.0478e-11 Force max component initial, final = 0.0385219 3.21675e-11 Final line search alpha, max atom move = 1 3.21675e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65555 | 0.65555 | 0.65555 | 0.0 | 85.78 Neigh | 0.02193 | 0.02193 | 0.02193 | 0.0 | 2.87 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 1.68 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.07 Other | | 0.07327 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412348 -410.1194 -410.1194 -69.727677 23.853008 -50.031064 -183.00497 -410.1194 0 1412400 -410.11957 -410.11957 -1.3465257 -5.6090149 -1.2675917 2.8370296 -410.11957 0 1412500 -410.11957 -410.11957 0.13773414 0.090483496 0.28041024 0.042308675 -410.11957 0 1412600 -410.11957 -410.11957 0.1195718 0.25128049 0.26658547 -0.15915056 -410.11957 0 1412700 -410.11957 -410.11957 0.051151196 0.0036400237 0.23474507 -0.08493151 -410.11957 0 1412800 -410.11957 -410.11957 -0.0035073843 -0.00058493995 -0.007366015 -0.0025711981 -410.11957 0 1412900 -410.11957 -410.11957 -0.0006869687 -0.00040388043 -0.00090455396 -0.00075247173 -410.11957 0 1413000 -410.11957 -410.11957 -7.0038211e-06 -6.3368852e-06 -8.4286296e-06 -6.2459484e-06 -410.11957 0 1413100 -410.11957 -410.11957 1.071865e-09 1.5881669e-08 -3.1082168e-08 1.8416094e-08 -410.11957 0 1413158 -410.11957 -410.11957 1.4286539e-08 1.7725887e-08 6.3353265e-09 1.8798402e-08 -410.11957 0 Loop time of 0.920846 on 1 procs for 810 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.119400246 -410.119573025 -410.119573025 Force two-norm initial, final = 0.171834 2.28804e-11 Force max component initial, final = 0.156675 1.6094e-11 Final line search alpha, max atom move = 1 1.6094e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79306 | 0.79306 | 0.79306 | 0.0 | 86.12 Neigh | 0.021948 | 0.021948 | 0.021948 | 0.0 | 2.38 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 1.91 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.08731 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413158 -410.1457 -410.1457 -37.466772 151.8077 -68.818983 -195.38904 -410.1457 0 1413200 -410.1461 -410.1461 2.1593525 -8.971211 4.6480459 10.801223 -410.1461 0 1413300 -410.14612 -410.14612 0.32292589 -0.40017492 -0.092554618 1.4615072 -410.14612 0 1413400 -410.14612 -410.14612 -0.096996986 -0.47422518 0.46905249 -0.28581827 -410.14612 0 1413446 -410.14612 -410.14612 0.013083754 -0.0076342418 -0.042316122 0.089201624 -410.14612 0 Loop time of 0.187351 on 1 procs for 288 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145696119 -410.146124382 -410.146124382 Force two-norm initial, final = 0.232642 9.35343e-05 Force max component initial, final = 0.167267 7.63678e-05 Final line search alpha, max atom move = 1 7.63678e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15033 | 0.15033 | 0.15033 | 0.0 | 80.24 Neigh | 0.010878 | 0.010878 | 0.010878 | 0.0 | 5.81 Comm | 0.0067172 | 0.0067172 | 0.0067172 | 0.0 | 3.59 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.15 Other | | 0.01909 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413446 -410.18244 -410.18244 -90.96875 161.40614 -111.99316 -322.31923 -410.18244 0 1413500 -410.18312 -410.18312 -0.60996165 2.5558933 1.2107405 -5.5965188 -410.18312 0 1413600 -410.18314 -410.18314 4.8294685 3.742367 3.8802049 6.8658336 -410.18314 0 1413700 -410.18314 -410.18314 -0.14208535 0.042774522 -0.57476015 0.10572957 -410.18314 0 1413800 -410.18314 -410.18314 -0.83891442 -0.72882269 -0.81159083 -0.97632974 -410.18314 0 1413900 -410.18314 -410.18314 -0.0054209434 0.015579424 -0.028936896 -0.0029053577 -410.18314 0 1414000 -410.18314 -410.18314 -0.001066079 -5.3636313e-05 0.0011109556 -0.0042555562 -410.18314 0 1414100 -410.18314 -410.18314 -4.4280631e-06 2.3893862e-06 1.8073183e-05 -3.3746758e-05 -410.18314 0 1414200 -410.18314 -410.18314 -3.5230978e-06 -4.153625e-06 -2.641269e-06 -3.7743993e-06 -410.18314 0 1414300 -410.18314 -410.18314 1.1694597e-09 -1.1711176e-09 -4.4563286e-09 9.1358254e-09 -410.18314 0 1414317 -410.18314 -410.18314 7.3375259e-09 8.4242463e-09 1.0536353e-08 3.0519781e-09 -410.18314 0 Loop time of 0.870188 on 1 procs for 871 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182438629 -410.183139869 -410.183139869 Force two-norm initial, final = 0.3413 1.19196e-11 Force max component initial, final = 0.275906 9.01899e-12 Final line search alpha, max atom move = 1 9.01899e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73956 | 0.73956 | 0.73956 | 0.0 | 84.99 Neigh | 0.011558 | 0.011558 | 0.011558 | 0.0 | 1.33 Comm | 0.032495 | 0.032495 | 0.032495 | 0.0 | 3.73 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.10 Other | | 0.08554 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414317 -410.22827 -410.22827 -119.24432 200.13667 -145.04985 -412.81979 -410.22827 0 1414400 -410.22937 -410.22937 -9.4297034 -5.0830636 -12.509135 -10.696911 -410.22937 0 1414500 -410.22939 -410.22939 0.1380924 -1.4387933 1.1725263 0.68054414 -410.22939 0 1414600 -410.22939 -410.22939 -0.022636889 -0.4026111 -0.85202393 1.1867244 -410.22939 0 1414700 -410.22939 -410.22939 0.0047132227 -0.35973725 0.13202881 0.2418481 -410.22939 0 1414800 -410.22939 -410.22939 0.073903496 -0.39751745 0.48826384 0.13096409 -410.22939 0 1414900 -410.22939 -410.22939 0.019982668 -0.1102293 0.15176328 0.018414023 -410.22939 0 1414990 -410.22939 -410.22939 0.076234297 0.11817647 0.020048611 0.090477807 -410.22939 0 Loop time of 0.445851 on 1 procs for 673 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.228274308 -410.229386262 -410.229386262 Force two-norm initial, final = 0.433082 0.000141021 Force max component initial, final = 0.353347 0.000101124 Final line search alpha, max atom move = 1 0.000101124 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36487 | 0.36487 | 0.36487 | 0.0 | 81.84 Neigh | 0.017077 | 0.017077 | 0.017077 | 0.0 | 3.83 Comm | 0.015688 | 0.015688 | 0.015688 | 0.0 | 3.52 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.14 Other | | 0.04747 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414990 -410.27905 -410.27905 -152.8907 265.58785 -179.46386 -544.79608 -410.27905 0 1415000 -410.28024 -410.28024 21.207362 153.54658 -242.02035 152.09586 -410.28024 0 1415100 -410.28065 -410.28065 13.556234 95.446373 -23.294788 -31.482883 -410.28065 0 1415200 -410.28066 -410.28066 -0.50237495 0.12147093 0.2678496 -1.8964454 -410.28066 0 1415300 -410.28066 -410.28066 0.1535727 0.087309678 -0.1027507 0.47615913 -410.28066 0 1415400 -410.28066 -410.28066 0.016595972 0.0053223645 0.029559692 0.014905859 -410.28066 0 1415500 -410.28066 -410.28066 4.4361363e-06 -1.1583309e-05 -3.5577379e-05 6.0469097e-05 -410.28066 0 1415531 -410.28066 -410.28066 -3.4504367e-05 -3.3380887e-05 -2.3612762e-05 -4.6519452e-05 -410.28066 0 Loop time of 0.347375 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.279053209 -410.280663259 -410.280663259 Force two-norm initial, final = 0.561514 5.36507e-08 Force max component initial, final = 0.466258 3.98187e-08 Final line search alpha, max atom move = 1 3.98187e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27897 | 0.27897 | 0.27897 | 0.0 | 80.31 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 6.08 Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 3.54 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.14 Other | | 0.03443 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415531 -410.33196 -410.33196 -150.60685 295.75505 -201.03547 -546.54013 -410.33196 0 1415600 -410.33354 -410.33354 5.2874492 11.583609 2.4930018 1.7857365 -410.33354 0 1415700 -410.33362 -410.33362 -1.677103 -2.5551541 -4.9942643 2.5181095 -410.33362 0 1415800 -410.33362 -410.33362 4.09458 2.3241665 2.2061919 7.7533817 -410.33362 0 1415900 -410.33362 -410.33362 -0.085544053 -0.47973366 0.21416664 0.0089348577 -410.33362 0 1416000 -410.33362 -410.33362 -0.014886651 -0.12556805 0.22645531 -0.14554721 -410.33362 0 1416100 -410.33362 -410.33362 0.052761191 0.15551947 0.027289292 -0.024525189 -410.33362 0 1416200 -410.33362 -410.33362 -0.013393317 0.0020718163 -0.04108423 -0.0011675366 -410.33362 0 1416300 -410.33362 -410.33362 -0.0049708529 -0.00022444616 -0.01608985 0.0014017377 -410.33362 0 1416391 -410.33362 -410.33362 -1.2660615e-06 -1.6010576e-05 -1.0687582e-06 1.328115e-05 -410.33362 0 Loop time of 0.534665 on 1 procs for 860 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331963019 -410.333624345 -410.333624345 Force two-norm initial, final = 0.579513 1.8647e-08 Force max component initial, final = 0.46767 1.36942e-08 Final line search alpha, max atom move = 1 1.36942e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43784 | 0.43784 | 0.43784 | 0.0 | 81.89 Neigh | 0.022782 | 0.022782 | 0.022782 | 0.0 | 4.26 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.50 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.15 Other | | 0.05439 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416391 -410.38147 -410.38147 -139.31333 304.59086 -214.87046 -507.6604 -410.38147 0 1416400 -410.38249 -410.38249 115.29504 169.65849 82.619844 93.606776 -410.38249 0 1416500 -410.38286 -410.38286 -0.60320239 7.952237 -6.1979598 -3.5638843 -410.38286 0 1416600 -410.38286 -410.38286 -0.59338856 -0.50127317 -2.3098307 1.0309382 -410.38286 0 1416700 -410.38286 -410.38286 0.46496673 -0.13375022 0.77214289 0.75650751 -410.38286 0 1416800 -410.38286 -410.38286 -0.0054323001 -0.0031822495 0.033585241 -0.046699892 -410.38286 0 1416900 -410.38286 -410.38286 -0.00048486356 -0.0010145735 -0.00039585422 -4.4162924e-05 -410.38286 0 1417000 -410.38286 -410.38286 -2.3914357e-05 4.9342664e-05 -7.0708081e-05 -5.0377654e-05 -410.38286 0 1417100 -410.38286 -410.38286 -6.9728953e-08 -2.4196403e-06 -2.7097026e-06 4.9201561e-06 -410.38286 0 1417200 -410.38286 -410.38286 1.3882486e-09 2.3727619e-09 -7.9870759e-10 2.5906915e-09 -410.38286 0 1417249 -410.38286 -410.38286 2.301403e-09 2.0115926e-09 2.1119228e-09 2.7806935e-09 -410.38286 0 Loop time of 0.597496 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381466668 -410.382863585 -410.382863585 Force two-norm initial, final = 0.557196 4.15141e-12 Force max component initial, final = 0.434328 2.37935e-12 Final line search alpha, max atom move = 1 2.37935e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48805 | 0.48805 | 0.48805 | 0.0 | 81.68 Neigh | 0.022774 | 0.022774 | 0.022774 | 0.0 | 3.81 Comm | 0.020932 | 0.020932 | 0.020932 | 0.0 | 3.50 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.15 Other | | 0.06472 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417249 -410.41993 -410.41993 -109.86201 288.75068 -217.4 -400.93672 -410.41993 0 1417300 -410.42079 -410.42079 14.028498 10.333069 15.938188 15.814237 -410.42079 0 1417400 -410.42082 -410.42082 -0.14508493 -0.41030319 -0.15162329 0.12667168 -410.42082 0 1417500 -410.42082 -410.42082 0.581247 0.56080129 0.68033998 0.50259974 -410.42082 0 1417600 -410.42082 -410.42082 -0.0031605951 -0.0039404371 -0.0045241632 -0.001017185 -410.42082 0 1417700 -410.42082 -410.42082 4.7853788e-07 7.2550536e-07 5.5662742e-07 1.5348086e-07 -410.42082 0 1417800 -410.42082 -410.42082 2.5531081e-08 6.4330877e-08 1.7576447e-09 1.0504719e-08 -410.42082 0 1417829 -410.42082 -410.42082 -8.5323797e-09 -9.3060631e-09 -1.9879488e-09 -1.4303127e-08 -410.42082 0 Loop time of 0.384741 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41992718 -410.420821184 -410.420821184 Force two-norm initial, final = 0.475162 1.53678e-11 Force max component initial, final = 0.34298 1.2237e-11 Final line search alpha, max atom move = 1 1.2237e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31508 | 0.31508 | 0.31508 | 0.0 | 81.89 Neigh | 0.015163 | 0.015163 | 0.015163 | 0.0 | 3.94 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 3.50 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.14 Other | | 0.04041 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417829 -410.44075 -410.44075 -56.441103 253.53939 -206.75316 -216.10954 -410.44075 0 1417900 -410.44106 -410.44106 -2.5412612 -6.9421179 -3.8992777 3.2176121 -410.44106 0 1418000 -410.44107 -410.44107 0.56828552 0.21288552 1.873252 -0.38128095 -410.44107 0 1418100 -410.44107 -410.44107 0.58567911 1.0485662 0.73803919 -0.029568055 -410.44107 0 1418200 -410.44107 -410.44107 0.19222823 0.20724152 0.20738334 0.16205984 -410.44107 0 1418300 -410.44107 -410.44107 -0.0056420962 -0.011339473 -0.010749295 0.0051624788 -410.44107 0 1418400 -410.44107 -410.44107 -4.4574803e-05 -4.8132374e-05 -0.00020091223 0.00011532019 -410.44107 0 1418500 -410.44107 -410.44107 3.6976848e-07 5.8070231e-07 7.7487343e-07 -2.4627031e-07 -410.44107 0 1418559 -410.44107 -410.44107 -1.3245122e-07 -1.2042847e-07 -1.2010064e-07 -1.5682455e-07 -410.44107 0 Loop time of 0.476692 on 1 procs for 730 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44075469 -410.441066295 -410.441066295 Force two-norm initial, final = 0.34138 2.2744e-10 Force max component initial, final = 0.21687 1.34152e-10 Final line search alpha, max atom move = 1 1.34152e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39608 | 0.39608 | 0.39608 | 0.0 | 83.09 Neigh | 0.012429 | 0.012429 | 0.012429 | 0.0 | 2.61 Comm | 0.016625 | 0.016625 | 0.016625 | 0.0 | 3.49 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.14 Other | | 0.05073 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418559 -410.43943 -410.43943 5.7430217 204.45483 -195.03673 7.8109596 -410.43943 0 1418600 -410.43948 -410.43948 1.7609823 5.5245456 2.109686 -2.3512848 -410.43948 0 1418700 -410.43949 -410.43949 -1.0333225 -1.4062574 -0.34585462 -1.3478556 -410.43949 0 1418800 -410.43949 -410.43949 0.65310698 1.0558113 0.012956894 0.89055273 -410.43949 0 1418900 -410.43949 -410.43949 0.0028886878 -0.0089197289 0.0096328117 0.0079529807 -410.43949 0 1419000 -410.43949 -410.43949 3.2014518e-05 0.00034152248 -0.00028290673 3.7427808e-05 -410.43949 0 1419075 -410.43949 -410.43949 -4.6129009e-08 -1.0752253e-07 -7.6453323e-08 4.5588828e-08 -410.43949 0 Loop time of 0.333593 on 1 procs for 516 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.439434084 -410.439486988 -410.439486988 Force two-norm initial, final = 0.242596 3.26993e-10 Force max component initial, final = 0.174876 9.19519e-11 Final line search alpha, max atom move = 1 9.19519e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27723 | 0.27723 | 0.27723 | 0.0 | 83.11 Neigh | 0.0064626 | 0.0064626 | 0.0064626 | 0.0 | 1.94 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 4.36 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.14 Other | | 0.0348 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419075 -410.41372 -410.41372 77.146647 127.52606 -160.80917 264.72305 -410.41372 0 1419100 -410.4141 -410.4141 6.363875 24.265785 -21.882308 16.708148 -410.4141 0 1419200 -410.41413 -410.41413 -4.194187 -12.732458 0.5818327 -0.43193569 -410.41413 0 1419300 -410.41413 -410.41413 -1.5915474 -1.4868736 -0.040131974 -3.2476366 -410.41413 0 1419400 -410.41413 -410.41413 -0.25553097 0.3658553 -0.13251228 -0.99993592 -410.41413 0 1419500 -410.41413 -410.41413 -0.15745516 -0.17737592 0.090914665 -0.38590424 -410.41413 0 1419600 -410.41413 -410.41413 -0.065360483 -0.02588238 -0.11992567 -0.050273397 -410.41413 0 1419700 -410.41413 -410.41413 -0.010733404 -0.014652629 -0.0040235755 -0.013524007 -410.41413 0 1419800 -410.41413 -410.41413 -0.00073386407 -0.00079685168 -0.00080396419 -0.00060077635 -410.41413 0 1419900 -410.41413 -410.41413 5.2715525e-07 3.3316079e-07 -3.3775595e-08 1.2820806e-06 -410.41413 0 1420000 -410.41413 -410.41413 -4.6336331e-09 -1.6977078e-09 -2.6904731e-09 -9.5127183e-09 -410.41413 0 1420100 -410.41413 -410.41413 7.5327946e-10 1.063283e-09 -3.4232318e-09 4.6197872e-09 -410.41413 0 1420125 -410.41413 -410.41413 -1.0030485e-09 -1.6330875e-09 -2.5225137e-10 -1.1238068e-09 -410.41413 0 Loop time of 0.642796 on 1 procs for 1050 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413721959 -410.414129059 -410.414129059 Force two-norm initial, final = 0.29755 2.12647e-12 Force max component initial, final = 0.226427 1.39683e-12 Final line search alpha, max atom move = 1 1.39683e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54463 | 0.54463 | 0.54463 | 0.0 | 84.73 Neigh | 0.0082848 | 0.0082848 | 0.0082848 | 0.0 | 1.29 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 3.46 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.14 Other | | 0.06652 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420125 -410.36444 -410.36444 191.60189 87.864252 -63.840192 550.7816 -410.36444 0 1420200 -410.36599 -410.36599 -2.8049402 -8.5378591 0.035509559 0.087528845 -410.36599 0 1420300 -410.366 -410.366 -3.7465585 -5.9063313 -5.5078854 0.17454121 -410.366 0 1420400 -410.36601 -410.36601 -1.685857 -3.8362125 0.1663765 -1.3877351 -410.36601 0 1420500 -410.36601 -410.36601 0.10162954 -3.0850317 -0.0024540272 3.3923743 -410.36601 0 1420600 -410.36601 -410.36601 -0.039176126 -0.043450926 -0.037723971 -0.036353483 -410.36601 0 1420700 -410.36601 -410.36601 0.0033571048 0.016797974 -0.0049913615 -0.0017352984 -410.36601 0 1420800 -410.36601 -410.36601 3.1814678e-05 -0.00027911091 2.8090247e-05 0.0003464647 -410.36601 0 1420900 -410.36601 -410.36601 6.0964227e-08 -1.2672796e-07 1.250252e-07 1.8459544e-07 -410.36601 0 1420903 -410.36601 -410.36601 3.1322718e-07 9.4249046e-08 3.0628929e-08 8.1480358e-07 -410.36601 0 Loop time of 0.485856 on 1 procs for 778 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36444461 -410.36600742 -410.36600742 Force two-norm initial, final = 0.505995 7.10302e-10 Force max component initial, final = 0.47113 6.96897e-10 Final line search alpha, max atom move = 1 6.96897e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39629 | 0.39629 | 0.39629 | 0.0 | 81.57 Neigh | 0.021323 | 0.021323 | 0.021323 | 0.0 | 4.39 Comm | 0.016433 | 0.016433 | 0.016433 | 0.0 | 3.38 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.05103 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420903 -410.29564 -410.29564 209.31585 -58.276788 -72.177775 758.4021 -410.29564 0 1421000 -410.29845 -410.29845 -1.3933329 5.9359018 -5.2106155 -4.9052849 -410.29845 0 1421100 -410.29846 -410.29846 -1.1080596 -3.242348 0.84271906 -0.92454974 -410.29846 0 1421200 -410.29846 -410.29846 -0.36884014 -0.10277488 -0.54751476 -0.45623079 -410.29846 0 1421300 -410.29846 -410.29846 -0.0013341787 -0.024003923 0.0071784883 0.012822899 -410.29846 0 1421400 -410.29846 -410.29846 -0.0013357841 -0.002767843 -0.0018268961 0.00058738688 -410.29846 0 1421462 -410.29846 -410.29846 -0.00014543946 -0.00060937359 0.00015735602 1.5699174e-05 -410.29846 0 Loop time of 0.355899 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295636678 -410.298463049 -410.298463049 Force two-norm initial, final = 0.688078 5.40877e-07 Force max component initial, final = 0.648822 5.21493e-07 Final line search alpha, max atom move = 1 5.21493e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28686 | 0.28686 | 0.28686 | 0.0 | 80.60 Neigh | 0.020274 | 0.020274 | 0.020274 | 0.0 | 5.70 Comm | 0.012667 | 0.012667 | 0.012667 | 0.0 | 3.56 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.14 Other | | 0.0355 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421462 -410.21287 -410.21287 277.65942 -123.22832 9.6953946 946.5112 -410.21287 0 1421500 -410.21693 -410.21693 -125.83078 -192.65081 -147.90068 -36.940853 -410.21693 0 1421600 -410.21709 -410.21709 -1.4911397 -2.4506884 -1.3351502 -0.68758046 -410.21709 0 1421700 -410.21709 -410.21709 -0.098409597 -0.09097927 0.11067853 -0.31492806 -410.21709 0 1421800 -410.21709 -410.21709 -0.25363355 -0.25108007 -0.30160163 -0.20821893 -410.21709 0 1421900 -410.21709 -410.21709 -0.011650066 -0.021352045 -0.021012561 0.0074144091 -410.21709 0 1422000 -410.21709 -410.21709 0.0011356959 0.0008621436 0.0014076837 0.0011372603 -410.21709 0 1422100 -410.21709 -410.21709 -7.7062974e-06 -1.3911686e-05 1.9310678e-06 -1.1138274e-05 -410.21709 0 1422200 -410.21709 -410.21709 -2.1242629e-06 -2.1598424e-06 -2.1158116e-06 -2.0971346e-06 -410.21709 0 1422300 -410.21709 -410.21709 -6.6669345e-09 -1.1036045e-08 9.6780569e-09 -1.8642816e-08 -410.21709 0 1422400 -410.21709 -410.21709 -1.202705e-09 -1.5161197e-09 -1.5429403e-09 -5.4905492e-10 -410.21709 0 1422423 -410.21709 -410.21709 4.5663121e-09 4.8234367e-09 5.8090718e-09 3.0664277e-09 -410.21709 0 Loop time of 0.638658 on 1 procs for 961 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212865479 -410.217094815 -410.217094815 Force two-norm initial, final = 0.858307 7.12125e-12 Force max component initial, final = 0.809889 4.97158e-12 Final line search alpha, max atom move = 1 4.97158e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53538 | 0.53538 | 0.53538 | 0.0 | 83.83 Neigh | 0.017452 | 0.017452 | 0.017452 | 0.0 | 2.73 Comm | 0.02095 | 0.02095 | 0.02095 | 0.0 | 3.28 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.13 Other | | 0.06385 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422423 -410.12408 -410.12408 297.60647 -173.34473 22.308981 1043.8551 -410.12408 0 1422500 -410.12896 -410.12896 30.995898 -11.735961 76.68082 28.042835 -410.12896 0 1422600 -410.12905 -410.12905 -2.5686423 -5.9659996 3.856623 -5.5965502 -410.12905 0 1422700 -410.12905 -410.12905 -2.2328106 -3.6088186 -2.1424928 -0.9471204 -410.12905 0 1422800 -410.12905 -410.12905 -0.012847124 -0.094993693 0.039207768 0.017244553 -410.12905 0 1422900 -410.12905 -410.12905 -0.0011107979 -0.00094809816 -0.0012974702 -0.0010868253 -410.12905 0 1423000 -410.12905 -410.12905 -3.4769216e-08 7.9919493e-08 1.8597603e-08 -2.0282475e-07 -410.12905 0 1423100 -410.12905 -410.12905 9.1850398e-10 2.0870033e-08 -7.1217588e-09 -1.0992763e-08 -410.12905 0 1423200 -410.12905 -410.12905 2.8971208e-09 1.0765992e-09 1.5085405e-08 -7.4706415e-09 -410.12905 0 1423229 -410.12905 -410.12905 8.8193914e-10 7.0789824e-10 7.4766958e-10 1.1902496e-09 -410.12905 0 Loop time of 0.545325 on 1 procs for 806 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124080727 -410.129048793 -410.129048793 Force two-norm initial, final = 0.950015 2.06006e-12 Force max component initial, final = 0.893394 1.01848e-12 Final line search alpha, max atom move = 1 1.01848e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43691 | 0.43691 | 0.43691 | 0.0 | 80.12 Neigh | 0.031851 | 0.031851 | 0.031851 | 0.0 | 5.84 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 3.57 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.14 Other | | 0.05614 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423229 -410.03481 -410.03481 292.81077 -204.0888 15.561699 1066.9594 -410.03481 0 1423300 -410.03981 -410.03981 9.1918319 29.809376 21.209088 -23.442968 -410.03981 0 1423400 -410.03987 -410.03987 -2.7858305 -2.6031979 -1.7493684 -4.0049253 -410.03987 0 1423500 -410.03987 -410.03987 0.0012654123 0.0036609027 -0.0050218656 0.0051572 -410.03987 0 1423600 -410.03987 -410.03987 -0.0066229611 0.010282019 0.014201579 -0.044352481 -410.03987 0 1423700 -410.03987 -410.03987 -5.2287167e-05 -0.00073149839 0.00029542325 0.00027921364 -410.03987 0 1423743 -410.03987 -410.03987 5.4422935e-07 -4.3091564e-06 -4.9181311e-06 1.0859976e-05 -410.03987 0 Loop time of 0.330853 on 1 procs for 514 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034814653 -410.039870696 -410.039870696 Force two-norm initial, final = 0.973827 1.18139e-08 Force max component initial, final = 0.913402 9.29513e-09 Final line search alpha, max atom move = 1 9.29513e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26244 | 0.26244 | 0.26244 | 0.0 | 79.32 Neigh | 0.02376 | 0.02376 | 0.02376 | 0.0 | 7.18 Comm | 0.011803 | 0.011803 | 0.011803 | 0.0 | 3.57 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.14 Other | | 0.0323 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423743 -409.94977 -409.94977 267.62995 -231.19493 8.3028097 1025.782 -409.94977 0 1423800 -409.95436 -409.95436 15.916698 27.831421 -63.044966 82.963641 -409.95436 0 1423900 -409.95447 -409.95447 -0.28554524 0.49359481 -2.2307143 0.88048372 -409.95447 0 1424000 -409.95447 -409.95447 -1.5541418 -2.5615498 -0.68197541 -1.4189001 -409.95447 0 1424100 -409.95447 -409.95447 -0.12623967 -0.14256437 -0.17910971 -0.057044933 -409.95447 0 1424200 -409.95447 -409.95447 -0.039246545 -0.042693441 -0.058588906 -0.016457288 -409.95447 0 1424300 -409.95447 -409.95447 0.00015084684 -7.5520267e-05 8.7346672e-05 0.00044071412 -409.95447 0 1424400 -409.95447 -409.95447 -6.9417651e-07 -6.8568521e-07 2.9345171e-06 -4.3313614e-06 -409.95447 0 1424500 -409.95447 -409.95447 -6.0337982e-09 -2.0551339e-08 -6.1530907e-09 8.6030352e-09 -409.95447 0 1424547 -409.95447 -409.95447 9.994121e-09 1.9353006e-08 -1.3264005e-08 2.3893361e-08 -409.95447 0 Loop time of 0.531607 on 1 procs for 804 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.949772903 -409.954466799 -409.954466799 Force two-norm initial, final = 0.941215 3.08913e-11 Force max component initial, final = 0.878382 2.04568e-11 Final line search alpha, max atom move = 1 2.04568e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43108 | 0.43108 | 0.43108 | 0.0 | 81.09 Neigh | 0.025422 | 0.025422 | 0.025422 | 0.0 | 4.78 Comm | 0.018702 | 0.018702 | 0.018702 | 0.0 | 3.52 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.14 Other | | 0.05549 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424547 -409.87439 -409.87439 279.84429 -205.87894 5.64906 1039.7628 -409.87439 0 1424600 -409.87846 -409.87846 -9.2724955 -6.6889035 -0.13497592 -20.993607 -409.87846 0 1424700 -409.87857 -409.87857 -10.219572 -16.993017 -15.484261 1.8185612 -409.87857 0 1424800 -409.87859 -409.87859 1.0726495 0.61656493 2.7023566 -0.10097308 -409.87859 0 1424900 -409.87859 -409.87859 0.10546511 0.28507151 -1.0930957 1.1244196 -409.87859 0 1425000 -409.87859 -409.87859 -0.1578204 0.1894048 -0.29004801 -0.37281799 -409.87859 0 1425100 -409.87859 -409.87859 -0.17400574 -0.063927069 -0.1774324 -0.28065774 -409.87859 0 1425200 -409.87859 -409.87859 -0.081871912 0.037132048 -0.012391508 -0.27035628 -409.87859 0 1425283 -409.87859 -409.87859 -0.0066683568 -0.010210942 -0.01415573 0.0043616012 -409.87859 0 Loop time of 0.49187 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874386237 -409.878586977 -409.878586977 Force two-norm initial, final = 0.942898 2.79408e-05 Force max component initial, final = 0.890605 1.2128e-05 Final line search alpha, max atom move = 1 1.2128e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39018 | 0.39018 | 0.39018 | 0.0 | 79.33 Neigh | 0.03356 | 0.03356 | 0.03356 | 0.0 | 6.82 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 3.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.04969 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 95 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425283 -409.81064 -409.81064 276.65011 -180.35949 62.009899 948.29991 -409.81064 0 1425300 -409.8136 -409.8136 -8.9217288 -12.879994 -25.133798 11.248606 -409.8136 0 1425400 -409.81409 -409.81409 3.6798621 0.0065079377 7.1044203 3.9286581 -409.81409 0 1425500 -409.81409 -409.81409 -2.6743237 -4.2418945 2.1060013 -5.8870781 -409.81409 0 1425600 -409.81409 -409.81409 -0.35309166 -0.281914 -0.6987732 -0.078587782 -409.81409 0 1425700 -409.81409 -409.81409 0.0010533929 0.043727073 -0.034503773 -0.0060631205 -409.81409 0 1425800 -409.81409 -409.81409 -0.00024315549 -0.00056495493 -0.00061136668 0.00044685515 -409.81409 0 1425900 -409.81409 -409.81409 -4.3936364e-06 -7.3601476e-06 -2.7754992e-06 -3.0452625e-06 -409.81409 0 1425934 -409.81409 -409.81409 -6.4526402e-06 -2.0837391e-05 -1.8863149e-05 2.0342619e-05 -409.81409 0 Loop time of 0.430461 on 1 procs for 651 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.81063814 -409.814090107 -409.814090107 Force two-norm initial, final = 0.859148 3.07738e-08 Force max component initial, final = 0.812473 1.78606e-08 Final line search alpha, max atom move = 1 1.78606e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34946 | 0.34946 | 0.34946 | 0.0 | 81.18 Neigh | 0.020047 | 0.020047 | 0.020047 | 0.0 | 4.66 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 3.54 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.14 Other | | 0.04497 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425934 -409.75864 -409.75864 183.89653 -155.90303 25.87789 681.71473 -409.75864 0 1426000 -409.76061 -409.76061 6.7547113 7.4724761 6.9879431 5.8037147 -409.76061 0 1426100 -409.76064 -409.76064 0.064987753 -0.2615316 -1.2387175 1.6952123 -409.76064 0 1426200 -409.76064 -409.76064 1.5663498 2.1715313 -0.44365436 2.9711724 -409.76064 0 1426300 -409.76064 -409.76064 -0.036810144 -0.061364089 -0.10598295 0.056916609 -409.76064 0 1426400 -409.76064 -409.76064 -4.7470904e-05 -0.00037981034 -0.00076159328 0.00099899091 -409.76064 0 1426500 -409.76064 -409.76064 -1.4643849e-05 -9.8547828e-06 -1.5010609e-05 -1.9066156e-05 -409.76064 0 1426563 -409.76064 -409.76064 7.3859106e-06 -4.2715538e-06 1.6264578e-05 1.0164708e-05 -409.76064 0 Loop time of 0.408732 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758638154 -409.760637655 -409.760637655 Force two-norm initial, final = 0.625449 1.69613e-08 Force max component initial, final = 0.584226 1.39409e-08 Final line search alpha, max atom move = 1 1.39409e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33199 | 0.33199 | 0.33199 | 0.0 | 81.22 Neigh | 0.019076 | 0.019076 | 0.019076 | 0.0 | 4.67 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 3.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.13 Other | | 0.0426 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426563 -409.71786 -409.71786 143.8032 -118.51729 21.250163 528.67672 -409.71786 0 1426600 -409.71902 -409.71902 1.8633736 -4.9981374 32.898602 -22.310344 -409.71902 0 1426700 -409.71907 -409.71907 0.78137017 0.36921174 1.4232474 0.55165137 -409.71907 0 1426800 -409.71907 -409.71907 -0.76387505 -0.47629443 -2.5314088 0.71607808 -409.71907 0 1426900 -409.71907 -409.71907 -0.0012443346 0.14462369 0.22063658 -0.36899328 -409.71907 0 1427000 -409.71907 -409.71907 0.38701251 0.41031005 0.31789041 0.43283707 -409.71907 0 1427100 -409.71907 -409.71907 -0.00043685873 0.00018330558 -0.0027457411 0.0012518593 -409.71907 0 1427200 -409.71907 -409.71907 1.0849877e-06 7.8073886e-06 7.6074267e-06 -1.2159852e-05 -409.71907 0 1427300 -409.71907 -409.71907 1.0586278e-07 7.3336827e-07 1.2636013e-06 -1.6793813e-06 -409.71907 0 1427400 -409.71907 -409.71907 -1.1861491e-07 -7.3489561e-08 -1.2714993e-07 -1.5520523e-07 -409.71907 0 1427458 -409.71907 -409.71907 3.4807356e-09 3.5988946e-09 2.3316323e-09 4.51168e-09 -409.71907 0 Loop time of 0.586428 on 1 procs for 895 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717861994 -409.719069462 -409.719069462 Force two-norm initial, final = 0.484543 5.82231e-12 Force max component initial, final = 0.453159 3.86697e-12 Final line search alpha, max atom move = 1 3.86697e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48866 | 0.48866 | 0.48866 | 0.0 | 83.33 Neigh | 0.012867 | 0.012867 | 0.012867 | 0.0 | 2.19 Comm | 0.020253 | 0.020253 | 0.020253 | 0.0 | 3.45 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.15 Other | | 0.0636 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427458 -409.68932 -409.68932 101.20232 -77.557639 14.675106 366.48948 -409.68932 0 1427500 -409.68988 -409.68988 -64.495154 -37.27042 -89.572068 -66.642974 -409.68988 0 1427600 -409.68991 -409.68991 0.21783312 0.19916933 0.13021 0.32412002 -409.68991 0 1427700 -409.68991 -409.68991 0.046484482 -0.055830286 0.044449465 0.15083427 -409.68991 0 1427800 -409.68991 -409.68991 -0.0064980905 -0.019295498 -0.1944831 0.19428433 -409.68991 0 1427900 -409.68991 -409.68991 -0.00036231464 0.0014971207 -0.0044333529 0.0018492882 -409.68991 0 1428000 -409.68991 -409.68991 -1.1211052e-06 1.0353156e-05 -7.1040748e-05 5.7324277e-05 -409.68991 0 1428100 -409.68991 -409.68991 1.6561418e-07 4.5018909e-07 2.8159533e-07 -2.3494187e-07 -409.68991 0 1428185 -409.68991 -409.68991 -3.0894418e-09 -4.2065906e-09 -2.6664031e-09 -2.3953318e-09 -409.68991 0 Loop time of 0.482821 on 1 procs for 727 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.689322824 -409.689910994 -409.689910994 Force two-norm initial, final = 0.335143 7.00072e-12 Force max component initial, final = 0.314187 3.60685e-12 Final line search alpha, max atom move = 1 3.60685e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39771 | 0.39771 | 0.39771 | 0.0 | 82.37 Neigh | 0.016293 | 0.016293 | 0.016293 | 0.0 | 3.37 Comm | 0.016838 | 0.016838 | 0.016838 | 0.0 | 3.49 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.14 Other | | 0.05118 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428185 -409.67367 -409.67367 75.285618 6.2676321 7.5874736 212.00175 -409.67367 0 1428200 -409.67385 -409.67385 62.348338 86.684716 25.86891 74.491387 -409.67385 0 1428300 -409.67388 -409.67388 -1.2400972 0.34738965 -1.3706211 -2.6970602 -409.67388 0 1428400 -409.67388 -409.67388 -0.81152736 -1.1672817 0.2072432 -1.4745436 -409.67388 0 1428500 -409.67388 -409.67388 -0.072650969 -0.13164142 0.047525087 -0.13383658 -409.67388 0 1428600 -409.67388 -409.67388 0.41923213 0.64471002 0.038249282 0.5747371 -409.67388 0 1428700 -409.67388 -409.67388 0.0048892586 0.0048959191 0.00061720804 0.0091546487 -409.67388 0 1428800 -409.67388 -409.67388 0.0028774607 -0.0014292259 0.0072173185 0.0028442895 -409.67388 0 1428900 -409.67388 -409.67388 -1.2867622e-05 2.4288288e-05 -0.00014990619 8.7015035e-05 -409.67388 0 1428943 -409.67388 -409.67388 -1.1067846e-05 -4.1744174e-06 -7.9613674e-06 -2.1067754e-05 -409.67388 0 Loop time of 0.474722 on 1 procs for 758 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673673985 -409.67387649 -409.67387649 Force two-norm initial, final = 0.190115 2.32869e-08 Force max component initial, final = 0.181766 1.80631e-08 Final line search alpha, max atom move = 1 1.80631e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39693 | 0.39693 | 0.39693 | 0.0 | 83.61 Neigh | 0.0097599 | 0.0097599 | 0.0097599 | 0.0 | 2.06 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 3.43 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.15 Other | | 0.05091 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428943 -409.67168 -409.67168 27.832789 40.998572 -0.057312485 42.557106 -409.67168 0 1429000 -409.6717 -409.6717 -0.23376296 -0.29884832 -0.12224837 -0.28019219 -409.6717 0 1429100 -409.6717 -409.6717 -0.1717737 -0.10972228 -0.042428633 -0.36317019 -409.6717 0 1429200 -409.6717 -409.6717 -0.11444331 0.08828543 -0.12564835 -0.30596702 -409.6717 0 1429300 -409.6717 -409.6717 -1.1840362 -0.60934988 -1.1819941 -1.7607645 -409.6717 0 1429400 -409.6717 -409.6717 0.016777691 -0.020410766 0.0023537828 0.068390057 -409.6717 0 1429500 -409.6717 -409.6717 0.0034328725 0.0027023604 0.0034543303 0.0041419269 -409.6717 0 1429531 -409.6717 -409.6717 0.0015026391 0.001105258 0.0012938411 0.0021088181 -409.6717 0 Loop time of 0.400623 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.671675971 -409.67170009 -409.67170009 Force two-norm initial, final = 0.0540847 2.39125e-06 Force max component initial, final = 0.0364906 1.80823e-06 Final line search alpha, max atom move = 1 1.80823e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33764 | 0.33764 | 0.33764 | 0.0 | 84.28 Neigh | 0.0033722 | 0.0033722 | 0.0033722 | 0.0 | 0.84 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 3.41 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.15 Other | | 0.04524 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429531 -409.68254 -409.68254 -85.818822 -78.733317 -9.5462358 -169.17691 -409.68254 0 1429600 -409.68268 -409.68268 5.6841584 -0.99562362 11.648202 6.3998965 -409.68268 0 1429700 -409.68268 -409.68268 0.64963534 0.53214155 1.3414302 0.075334249 -409.68268 0 1429800 -409.68268 -409.68268 0.28761057 0.5104024 0.18947902 0.16295029 -409.68268 0 1429900 -409.68268 -409.68268 -0.09330298 -0.02889207 0.023861278 -0.27487815 -409.68268 0 1430000 -409.68268 -409.68268 -0.018977156 -0.099355651 -0.032650842 0.075075025 -409.68268 0 1430100 -409.68268 -409.68268 -0.0010221973 -0.00072578485 -0.00036323643 -0.0019775707 -409.68268 0 1430200 -409.68268 -409.68268 -2.7370356e-05 -0.00011333588 -5.1269912e-05 8.2494728e-05 -409.68268 0 1430300 -409.68268 -409.68268 6.5807595e-08 4.6713952e-07 1.2571122e-06 -1.5268289e-06 -409.68268 0 1430400 -409.68268 -409.68268 -4.9425812e-09 -1.4704205e-09 -2.5471767e-09 -1.0810146e-08 -409.68268 0 1430500 -409.68268 -409.68268 1.0871232e-10 7.9784953e-10 5.0133269e-10 -9.7304526e-10 -409.68268 0 Loop time of 0.6795 on 1 procs for 969 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.682543658 -409.682679386 -409.682679386 Force two-norm initial, final = 0.166267 1.65282e-12 Force max component initial, final = 0.145064 8.34337e-13 Final line search alpha, max atom move = 1 8.34337e-13 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56759 | 0.56759 | 0.56759 | 0.0 | 83.53 Neigh | 0.0090544 | 0.0090544 | 0.0090544 | 0.0 | 1.33 Comm | 0.023749 | 0.023749 | 0.023749 | 0.0 | 3.50 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.16 Other | | 0.07786 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430500 -409.70701 -409.70701 -80.085906 72.575829 -15.576666 -297.25688 -409.70701 0 1430600 -409.70742 -409.70742 6.1183998 8.5142672 3.3098922 6.5310401 -409.70742 0 1430700 -409.70742 -409.70742 -0.42288559 -1.4828489 -0.72887857 0.94307073 -409.70742 0 1430800 -409.70742 -409.70742 -0.12449709 -0.15769443 -0.082500571 -0.13329627 -409.70742 0 1430900 -409.70742 -409.70742 0.0019609032 0.053344233 -0.042329126 -0.0051323974 -409.70742 0 1431000 -409.70742 -409.70742 -0.0016936934 -0.0039133771 -0.00071327211 -0.00045443099 -409.70742 0 1431034 -409.70742 -409.70742 -9.9679906e-07 1.7035003e-05 2.3072828e-05 -4.3098228e-05 -409.70742 0 Loop time of 0.366148 on 1 procs for 534 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.707013293 -409.70741766 -409.70741766 Force two-norm initial, final = 0.273662 9.43415e-08 Force max component initial, final = 0.254869 3.69539e-08 Final line search alpha, max atom move = 1 3.69539e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29519 | 0.29519 | 0.29519 | 0.0 | 80.62 Neigh | 0.017075 | 0.017075 | 0.017075 | 0.0 | 4.66 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 3.64 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.14 Other | | 0.03993 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431034 -409.74371 -409.74371 -123.69888 102.99033 -22.266712 -451.82025 -409.74371 0 1431100 -409.74462 -409.74462 -40.680526 -42.81543 -35.167952 -44.058196 -409.74462 0 1431200 -409.74464 -409.74464 -0.54379981 -0.39658941 -0.17251318 -1.0622968 -409.74464 0 1431300 -409.74464 -409.74464 0.047746642 -0.61725631 -0.49135986 1.2518561 -409.74464 0 1431400 -409.74464 -409.74464 0.10858458 0.11477042 0.78410575 -0.57312245 -409.74464 0 1431500 -409.74464 -409.74464 0.0027463535 0.026273591 -0.012840137 -0.0051943937 -409.74464 0 1431589 -409.74464 -409.74464 -0.0001247692 -1.6209737e-05 -0.00029552929 -6.2568579e-05 -409.74464 0 Loop time of 0.39972 on 1 procs for 555 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743709393 -409.744642729 -409.744642729 Force two-norm initial, final = 0.414357 4.39837e-07 Force max component initial, final = 0.387357 2.53336e-07 Final line search alpha, max atom move = 1 2.53336e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32007 | 0.32007 | 0.32007 | 0.0 | 80.07 Neigh | 0.020041 | 0.020041 | 0.020041 | 0.0 | 5.01 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 3.69 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.14 Other | | 0.04417 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431589 -409.7923 -409.7923 -161.04022 137.18215 -27.160327 -593.14248 -409.7923 0 1431600 -409.79367 -409.79367 -30.619257 -74.382658 65.36657 -82.841682 -409.79367 0 1431700 -409.79392 -409.79392 -0.64440848 4.6521862 -1.8630701 -4.7223415 -409.79392 0 1431800 -409.79393 -409.79393 -0.88147336 -1.2628236 -1.1574551 -0.2241414 -409.79393 0 1431900 -409.79393 -409.79393 0.38095 0.51911299 0.23744062 0.38629639 -409.79393 0 1432000 -409.79393 -409.79393 0.041508799 0.0095651012 0.088635166 0.026326131 -409.79393 0 1432100 -409.79393 -409.79393 -0.00090505291 -0.00080464594 -0.00040844523 -0.0015020676 -409.79393 0 1432200 -409.79393 -409.79393 1.6178166e-05 2.4548552e-05 4.4511682e-06 1.9534779e-05 -409.79393 0 1432300 -409.79393 -409.79393 -1.5695513e-08 1.3670729e-07 8.2675847e-08 -2.6646968e-07 -409.79393 0 1432400 -409.79393 -409.79393 1.2294058e-11 -9.9750679e-10 2.2183226e-09 -1.1839336e-09 -409.79393 0 1432455 -409.79393 -409.79393 -5.6599114e-09 3.1582169e-09 -8.6736384e-09 -1.1464313e-08 -409.79393 0 Loop time of 0.62467 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.792297332 -409.793926659 -409.793926659 Force two-norm initial, final = 0.54433 1.36729e-11 Force max component initial, final = 0.508447 9.82811e-12 Final line search alpha, max atom move = 1 9.82811e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50858 | 0.50858 | 0.50858 | 0.0 | 81.42 Neigh | 0.022196 | 0.022196 | 0.022196 | 0.0 | 3.55 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 3.59 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.14 Other | | 0.07038 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432455 -409.85204 -409.85204 -194.31749 165.78032 -29.729234 -719.00354 -409.85204 0 1432500 -409.8544 -409.8544 61.955095 44.040197 79.589922 62.235167 -409.8544 0 1432600 -409.85447 -409.85447 -3.2913929 -1.0067965 -0.99448541 -7.8728967 -409.85447 0 1432700 -409.85447 -409.85447 -0.8413255 2.0803778 -2.7267728 -1.8775815 -409.85447 0 1432800 -409.85447 -409.85447 1.0235316 0.90085211 0.14676174 2.0229809 -409.85447 0 1432900 -409.85447 -409.85447 0.14316778 -0.054396183 0.30137851 0.18252102 -409.85447 0 1433000 -409.85447 -409.85447 0.016811731 -0.018115344 0.0061157569 0.062434781 -409.85447 0 1433074 -409.85447 -409.85447 0.02085727 0.021688184 0.022799277 0.018084349 -409.85447 0 Loop time of 0.443812 on 1 procs for 619 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.852035511 -409.854469311 -409.854469311 Force two-norm initial, final = 0.659865 3.33924e-05 Force max component initial, final = 0.616227 1.95369e-05 Final line search alpha, max atom move = 1 1.95369e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3486 | 0.3486 | 0.3486 | 0.0 | 78.55 Neigh | 0.031115 | 0.031115 | 0.031115 | 0.0 | 7.01 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 3.69 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.14 Other | | 0.047 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433074 -409.92207 -409.92207 -201.86722 185.5439 19.476054 -810.62161 -409.92207 0 1433100 -409.92499 -409.92499 -92.504416 -178.87331 -25.681433 -72.958502 -409.92499 0 1433200 -409.92528 -409.92528 1.9951393 2.1835495 1.0623826 2.7394857 -409.92528 0 1433300 -409.92528 -409.92528 0.96099613 0.35851951 2.1483058 0.37616304 -409.92528 0 1433400 -409.92528 -409.92528 0.054130426 0.049945695 0.13211326 -0.019667681 -409.92528 0 1433500 -409.92528 -409.92528 -0.052335411 0.0026389551 -0.085821759 -0.073823429 -409.92528 0 1433583 -409.92528 -409.92528 0.0074884584 0.0081503214 0.008676033 0.0056390207 -409.92528 0 Loop time of 0.357939 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.922073735 -409.925279215 -409.925279215 Force two-norm initial, final = 0.743783 1.40923e-05 Force max component initial, final = 0.694603 7.43272e-06 Final line search alpha, max atom move = 1 7.43272e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28824 | 0.28824 | 0.28824 | 0.0 | 80.53 Neigh | 0.016664 | 0.016664 | 0.016664 | 0.0 | 4.66 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 3.65 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.13 Other | | 0.0394 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433583 -410.00287 -410.00287 -296.62331 140.10843 -12.969595 -1017.0088 -410.00287 0 1433600 -410.00686 -410.00686 -72.669279 30.444371 -335.93807 87.485859 -410.00686 0 1433700 -410.00746 -410.00746 -39.962548 -17.987785 -44.203418 -57.696442 -410.00746 0 1433800 -410.0075 -410.0075 0.41540913 3.3238414 -1.3059352 -0.77167881 -410.0075 0 1433900 -410.0075 -410.0075 -0.00043378386 -0.16752516 -0.24990675 0.41613056 -410.0075 0 1434000 -410.0075 -410.0075 0.033627224 0.13588907 -0.10968152 0.074674123 -410.0075 0 1434100 -410.0075 -410.0075 0.0063920938 0.0050751361 0.0086970289 0.0054041165 -410.0075 0 1434200 -410.0075 -410.0075 6.7782743e-05 0.00013094617 5.041059e-05 2.1991463e-05 -410.0075 0 1434300 -410.0075 -410.0075 1.5672966e-07 8.8330241e-07 1.5892839e-06 -2.0023973e-06 -410.0075 0 1434383 -410.0075 -410.0075 1.5088331e-07 1.8751541e-07 2.7772132e-07 -1.2586784e-08 -410.0075 0 Loop time of 0.569246 on 1 procs for 800 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.002871238 -410.007497992 -410.007497992 Force two-norm initial, final = 0.913921 2.93521e-10 Force max component initial, final = 0.871244 2.37837e-10 Final line search alpha, max atom move = 1 2.37837e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45149 | 0.45149 | 0.45149 | 0.0 | 79.31 Neigh | 0.034015 | 0.034015 | 0.034015 | 0.0 | 5.98 Comm | 0.020873 | 0.020873 | 0.020873 | 0.0 | 3.67 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.14 Other | | 0.06194 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434383 -410.09213 -410.09213 -270.40493 185.8934 -21.666025 -975.44218 -410.09213 0 1434400 -410.09624 -410.09624 27.773324 16.177057 27.183235 39.95968 -410.09624 0 1434500 -410.0968 -410.0968 -4.9727946 -12.836619 -0.54912399 -1.532641 -410.0968 0 1434600 -410.09681 -410.09681 -2.515849 -3.1058214 -3.748841 -0.69288464 -410.09681 0 1434700 -410.09681 -410.09681 0.4119045 -0.054248872 1.0222204 0.26774196 -410.09681 0 1434800 -410.09681 -410.09681 0.0076483774 -0.018788214 0.024873289 0.016860057 -410.09681 0 1434829 -410.09681 -410.09681 -0.00010493793 0.00047206717 0.00030815248 -0.0010950334 -410.09681 0 Loop time of 0.332316 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.09213148 -410.096811581 -410.096811581 Force two-norm initial, final = 0.888937 2.365e-06 Force max component initial, final = 0.835358 9.37955e-07 Final line search alpha, max atom move = 1 9.37955e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25803 | 0.25803 | 0.25803 | 0.0 | 77.65 Neigh | 0.025736 | 0.025736 | 0.025736 | 0.0 | 7.74 Comm | 0.012439 | 0.012439 | 0.012439 | 0.0 | 3.74 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.13 Other | | 0.03557 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434829 -410.18233 -410.18233 -269.78199 166.73511 -3.3650996 -972.71597 -410.18233 0 1434900 -410.18699 -410.18699 -19.30483 -43.804138 -0.73091803 -13.379434 -410.18699 0 1435000 -410.18707 -410.18707 -1.314279 -2.8228289 0.77396727 -1.8939755 -410.18707 0 1435100 -410.18707 -410.18707 -0.94318451 -2.3877508 0.73115199 -1.1729547 -410.18707 0 1435200 -410.18708 -410.18708 -0.22055269 0.86225555 1.0076601 -2.5315737 -410.18708 0 1435300 -410.18708 -410.18708 0.13801469 0.15827619 0.14896317 0.1068047 -410.18708 0 1435400 -410.18708 -410.18708 0.0027424925 -0.00020128835 -0.00065881256 0.0090875784 -410.18708 0 1435500 -410.18708 -410.18708 0.00086859048 0.0070360488 -0.0049964491 0.00056617168 -410.18708 0 1435600 -410.18708 -410.18708 -5.039884e-08 1.7844651e-08 1.3135721e-08 -1.8217689e-07 -410.18708 0 1435700 -410.18708 -410.18708 -3.9168933e-10 4.6282839e-09 -6.8520921e-09 1.0487402e-09 -410.18708 0 1435713 -410.18708 -410.18708 4.3406139e-09 2.6217695e-09 9.2030388e-09 1.1970333e-09 -410.18708 0 Loop time of 0.621733 on 1 procs for 884 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182331507 -410.187075343 -410.187075343 Force two-norm initial, final = 0.88414 1.01092e-11 Force max component initial, final = 0.8328 7.87743e-12 Final line search alpha, max atom move = 1 7.87743e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49889 | 0.49889 | 0.49889 | 0.0 | 80.24 Neigh | 0.030674 | 0.030674 | 0.030674 | 0.0 | 4.93 Comm | 0.022653 | 0.022653 | 0.022653 | 0.0 | 3.64 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.15 Other | | 0.06844 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435713 -410.26852 -410.26852 -231.79004 157.92455 -27.983967 -825.31071 -410.26852 0 1435800 -410.27285 -410.27285 -1.5607963 8.8200117 -4.7009755 -8.801425 -410.27285 0 1435900 -410.2729 -410.2729 -0.90520832 -0.44281067 0.025614337 -2.2984286 -410.2729 0 1436000 -410.2729 -410.2729 -0.023527451 -0.74918809 0.29887351 0.37973223 -410.2729 0 1436100 -410.2729 -410.2729 5.4261132e-05 -7.7324098e-05 -0.00017495109 0.00041505859 -410.2729 0 1436200 -410.2729 -410.2729 2.0791059e-08 1.0065774e-07 -2.1801872e-08 -1.6482687e-08 -410.2729 0 1436232 -410.2729 -410.2729 -8.1793748e-08 -2.5974639e-09 -2.1972402e-07 -2.3059763e-08 -410.2729 0 Loop time of 0.403235 on 1 procs for 519 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268521235 -410.272901757 -410.272901757 Force two-norm initial, final = 0.759834 1.91002e-10 Force max component initial, final = 0.706415 1.88032e-10 Final line search alpha, max atom move = 1 1.88032e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31786 | 0.31786 | 0.31786 | 0.0 | 78.83 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 6.06 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.74 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.14 Other | | 0.04521 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436232 -410.34523 -410.34523 -177.53522 108.58589 52.258248 -693.44979 -410.34523 0 1436300 -410.34805 -410.34805 -1.4456555 -3.5742322 -2.0551569 1.2924226 -410.34805 0 1436400 -410.34812 -410.34812 -0.88646196 -4.5936714 -1.65201 3.5862955 -410.34812 0 1436500 -410.34812 -410.34812 0.20000819 -0.16758436 0.24749517 0.52011377 -410.34812 0 1436600 -410.34812 -410.34812 -0.20884921 -0.19178435 -1.1257458 0.6909825 -410.34812 0 1436700 -410.34812 -410.34812 -0.28691363 -0.40878902 -0.28422627 -0.1677256 -410.34812 0 1436800 -410.34812 -410.34812 -0.0010767686 0.0033240061 -0.0030964 -0.0034579121 -410.34812 0 1436862 -410.34812 -410.34812 -2.831562e-06 -4.6145409e-05 0.00032676395 -0.00028911323 -410.34812 0 Loop time of 0.462754 on 1 procs for 630 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345228193 -410.348124986 -410.348124986 Force two-norm initial, final = 0.637997 3.79392e-07 Force max component initial, final = 0.593393 2.79567e-07 Final line search alpha, max atom move = 1 2.79567e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36658 | 0.36658 | 0.36658 | 0.0 | 79.22 Neigh | 0.026643 | 0.026643 | 0.026643 | 0.0 | 5.76 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 3.71 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.15 Other | | 0.05154 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436862 -410.40449 -410.40449 -149.73424 4.132499 69.289525 -522.62475 -410.40449 0 1436900 -410.4061 -410.4061 -17.162076 -23.77025 -11.006378 -16.709601 -410.4061 0 1437000 -410.40616 -410.40616 2.5977354 3.0221053 7.0616853 -2.2905844 -410.40616 0 1437100 -410.40617 -410.40617 -1.8770381 -1.6026902 -0.20063906 -3.8277851 -410.40617 0 1437200 -410.40617 -410.40617 -1.0811036 0.021821026 -3.0457233 -0.21940843 -410.40617 0 1437300 -410.40617 -410.40617 -0.11605485 0.0032957419 -0.25640711 -0.095053195 -410.40617 0 1437400 -410.40617 -410.40617 -0.053720917 -0.075192586 -0.025922366 -0.060047799 -410.40617 0 1437500 -410.40617 -410.40617 -0.00093253643 -0.00012677358 0.00044092023 -0.003111756 -410.40617 0 1437600 -410.40617 -410.40617 -5.6452941e-06 -5.8408418e-05 5.040682e-05 -8.9342846e-06 -410.40617 0 1437700 -410.40617 -410.40617 5.5752291e-08 6.8447414e-07 1.2889543e-07 -6.4611269e-07 -410.40617 0 1437800 -410.40617 -410.40617 8.2941559e-09 1.1638734e-08 4.9750448e-09 8.2686887e-09 -410.40617 0 1437826 -410.40617 -410.40617 7.3646042e-09 3.2677441e-09 6.5331116e-09 1.2292957e-08 -410.40617 0 Loop time of 0.689693 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404486593 -410.406169071 -410.406169071 Force two-norm initial, final = 0.479748 1.36654e-11 Force max component initial, final = 0.447144 1.05191e-11 Final line search alpha, max atom move = 1 1.05191e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53767 | 0.53767 | 0.53767 | 0.0 | 77.96 Neigh | 0.051675 | 0.051675 | 0.051675 | 0.0 | 7.49 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 3.74 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.14 Other | | 0.07341 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437826 -410.4424 -410.4424 -103.52138 -94.318019 108.37683 -324.62297 -410.4424 0 1437900 -410.44306 -410.44306 1.9618021 2.8701995 1.9981557 1.017051 -410.44306 0 1438000 -410.44306 -410.44306 -0.41882241 -0.45076637 -0.63494906 -0.17075179 -410.44306 0 1438100 -410.44306 -410.44306 0.22609469 0.26676034 0.64647921 -0.2349555 -410.44306 0 1438200 -410.44306 -410.44306 -0.87416709 -1.1801847 -0.52225825 -0.92005828 -410.44306 0 1438300 -410.44306 -410.44306 -0.010854553 -0.0064344984 -0.019741747 -0.006387414 -410.44306 0 1438400 -410.44306 -410.44306 -0.0010622674 -0.00039161771 -0.0025715675 -0.00022361695 -410.44306 0 1438500 -410.44306 -410.44306 -4.4965202e-05 -8.6283842e-05 9.1574756e-05 -0.00014018652 -410.44306 0 1438544 -410.44306 -410.44306 -3.0241659e-05 -5.2863344e-05 -3.6921311e-06 -3.4169503e-05 -410.44306 0 Loop time of 0.471721 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442399484 -410.443064584 -410.443064584 Force two-norm initial, final = 0.320868 5.40656e-08 Force max component initial, final = 0.277698 4.5219e-08 Final line search alpha, max atom move = 1 4.5219e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39203 | 0.39203 | 0.39203 | 0.0 | 83.11 Neigh | 0.0093782 | 0.0093782 | 0.0093782 | 0.0 | 1.99 Comm | 0.016493 | 0.016493 | 0.016493 | 0.0 | 3.50 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.15 Other | | 0.05299 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438544 -410.45461 -410.45461 -37.135488 -170.83832 172.3001 -112.86824 -410.45461 0 1438600 -410.45471 -410.45471 2.6586131 4.1105007 -1.2251526 5.0904912 -410.45471 0 1438700 -410.45472 -410.45472 1.0987337 -0.80101786 1.4566609 2.6405582 -410.45472 0 1438800 -410.45472 -410.45472 0.94826759 2.7665398 0.064851998 0.013410942 -410.45472 0 1438900 -410.45472 -410.45472 1.1643028 1.2570183 1.1386069 1.0972833 -410.45472 0 1439000 -410.45472 -410.45472 -0.054007381 0.3100292 -0.25693613 -0.21511522 -410.45472 0 1439100 -410.45472 -410.45472 -0.0012682093 -0.023580681 0.024722352 -0.0049462989 -410.45472 0 1439200 -410.45472 -410.45472 0.00036328773 0.0004110427 0.00035929501 0.00031952549 -410.45472 0 1439300 -410.45472 -410.45472 -7.0750799e-06 -5.6038731e-06 -8.6713339e-06 -6.9500326e-06 -410.45472 0 1439354 -410.45472 -410.45472 -4.658827e-08 -4.412464e-08 -3.5731383e-08 -5.9908788e-08 -410.45472 0 Loop time of 0.551168 on 1 procs for 810 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454607593 -410.454718242 -410.454718242 Force two-norm initial, final = 0.231829 7.19288e-11 Force max component initial, final = 0.147381 5.12458e-11 Final line search alpha, max atom move = 1 5.12458e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46374 | 0.46374 | 0.46374 | 0.0 | 84.14 Neigh | 0.0034041 | 0.0034041 | 0.0034041 | 0.0 | 0.62 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 3.47 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.15 Other | | 0.06391 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439354 -410.44209 -410.44209 34.918703 -242.34912 205.56976 141.53548 -410.44209 0 1439400 -410.44225 -410.44225 -2.3735947 -1.6204414 -1.7540897 -3.7462531 -410.44225 0 1439500 -410.44226 -410.44226 -0.15239223 -0.11844437 -0.086726488 -0.25200584 -410.44226 0 1439600 -410.44226 -410.44226 -0.12956239 -0.090322244 -0.19105385 -0.10731107 -410.44226 0 1439700 -410.44226 -410.44226 -0.33488711 0.30328523 -0.85693315 -0.45101342 -410.44226 0 1439800 -410.44226 -410.44226 -0.0017709358 0.0015107728 -0.0020437172 -0.0047798628 -410.44226 0 1439900 -410.44226 -410.44226 -2.3708437e-06 -6.911892e-06 -3.2816103e-06 3.080971e-06 -410.44226 0 1439999 -410.44226 -410.44226 2.980109e-07 -1.30277e-06 4.0153283e-06 -1.8185256e-06 -410.44226 0 Loop time of 0.448906 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442090505 -410.442256118 -410.442256118 Force two-norm initial, final = 0.300858 4.0323e-09 Force max component initial, final = 0.207294 3.43401e-09 Final line search alpha, max atom move = 1 3.43401e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37466 | 0.37466 | 0.37466 | 0.0 | 83.46 Neigh | 0.0057211 | 0.0057211 | 0.0057211 | 0.0 | 1.27 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 3.57 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.14 Other | | 0.05173 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439999 -410.40954 -410.40954 48.051174 -305.00495 199.11638 250.04209 -410.40954 0 1440000 -410.40961 -410.40961 -109.03616 -111.16042 -65.028162 -150.9199 -410.40961 0 1440100 -410.41005 -410.41005 0.87334571 0.91288915 0.90068103 0.80646695 -410.41005 0 1440200 -410.41005 -410.41005 -0.96497337 -0.99849942 -1.4102511 -0.48616957 -410.41005 0 1440300 -410.41005 -410.41005 -0.00021085693 0.017841615 -0.020571686 0.0020974996 -410.41005 0 1440317 -410.41005 -410.41005 0.0082673517 0.016819146 0.014928553 -0.0069456437 -410.41005 0 Loop time of 0.217887 on 1 procs for 318 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409542676 -410.410053593 -410.410053593 Force two-norm initial, final = 0.389043 2.40583e-05 Force max component initial, final = 0.260893 1.43911e-05 Final line search alpha, max atom move = 1 1.43911e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17485 | 0.17485 | 0.17485 | 0.0 | 80.25 Neigh | 0.011157 | 0.011157 | 0.011157 | 0.0 | 5.12 Comm | 0.007899 | 0.007899 | 0.007899 | 0.0 | 3.63 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.14 Other | | 0.02362 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440317 -410.36323 -410.36323 99.700802 -329.0737 209.98204 418.19407 -410.36323 0 1440400 -410.36449 -410.36449 -2.0662778 -6.8733618 -1.0991333 1.7736617 -410.36449 0 1440500 -410.3645 -410.3645 2.5976464 3.0658718 3.1490436 1.5780237 -410.3645 0 1440600 -410.3645 -410.3645 0.62509552 1.1688835 0.10585263 0.60055041 -410.3645 0 1440700 -410.3645 -410.3645 0.7913491 0.88994146 1.0430774 0.44102844 -410.3645 0 1440800 -410.3645 -410.3645 -0.022728922 0.22453059 -0.15236905 -0.1403483 -410.3645 0 1440888 -410.3645 -410.3645 -0.038280747 -0.019272498 -0.050299125 -0.045270617 -410.3645 0 Loop time of 0.423657 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363232421 -410.364497031 -410.364497031 Force two-norm initial, final = 0.507869 6.05437e-05 Force max component initial, final = 0.357727 4.30241e-05 Final line search alpha, max atom move = 1 4.30241e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3368 | 0.3368 | 0.3368 | 0.0 | 79.50 Neigh | 0.023851 | 0.023851 | 0.023851 | 0.0 | 5.63 Comm | 0.015659 | 0.015659 | 0.015659 | 0.0 | 3.70 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.15 Other | | 0.04664 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440888 -410.40934 -410.40934 -93.909897 -8.9971728 108.70869 -381.44121 -410.40934 0 1440900 -410.41014 -410.41014 -19.756574 -78.639675 -28.647192 48.017144 -410.41014 0 1441000 -410.41039 -410.41039 -21.396223 -36.341009 -7.2978635 -20.549798 -410.41039 0 1441100 -410.4104 -410.4104 -0.42046222 -0.47933385 -1.5707204 0.78866764 -410.4104 0 1441200 -410.4104 -410.4104 0.97088895 0.81362508 1.5613362 0.53770555 -410.4104 0 1441300 -410.4104 -410.4104 -0.041916458 -0.070421364 -0.021315113 -0.034012896 -410.4104 0 1441400 -410.4104 -410.4104 -0.00066795455 0.0040354893 -0.0046397448 -0.0013996082 -410.4104 0 1441500 -410.4104 -410.4104 -0.0017451652 -0.0014600083 -0.0006244344 -0.003151053 -410.4104 0 1441600 -410.4104 -410.4104 -1.2716641e-06 -1.1907335e-06 -2.5099932e-06 -1.142656e-07 -410.4104 0 1441700 -410.4104 -410.4104 2.3845657e-08 3.5404007e-09 1.625319e-08 5.1743381e-08 -410.4104 0 1441793 -410.4104 -410.4104 -3.1559256e-09 -5.5663873e-09 1.548581e-09 -5.4499704e-09 -410.4104 0 Loop time of 0.632081 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409343709 -410.410399205 -410.410399205 Force two-norm initial, final = 0.361547 7.08757e-12 Force max component initial, final = 0.326325 4.76144e-12 Final line search alpha, max atom move = 1 4.76144e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51466 | 0.51466 | 0.51466 | 0.0 | 81.42 Neigh | 0.023204 | 0.023204 | 0.023204 | 0.0 | 3.67 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 3.59 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.14 Other | | 0.07046 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441793 -410.3613 -410.3613 103.68376 -344.84302 227.14535 428.74895 -410.3613 0 1441800 -410.36221 -410.36221 -7.074245 31.914497 -2.8685464 -50.268686 -410.36221 0 1441900 -410.3626 -410.3626 2.8036021 7.5782804 0.027199438 0.80532648 -410.3626 0 1442000 -410.36261 -410.36261 -0.79763139 -3.3864794 -0.69897207 1.6925573 -410.36261 0 1442100 -410.36261 -410.36261 -0.0058094339 0.01051812 0.014990064 -0.042936486 -410.36261 0 1442200 -410.36261 -410.36261 1.0765524e-07 2.4187706e-06 1.1930731e-06 -3.288878e-06 -410.36261 0 1442215 -410.36261 -410.36261 -9.1104488e-08 -5.9760072e-07 -3.1130257e-06 3.437313e-06 -410.36261 0 Loop time of 0.307076 on 1 procs for 422 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361298853 -410.362608447 -410.362608447 Force two-norm initial, final = 0.528103 4.00616e-09 Force max component initial, final = 0.366754 2.93989e-09 Final line search alpha, max atom move = 1 2.93989e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2384 | 0.2384 | 0.2384 | 0.0 | 77.64 Neigh | 0.024212 | 0.024212 | 0.024212 | 0.0 | 7.88 Comm | 0.011437 | 0.011437 | 0.011437 | 0.0 | 3.72 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.04 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.14 Other | | 0.03246 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442215 -410.31098 -410.31098 112.2898 -321.24501 203.38492 454.72949 -410.31098 0 1442300 -410.31224 -410.31224 19.250737 18.446295 32.006387 7.2995294 -410.31224 0 1442400 -410.31225 -410.31225 0.32841989 -0.34351468 -1.2090273 2.5378017 -410.31225 0 1442500 -410.31225 -410.31225 0.065560011 0.13736813 0.28594666 -0.22663475 -410.31225 0 1442600 -410.31225 -410.31225 -0.29841477 -0.67936641 0.051773912 -0.26765181 -410.31225 0 1442700 -410.31225 -410.31225 8.6100079e-05 0.0017028305 -0.00047913705 -0.00096539323 -410.31225 0 1442800 -410.31225 -410.31225 1.3922313e-06 7.5095468e-06 5.7569542e-05 -6.0902394e-05 -410.31225 0 1442895 -410.31225 -410.31225 -7.887338e-07 -1.1809742e-06 3.4433209e-07 -1.5295593e-06 -410.31225 0 Loop time of 0.500771 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310975213 -410.312248488 -410.312248488 Force two-norm initial, final = 0.527813 2.91148e-09 Force max component initial, final = 0.389025 1.30839e-09 Final line search alpha, max atom move = 1 1.30839e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40842 | 0.40842 | 0.40842 | 0.0 | 81.56 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 3.40 Comm | 0.017895 | 0.017895 | 0.017895 | 0.0 | 3.57 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.15 Other | | 0.05655 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442895 -410.26285 -410.26285 154.11788 -272.35497 200.19491 534.51369 -410.26285 0 1442900 -410.26379 -410.26379 -279.39334 -226.14048 -225.38733 -386.65221 -410.26379 0 1443000 -410.26421 -410.26421 0.13990886 -0.2287428 -1.1712614 1.8197308 -410.26421 0 1443100 -410.26422 -410.26422 -0.015637454 0.48834745 -0.30843765 -0.22682216 -410.26422 0 1443200 -410.26422 -410.26422 -0.0014336332 -0.0034866987 0.00024731453 -0.0010615155 -410.26422 0 1443300 -410.26422 -410.26422 -1.8173226e-07 2.5761272e-07 1.3271548e-06 -2.1299643e-06 -410.26422 0 1443400 -410.26422 -410.26422 -5.2409512e-09 1.4537153e-08 -9.6489303e-09 -2.0611076e-08 -410.26422 0 1443496 -410.26422 -410.26422 -3.1663043e-09 -1.1776039e-09 -4.5660339e-09 -3.7552752e-09 -410.26422 0 Loop time of 0.443235 on 1 procs for 601 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.262851946 -410.264215468 -410.264215468 Force two-norm initial, final = 0.560443 5.70672e-12 Force max component initial, final = 0.457324 3.90674e-12 Final line search alpha, max atom move = 1 3.90674e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35831 | 0.35831 | 0.35831 | 0.0 | 80.84 Neigh | 0.019316 | 0.019316 | 0.019316 | 0.0 | 4.36 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.56 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.14 Other | | 0.04909 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443496 -410.22154 -410.22154 154.97421 -175.33424 167.71575 472.54111 -410.22154 0 1443500 -410.22177 -410.22177 -306.38377 -396.97121 -597.41294 75.232828 -410.22177 0 1443600 -410.22259 -410.22259 -4.0913816 -2.265384 -2.8113399 -7.1974208 -410.22259 0 1443700 -410.22259 -410.22259 -0.83708125 0.73522432 -1.238574 -2.007894 -410.22259 0 1443800 -410.22259 -410.22259 0.10568419 1.0224993 -0.47902728 -0.22641948 -410.22259 0 1443900 -410.22259 -410.22259 -0.044010569 -0.053644534 -0.044673773 -0.033713401 -410.22259 0 1444000 -410.22259 -410.22259 -0.037376731 -0.0086984672 -0.059873555 -0.043558172 -410.22259 0 1444071 -410.22259 -410.22259 0.00034660838 0.0014539804 -0.0027591134 0.0023449582 -410.22259 0 Loop time of 0.393963 on 1 procs for 575 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221540908 -410.222594133 -410.222594133 Force two-norm initial, final = 0.472446 3.3688e-06 Force max component initial, final = 0.404352 2.36112e-06 Final line search alpha, max atom move = 1 2.36112e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3139 | 0.3139 | 0.3139 | 0.0 | 79.68 Neigh | 0.023432 | 0.023432 | 0.023432 | 0.0 | 5.95 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 3.68 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.14 Other | | 0.04149 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444071 -410.19019 -410.19019 123.56222 -123.14415 124.65589 369.17494 -410.19019 0 1444100 -410.19079 -410.19079 -2.9835643 3.4524821 0.18619754 -12.589373 -410.19079 0 1444200 -410.19083 -410.19083 -1.1812194 -2.7122111 0.8767999 -1.7082471 -410.19083 0 1444300 -410.19083 -410.19083 1.1960058 2.1887609 0.71758636 0.68167012 -410.19083 0 1444400 -410.19083 -410.19083 -0.24801425 -0.85626838 -0.073158932 0.18538456 -410.19083 0 1444500 -410.19083 -410.19083 0.027449665 0.12389133 -0.09918165 0.057639317 -410.19083 0 1444600 -410.19083 -410.19083 0.013865451 0.01430633 0.031417555 -0.0041275322 -410.19083 0 1444700 -410.19083 -410.19083 0.0064501286 0.0032575119 0.010539969 0.0055529051 -410.19083 0 1444800 -410.19083 -410.19083 -0.00013022321 -0.0053462901 0.0050623298 -0.00010670934 -410.19083 0 1444900 -410.19083 -410.19083 -3.7184703e-06 -3.5217425e-05 2.2463221e-05 1.5987928e-06 -410.19083 0 1444966 -410.19083 -410.19083 1.0884331e-07 1.2046915e-07 1.0533068e-07 1.007301e-07 -410.19083 0 Loop time of 0.623211 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190190547 -410.190832765 -410.190832765 Force two-norm initial, final = 0.363797 1.64551e-10 Force max component initial, final = 0.315943 1.0312e-10 Final line search alpha, max atom move = 1 1.0312e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51002 | 0.51002 | 0.51002 | 0.0 | 81.84 Neigh | 0.020491 | 0.020491 | 0.020491 | 0.0 | 3.29 Comm | 0.022073 | 0.022073 | 0.022073 | 0.0 | 3.54 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.14 Other | | 0.06956 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444966 -410.16915 -410.16915 91.548871 -50.602707 76.36739 248.88193 -410.16915 0 1445000 -410.16942 -410.16942 -3.7606136 20.375139 -0.85009244 -30.806887 -410.16942 0 1445100 -410.16944 -410.16944 0.33029094 0.32515785 0.27515445 0.39056052 -410.16944 0 1445200 -410.16944 -410.16944 0.1599193 0.2666156 0.34082639 -0.1276841 -410.16944 0 1445300 -410.16944 -410.16944 0.077180009 -0.094327391 0.0036450469 0.32222237 -410.16944 0 1445400 -410.16944 -410.16944 -5.7315527e-05 0.0029618597 0.00058674665 -0.0037205529 -410.16944 0 1445500 -410.16944 -410.16944 -0.00014175234 -0.00015460591 -0.00016060172 -0.00011004939 -410.16944 0 1445575 -410.16944 -410.16944 -8.8942563e-05 -0.00011543726 -7.4325301e-05 -7.706513e-05 -410.16944 0 Loop time of 0.426001 on 1 procs for 609 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169151132 -410.169435994 -410.169435994 Force two-norm initial, final = 0.23649 1.35394e-07 Force max component initial, final = 0.213018 9.88145e-08 Final line search alpha, max atom move = 1 9.88145e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35238 | 0.35238 | 0.35238 | 0.0 | 82.72 Neigh | 0.010331 | 0.010331 | 0.010331 | 0.0 | 2.43 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 3.56 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.15 Other | | 0.04741 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445575 -410.16031 -410.16031 52.165985 8.6867639 32.779168 115.03202 -410.16031 0 1445600 -410.16037 -410.16037 9.679949 11.787176 3.8745145 13.378157 -410.16037 0 1445700 -410.16038 -410.16038 -0.37624594 -1.6714746 -1.8279313 2.3706681 -410.16038 0 1445800 -410.16038 -410.16038 -3.8194365e-05 -0.0077609161 -0.012877183 0.020523516 -410.16038 0 1445850 -410.16038 -410.16038 0.01948733 0.015137832 0.019368726 0.023955432 -410.16038 0 Loop time of 0.195987 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.160308454 -410.160378325 -410.160378325 Force two-norm initial, final = 0.107674 2.96027e-05 Force max component initial, final = 0.0984633 2.0505e-05 Final line search alpha, max atom move = 1 2.0505e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15923 | 0.15923 | 0.15923 | 0.0 | 81.24 Neigh | 0.0080955 | 0.0080955 | 0.0080955 | 0.0 | 4.13 Comm | 0.0069957 | 0.0069957 | 0.0069957 | 0.0 | 3.57 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.15 Other | | 0.02134 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445850 -410.1631 -410.1631 -29.169505 -26.610799 -15.13368 -45.764035 -410.1631 0 1445900 -410.16312 -410.16312 -2.9116626 0.7705826 -1.4781621 -8.0274084 -410.16312 0 1446000 -410.16312 -410.16312 2.5285099 2.700801 0.46176375 4.422965 -410.16312 0 1446100 -410.16312 -410.16312 0.28396767 0.33504518 -0.2108087 0.72766653 -410.16312 0 1446200 -410.16312 -410.16312 0.0082623737 0.0051912596 -0.042576225 0.062172086 -410.16312 0 1446300 -410.16312 -410.16312 -5.2877154e-05 -8.0368508e-05 -2.2770691e-05 -5.5492263e-05 -410.16312 0 1446400 -410.16312 -410.16312 -2.2209046e-08 -4.7972953e-08 -1.0678496e-08 -7.9756883e-09 -410.16312 0 1446466 -410.16312 -410.16312 6.283404e-10 1.2178027e-09 -8.9227547e-10 1.559494e-09 -410.16312 0 Loop time of 0.418984 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163099818 -410.163124729 -410.163124729 Force two-norm initial, final = 0.0512702 2.2784e-12 Force max component initial, final = 0.0391741 1.33492e-12 Final line search alpha, max atom move = 1 1.33492e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3519 | 0.3519 | 0.3519 | 0.0 | 83.99 Neigh | 0.0049663 | 0.0049663 | 0.0049663 | 0.0 | 1.19 Comm | 0.014393 | 0.014393 | 0.014393 | 0.0 | 3.44 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.15 Other | | 0.04698 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446466 -410.17809 -410.17809 -68.582438 30.29015 -57.667412 -178.37005 -410.17809 0 1446500 -410.17824 -410.17824 -0.17792139 17.569326 -11.553037 -6.5500539 -410.17824 0 1446600 -410.17826 -410.17826 -0.17195881 -0.2578697 -0.15899073 -0.099015988 -410.17826 0 1446700 -410.17826 -410.17826 0.00050085063 -0.00056037964 0.011610475 -0.0095475432 -410.17826 0 1446800 -410.17826 -410.17826 0.0012643572 0.00045311612 0.003507373 -0.00016741764 -410.17826 0 1446900 -410.17826 -410.17826 1.6512734e-06 4.0421623e-06 -1.7161281e-06 2.6277859e-06 -410.17826 0 1447000 -410.17826 -410.17826 1.0188316e-07 1.6998987e-07 1.048128e-08 1.2517835e-07 -410.17826 0 1447015 -410.17826 -410.17826 -1.1804321e-07 -3.5808448e-07 -1.4259433e-08 1.8214291e-08 -410.17826 0 Loop time of 0.356823 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178088085 -410.178255374 -410.178255374 Force two-norm initial, final = 0.170496 3.26533e-10 Force max component initial, final = 0.152681 3.06487e-10 Final line search alpha, max atom move = 1 3.06487e-10 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29732 | 0.29732 | 0.29732 | 0.0 | 83.32 Neigh | 0.0079195 | 0.0079195 | 0.0079195 | 0.0 | 2.22 Comm | 0.012317 | 0.012317 | 0.012317 | 0.0 | 3.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.14 Other | | 0.03865 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447015 -410.20377 -410.20377 -78.78044 144.36685 -96.506406 -284.20176 -410.20377 0 1447100 -410.20419 -410.20419 -0.84964509 -0.6460389 -0.89694609 -1.0059503 -410.20419 0 1447200 -410.20419 -410.20419 -0.58921372 -0.405764 -0.54272142 -0.81915574 -410.20419 0 1447300 -410.20419 -410.20419 -0.035782771 -0.022745484 -0.099136793 0.014533965 -410.20419 0 1447400 -410.20419 -410.20419 0.0249334 0.0701428 -0.028334772 0.032992171 -410.20419 0 1447500 -410.20419 -410.20419 0.00010359251 0.00042193989 -0.00037951073 0.00026834837 -410.20419 0 1447599 -410.20419 -410.20419 -8.8961935e-06 -1.3832442e-05 -1.1288882e-05 -1.5672565e-06 -410.20419 0 Loop time of 0.414479 on 1 procs for 584 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20376676 -410.204191894 -410.204191894 Force two-norm initial, final = 0.296265 1.55203e-08 Force max component initial, final = 0.243257 1.18375e-08 Final line search alpha, max atom move = 1 1.18375e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34401 | 0.34401 | 0.34401 | 0.0 | 83.00 Neigh | 0.0092547 | 0.0092547 | 0.0092547 | 0.0 | 2.23 Comm | 0.014327 | 0.014327 | 0.014327 | 0.0 | 3.46 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.15 Other | | 0.04617 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447599 -410.23926 -410.23926 -152.24263 106.01012 -150.83592 -411.9021 -410.23926 0 1447600 -410.23931 -410.23931 124.13095 227.28456 105.08551 40.02276 -410.23931 0 1447700 -410.24016 -410.24016 7.7309427 19.743115 -4.6987209 8.1484336 -410.24016 0 1447800 -410.24016 -410.24016 0.96208854 1.5168302 2.26495 -0.8955146 -410.24016 0 1447900 -410.24016 -410.24016 -0.03409726 -0.040668732 -0.005140394 -0.056482653 -410.24016 0 1448000 -410.24016 -410.24016 7.4058175e-07 3.9643332e-05 -2.307198e-05 -1.4349607e-05 -410.24016 0 1448100 -410.24016 -410.24016 3.4252089e-09 3.5401142e-09 4.4648135e-09 2.2706991e-09 -410.24016 0 1448200 -410.24016 -410.24016 4.5020314e-10 2.5511795e-09 -7.477398e-10 -4.5283029e-10 -410.24016 0 1448286 -410.24016 -410.24016 -4.111054e-10 -3.0826418e-09 -1.9996406e-09 3.8489663e-09 -410.24016 0 Loop time of 0.513341 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239262301 -410.240162229 -410.240162229 Force two-norm initial, final = 0.403284 4.69021e-12 Force max component initial, final = 0.352534 3.29438e-12 Final line search alpha, max atom move = 1 3.29438e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41746 | 0.41746 | 0.41746 | 0.0 | 81.32 Neigh | 0.019573 | 0.019573 | 0.019573 | 0.0 | 3.81 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 3.55 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.15 Other | | 0.05717 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448286 -410.28316 -410.28316 -88.815049 262.40616 -159.59612 -369.25519 -410.28316 0 1448300 -410.28399 -410.28399 -6.7909964 -12.174816 8.8172484 -17.015421 -410.28399 0 1448400 -410.2841 -410.2841 -4.3882277 -3.8874405 -5.6353998 -3.6418429 -410.2841 0 1448500 -410.2841 -410.2841 -0.8326077 3.6468546 -2.669226 -3.4754517 -410.2841 0 1448600 -410.2841 -410.2841 -0.19002642 -0.25798866 -0.25272922 -0.059361373 -410.2841 0 1448700 -410.2841 -410.2841 -0.091407286 -0.07617618 -0.085102328 -0.11294335 -410.2841 0 1448800 -410.2841 -410.2841 -0.0012114196 -0.00054216978 -0.00078166527 -0.0023104236 -410.2841 0 1448872 -410.2841 -410.2841 -2.5555669e-05 -1.1021095e-05 -1.5264162e-05 -5.0381749e-05 -410.2841 0 Loop time of 0.418511 on 1 procs for 586 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.283161448 -410.284100737 -410.284100737 Force two-norm initial, final = 0.429403 7.06303e-08 Force max component initial, final = 0.315993 4.31188e-08 Final line search alpha, max atom move = 1 4.31188e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33951 | 0.33951 | 0.33951 | 0.0 | 81.12 Neigh | 0.017761 | 0.017761 | 0.017761 | 0.0 | 4.24 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 3.57 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.14 Other | | 0.04559 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448872 -410.33072 -410.33072 -98.111018 302.12911 -189.96195 -406.50022 -410.33072 0 1448900 -410.33184 -410.33184 -22.413954 -4.358973 -1.376706 -61.506183 -410.33184 0 1449000 -410.33201 -410.33201 7.0359295 -2.7742273 17.186412 6.6956042 -410.33201 0 1449100 -410.33202 -410.33202 1.2838257 1.3243233 1.3449508 1.1822029 -410.33202 0 1449200 -410.33202 -410.33202 0.27766953 0.35790313 0.1773453 0.29776016 -410.33202 0 1449300 -410.33202 -410.33202 0.0005327999 -0.002312053 0.00042051642 0.0034899362 -410.33202 0 1449352 -410.33202 -410.33202 0.0048257069 0.0039603842 0.016470911 -0.0059541742 -410.33202 0 Loop time of 0.398173 on 1 procs for 480 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330720603 -410.332021619 -410.332021619 Force two-norm initial, final = 0.482191 1.54286e-05 Force max component initial, final = 0.347837 1.40937e-05 Final line search alpha, max atom move = 1 1.40937e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28706 | 0.28706 | 0.28706 | 0.0 | 72.09 Neigh | 0.055802 | 0.055802 | 0.055802 | 0.0 | 14.01 Comm | 0.015717 | 0.015717 | 0.015717 | 0.0 | 3.95 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.13 Other | | 0.03895 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449352 -410.37911 -410.37911 -135.99259 312.9672 -228.42306 -492.52191 -410.37911 0 1449400 -410.38048 -410.38048 14.811371 -2.9644789 12.51615 34.882443 -410.38048 0 1449500 -410.38057 -410.38057 2.2464735 3.9215217 2.3838373 0.43406152 -410.38057 0 1449600 -410.38058 -410.38058 2.694325 2.1094034 2.9396994 3.0338722 -410.38058 0 1449700 -410.38058 -410.38058 -0.01725675 -0.014632179 -0.042173705 0.0050356344 -410.38058 0 1449800 -410.38058 -410.38058 5.211459e-06 8.2591594e-05 -8.0621637e-05 1.366442e-05 -410.38058 0 1449900 -410.38058 -410.38058 -3.5648525e-08 4.760368e-07 -1.9421309e-07 -3.8876928e-07 -410.38058 0 1450000 -410.38058 -410.38058 -8.2834726e-09 -5.3291578e-08 5.4461505e-08 -2.6020345e-08 -410.38058 0 1450059 -410.38058 -410.38058 1.1555322e-09 7.8102493e-10 1.1973926e-09 1.4881791e-09 -410.38058 0 Loop time of 0.535089 on 1 procs for 707 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379106597 -410.380577275 -410.380577275 Force two-norm initial, final = 0.554052 2.37344e-12 Force max component initial, final = 0.421391 1.27344e-12 Final line search alpha, max atom move = 1 1.27344e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4253 | 0.4253 | 0.4253 | 0.0 | 79.48 Neigh | 0.031143 | 0.031143 | 0.031143 | 0.0 | 5.82 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 3.64 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.14 Other | | 0.0583 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450059 -410.42247 -410.42247 -117.98224 322.97698 -244.23302 -432.69066 -410.42247 0 1450100 -410.42349 -410.42349 16.377124 6.6238125 26.681907 15.825654 -410.42349 0 1450200 -410.42353 -410.42353 -1.7398526 -1.4454647 -2.2415014 -1.5325916 -410.42353 0 1450300 -410.42353 -410.42353 -0.39511747 -0.5685726 -0.26840246 -0.34837733 -410.42353 0 1450400 -410.42353 -410.42353 -1.1587433 -0.97436584 -0.86439125 -1.6374728 -410.42353 0 1450500 -410.42353 -410.42353 -0.051575143 -0.034030249 -0.057278167 -0.063417013 -410.42353 0 1450524 -410.42353 -410.42353 -0.0094597471 -0.011014669 -0.0076558828 -0.0097086897 -410.42353 0 Loop time of 0.331289 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422470495 -410.423533576 -410.423533576 Force two-norm initial, final = 0.521687 1.55235e-05 Force max component initial, final = 0.370144 9.41865e-06 Final line search alpha, max atom move = 1 9.41865e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26729 | 0.26729 | 0.26729 | 0.0 | 80.68 Neigh | 0.016292 | 0.016292 | 0.016292 | 0.0 | 4.92 Comm | 0.011814 | 0.011814 | 0.011814 | 0.0 | 3.57 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.13 Other | | 0.03537 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450524 -410.45273 -410.45273 -85.817781 303.7764 -247.63257 -313.59717 -410.45273 0 1450600 -410.4533 -410.4533 36.35687 43.266449 19.790293 46.013867 -410.4533 0 1450700 -410.45332 -410.45332 -0.63669555 -1.9487337 0.2097849 -0.17113784 -410.45332 0 1450800 -410.45332 -410.45332 -0.40939309 0.13367264 -2.250626 0.88877407 -410.45332 0 1450900 -410.45332 -410.45332 0.41827971 0.61229393 0.89980747 -0.25726229 -410.45332 0 1451000 -410.45332 -410.45332 -0.0049603724 -0.0021810493 -0.0063105544 -0.0063895136 -410.45332 0 1451100 -410.45332 -410.45332 -3.114238e-06 1.0820103e-06 -2.6871886e-06 -7.7375357e-06 -410.45332 0 1451200 -410.45332 -410.45332 1.7297152e-09 1.6050824e-08 4.1435185e-09 -1.5005197e-08 -410.45332 0 1451300 -410.45332 -410.45332 2.6979814e-08 7.8794107e-09 3.3134397e-08 3.9925633e-08 -410.45332 0 1451400 -410.45332 -410.45332 -2.7734575e-09 -4.2672059e-09 -3.9792997e-09 -7.3866813e-11 -410.45332 0 1451418 -410.45332 -410.45332 -1.8216343e-09 6.4200442e-10 -6.7153492e-10 -5.4353724e-09 -410.45332 0 Loop time of 0.638986 on 1 procs for 894 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452731888 -410.453316742 -410.453316742 Force two-norm initial, final = 0.438389 5.28972e-12 Force max component initial, final = 0.26824 4.64966e-12 Final line search alpha, max atom move = 1 4.64966e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52357 | 0.52357 | 0.52357 | 0.0 | 81.94 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 3.46 Comm | 0.022411 | 0.022411 | 0.022411 | 0.0 | 3.51 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.14 Other | | 0.06982 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451418 -410.46371 -410.46371 -80.717406 239.26713 -253.39496 -228.02439 -410.46371 0 1451500 -410.46392 -410.46392 -0.12602737 9.606798 -4.7383021 -5.2465781 -410.46392 0 1451600 -410.46393 -410.46393 0.16399936 0.76422101 -0.090821279 -0.18140166 -410.46393 0 1451700 -410.46393 -410.46393 0.27548923 0.20701414 0.60251208 0.016941482 -410.46393 0 1451791 -410.46393 -410.46393 -0.00050543782 -0.017803409 0.0076652617 0.0086218334 -410.46393 0 Loop time of 0.271708 on 1 procs for 373 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463712474 -410.463926923 -410.463926923 Force two-norm initial, final = 0.358879 2.60073e-05 Force max component initial, final = 0.21673 1.52227e-05 Final line search alpha, max atom move = 1 1.52227e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2167 | 0.2167 | 0.2167 | 0.0 | 79.75 Neigh | 0.016163 | 0.016163 | 0.016163 | 0.0 | 5.95 Comm | 0.0097802 | 0.0097802 | 0.0097802 | 0.0 | 3.60 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.13 Other | | 0.02865 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451791 -410.45173 -410.45173 42.381277 216.70763 -221.04081 131.477 -410.45173 0 1451800 -410.4519 -410.4519 48.844359 99.809071 1.3038462 45.42016 -410.4519 0 1451900 -410.45199 -410.45199 2.2921148 3.0434188 2.3137364 1.5191892 -410.45199 0 1452000 -410.452 -410.452 2.8218742 0.32295624 3.6159476 4.5267188 -410.452 0 1452100 -410.452 -410.452 2.1425008 2.4318422 2.8251985 1.1704616 -410.452 0 1452200 -410.452 -410.452 -0.016332813 -0.16685328 0.20447851 -0.086623668 -410.452 0 1452300 -410.452 -410.452 -0.059391931 -0.16021787 0.0050674038 -0.023025328 -410.452 0 1452400 -410.452 -410.452 -0.045076586 -0.08951993 -0.0088764989 -0.03683333 -410.452 0 1452434 -410.452 -410.452 0.050252756 0.027033264 0.057242952 0.066482052 -410.452 0 Loop time of 0.449308 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451730199 -410.452001745 -410.452001745 Force two-norm initial, final = 0.292147 7.99956e-05 Force max component initial, final = 0.189046 5.68576e-05 Final line search alpha, max atom move = 1 5.68576e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36948 | 0.36948 | 0.36948 | 0.0 | 82.23 Neigh | 0.0142 | 0.0142 | 0.0142 | 0.0 | 3.16 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 3.51 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.15 Other | | 0.04908 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452434 -410.41532 -410.41532 156.7304 158.25363 -170.89477 482.83236 -410.41532 0 1452500 -410.4163 -410.4163 6.5346125 3.8561951 32.442304 -16.694661 -410.4163 0 1452600 -410.41632 -410.41632 -0.83309859 -0.29821125 -3.5849412 1.3838567 -410.41632 0 1452700 -410.41632 -410.41632 -0.1800616 -0.88942919 0.55515684 -0.20591244 -410.41632 0 1452800 -410.41632 -410.41632 0.10733365 -0.013784871 0.063703254 0.27208256 -410.41632 0 1452900 -410.41632 -410.41632 1.4166697e-05 0.0029333958 0.0049296922 -0.0078205879 -410.41632 0 1453000 -410.41632 -410.41632 -5.6757197e-05 -0.00026413305 -0.00019471029 0.00028857175 -410.41632 0 1453009 -410.41632 -410.41632 -0.00014619705 -0.0015018245 -0.0013490559 0.0024122892 -410.41632 0 Loop time of 0.425706 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415317586 -410.416317274 -410.416317274 Force two-norm initial, final = 0.473852 3.05188e-06 Force max component initial, final = 0.412956 2.06294e-06 Final line search alpha, max atom move = 1 2.06294e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34381 | 0.34381 | 0.34381 | 0.0 | 80.76 Neigh | 0.019301 | 0.019301 | 0.019301 | 0.0 | 4.53 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.62 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.14 Other | | 0.04647 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453009 -410.35559 -410.35559 201.88748 65.153288 -110.1073 650.61645 -410.35559 0 1453100 -410.35774 -410.35774 7.4065878 4.6328991 19.044906 -1.4580423 -410.35774 0 1453200 -410.35775 -410.35775 0.36288711 -0.83652086 1.5516856 0.37349657 -410.35775 0 1453300 -410.35775 -410.35775 -0.008305121 -0.031622334 -0.083060859 0.08976783 -410.35775 0 1453400 -410.35775 -410.35775 0.00024171039 -0.0019494361 0.007653025 -0.0049784578 -410.35775 0 1453500 -410.35775 -410.35775 7.3404902e-07 2.6669575e-07 3.0047064e-06 -1.0692551e-06 -410.35775 0 1453600 -410.35775 -410.35775 -2.2289126e-08 -8.4953627e-09 -3.1501214e-08 -2.6870801e-08 -410.35775 0 1453619 -410.35775 -410.35775 2.2967918e-07 2.8539632e-07 1.7990322e-07 2.2373801e-07 -410.35775 0 Loop time of 0.412721 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35558695 -410.357749221 -410.357749221 Force two-norm initial, final = 0.597544 3.4836e-10 Force max component initial, final = 0.556524 2.44175e-10 Final line search alpha, max atom move = 1 2.44175e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33121 | 0.33121 | 0.33121 | 0.0 | 80.25 Neigh | 0.023675 | 0.023675 | 0.023675 | 0.0 | 5.74 Comm | 0.014721 | 0.014721 | 0.014721 | 0.0 | 3.57 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.13 Other | | 0.04247 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453619 -410.27801 -410.27801 259.59977 -22.885618 -70.304103 871.98903 -410.27801 0 1453700 -410.28165 -410.28165 5.3380057 5.4756294 0.44868464 10.089703 -410.28165 0 1453800 -410.28167 -410.28167 0.037516309 0.0026037444 -0.11550385 0.22544903 -410.28167 0 1453900 -410.28167 -410.28167 -0.085166285 0.23336765 -0.39814054 -0.090725966 -410.28167 0 1454000 -410.28167 -410.28167 0.011614068 0.018065524 0.018191364 -0.0014146847 -410.28167 0 1454100 -410.28167 -410.28167 0.0036747003 0.0052299847 0.0027242544 0.0030698618 -410.28167 0 1454200 -410.28167 -410.28167 1.8869951e-06 7.9529178e-05 -0.0002000201 0.00012615191 -410.28167 0 1454300 -410.28167 -410.28167 -1.7085962e-06 -7.1276413e-06 -1.8835754e-06 3.8854281e-06 -410.28167 0 1454400 -410.28167 -410.28167 -3.1463209e-07 -3.5988632e-07 -3.0219599e-07 -2.8181396e-07 -410.28167 0 1454417 -410.28167 -410.28167 -1.823398e-08 -2.0280672e-08 -2.7274532e-08 -7.146736e-09 -410.28167 0 Loop time of 0.59666 on 1 procs for 798 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278005813 -410.281674518 -410.281674518 Force two-norm initial, final = 0.788007 3.12854e-11 Force max component initial, final = 0.746 2.33397e-11 Final line search alpha, max atom move = 1 2.33397e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48195 | 0.48195 | 0.48195 | 0.0 | 80.77 Neigh | 0.027113 | 0.027113 | 0.027113 | 0.0 | 4.54 Comm | 0.02143 | 0.02143 | 0.02143 | 0.0 | 3.59 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.14 Other | | 0.06517 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454417 -410.18887 -410.18887 280.53889 -122.94653 -52.958559 1017.5218 -410.18887 0 1454500 -410.19358 -410.19358 -46.522561 -68.019193 -61.371437 -10.177052 -410.19358 0 1454600 -410.19368 -410.19368 3.3938628 8.4198116 1.4919117 0.26986493 -410.19368 0 1454700 -410.19369 -410.19369 1.4689122 -0.87680879 1.5364609 3.7470844 -410.19369 0 1454800 -410.19369 -410.19369 0.028701004 -0.00049480104 0.076986782 0.009611032 -410.19369 0 1454900 -410.19369 -410.19369 0.10419981 0.074493758 0.076774563 0.16133112 -410.19369 0 1455000 -410.19369 -410.19369 0.0078934407 0.012435233 0.0083008536 0.0029442357 -410.19369 0 1455100 -410.19369 -410.19369 0.0014404537 0.0023501665 0.0017808901 0.00019030442 -410.19369 0 1455200 -410.19369 -410.19369 -2.2495822e-08 -8.8112937e-09 1.4559942e-08 -7.3236115e-08 -410.19369 0 1455212 -410.19369 -410.19369 -4.0801082e-09 3.1021979e-09 -2.6771689e-09 -1.2665354e-08 -410.19369 0 Loop time of 0.609567 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.188871198 -410.193686803 -410.193686803 Force two-norm initial, final = 0.92247 1.31187e-11 Force max component initial, final = 0.870687 1.08352e-11 Final line search alpha, max atom move = 1 1.08352e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47761 | 0.47761 | 0.47761 | 0.0 | 78.35 Neigh | 0.043922 | 0.043922 | 0.043922 | 0.0 | 7.21 Comm | 0.022348 | 0.022348 | 0.022348 | 0.0 | 3.67 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.15 Other | | 0.06463 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455212 -410.09487 -410.09487 326.18267 -165.84425 28.632713 1115.7596 -410.09487 0 1455300 -410.10043 -410.10043 -2.1572233 3.5138018 -11.485536 1.500064 -410.10043 0 1455400 -410.10047 -410.10047 -3.2495922 -0.86223423 -6.8212681 -2.0652744 -410.10047 0 1455500 -410.10047 -410.10047 -0.013601772 0.44647641 -0.3910346 -0.096247129 -410.10047 0 1455585 -410.10047 -410.10047 -0.096709202 -0.079806603 -0.093477605 -0.1168434 -410.10047 0 Loop time of 0.291569 on 1 procs for 373 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094868888 -410.100467326 -410.100467326 Force two-norm initial, final = 1.01283 0.000157405 Force max component initial, final = 0.954973 9.99851e-05 Final line search alpha, max atom move = 1 9.99851e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22326 | 0.22326 | 0.22326 | 0.0 | 76.57 Neigh | 0.02619 | 0.02619 | 0.02619 | 0.0 | 8.98 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 3.79 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.15 Other | | 0.0306 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455585 -410.00271 -410.00271 330.71939 -191.4291 54.06747 1129.5198 -410.00271 0 1455600 -410.00755 -410.00755 145.81748 191.06543 428.65843 -182.27142 -410.00755 0 1455700 -410.00828 -410.00828 -15.717885 -4.9180538 -24.291155 -17.944447 -410.00828 0 1455800 -410.00831 -410.00831 0.17391911 -2.2761498 4.0065208 -1.2086136 -410.00831 0 1455900 -410.00832 -410.00832 0.017255207 -0.052905292 0.10260058 0.0020703311 -410.00832 0 1456000 -410.00832 -410.00832 -0.0014583733 -0.082572229 0.052090984 0.026106126 -410.00832 0 1456100 -410.00832 -410.00832 -1.1126504e-05 -0.00061011642 -0.0022817732 0.0028585101 -410.00832 0 1456135 -410.00832 -410.00832 0.00019560141 0.0002264938 0.00017370491 0.00018660551 -410.00832 0 Loop time of 0.420627 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.002706165 -410.008315268 -410.008315268 Force two-norm initial, final = 1.02806 2.92567e-07 Force max component initial, final = 0.96702 1.94014e-07 Final line search alpha, max atom move = 1 1.94014e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31855 | 0.31855 | 0.31855 | 0.0 | 75.73 Neigh | 0.043131 | 0.043131 | 0.043131 | 0.0 | 10.25 Comm | 0.015945 | 0.015945 | 0.015945 | 0.0 | 3.79 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.13 Other | | 0.04234 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456135 -409.91647 -409.91647 316.91413 -165.79775 29.536402 1087.0037 -409.91647 0 1456200 -409.92191 -409.92191 -9.3700491 -10.448017 -13.295888 -4.3662422 -409.92191 0 1456300 -409.92196 -409.92196 -0.45766634 -0.38981955 -2.7713948 1.7882154 -409.92196 0 1456400 -409.92197 -409.92197 0.37052294 3.5207527 -1.0255011 -1.3836827 -409.92197 0 1456500 -409.92197 -409.92197 0.01479026 -0.062444134 0.11443727 -0.0076223566 -409.92197 0 1456600 -409.92197 -409.92197 0.0045951727 0.0038440211 0.0085499263 0.0013915708 -409.92197 0 1456675 -409.92197 -409.92197 -5.7461064e-05 -4.4667782e-05 -6.0808641e-05 -6.6906769e-05 -409.92197 0 Loop time of 0.411368 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916466397 -409.921965687 -409.921965687 Force two-norm initial, final = 0.985015 1.02563e-07 Force max component initial, final = 0.930897 5.72889e-08 Final line search alpha, max atom move = 1 5.72889e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32357 | 0.32357 | 0.32357 | 0.0 | 78.66 Neigh | 0.028554 | 0.028554 | 0.028554 | 0.0 | 6.94 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 3.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.14 Other | | 0.04348 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456675 -409.84122 -409.84122 328.65437 -157.76117 60.76537 1082.9589 -409.84122 0 1456700 -409.84542 -409.84542 188.64814 159.06478 216.02669 190.85295 -409.84542 0 1456800 -409.84583 -409.84583 -17.581749 -14.855786 -31.745605 -6.1438551 -409.84583 0 1456900 -409.84583 -409.84583 0.07954579 0.21450703 -4.0290027 4.053133 -409.84583 0 1457000 -409.84583 -409.84583 0.36177916 0.24203232 0.31040226 0.53290291 -409.84583 0 1457100 -409.84583 -409.84583 -0.0091040998 -0.0070812373 -0.016360838 -0.0038702244 -409.84583 0 1457200 -409.84583 -409.84583 -2.7149483e-05 -2.6789681e-05 -1.4863925e-05 -3.9794843e-05 -409.84583 0 1457300 -409.84583 -409.84583 -8.026245e-08 2.7158506e-07 -3.4295823e-07 -1.6941418e-07 -409.84583 0 1457348 -409.84583 -409.84583 -1.5732953e-08 1.859257e-08 -2.2098597e-08 -4.3692833e-08 -409.84583 0 Loop time of 0.436234 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.84121716 -409.845832471 -409.845832471 Force two-norm initial, final = 0.975884 4.5355e-11 Force max component initial, final = 0.927735 3.74252e-11 Final line search alpha, max atom move = 1 3.74252e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35074 | 0.35074 | 0.35074 | 0.0 | 80.40 Neigh | 0.024279 | 0.024279 | 0.024279 | 0.0 | 5.57 Comm | 0.015681 | 0.015681 | 0.015681 | 0.0 | 3.59 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.15 Other | | 0.04477 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457348 -409.77764 -409.77764 180.55587 -217.48818 -44.085984 803.24176 -409.77764 0 1457400 -409.7803 -409.7803 -7.9809361 -5.3631032 -12.987888 -5.5918174 -409.7803 0 1457500 -409.7804 -409.7804 2.3232662 -0.82571234 3.7650383 4.0304726 -409.7804 0 1457600 -409.7804 -409.7804 0.67906327 0.65071098 0.8685725 0.51790633 -409.7804 0 1457700 -409.7804 -409.7804 0.039770449 -0.18308651 0.44453517 -0.14213731 -409.7804 0 1457800 -409.7804 -409.7804 -0.06546049 -0.054231338 -0.07837465 -0.063775483 -409.7804 0 1457900 -409.7804 -409.7804 -0.0018802884 -0.001619527 -0.001384554 -0.0026367841 -409.7804 0 1458000 -409.7804 -409.7804 -2.9910026e-06 -6.8371533e-05 6.5896221e-05 -6.4976958e-06 -409.7804 0 1458009 -409.7804 -409.7804 2.4322433e-05 2.4465615e-05 2.0788586e-05 2.7713098e-05 -409.7804 0 Loop time of 0.430205 on 1 procs for 661 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.777637229 -409.780398854 -409.780398854 Force two-norm initial, final = 0.744269 3.88857e-08 Force max component initial, final = 0.688323 2.37445e-08 Final line search alpha, max atom move = 1 2.37445e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35038 | 0.35038 | 0.35038 | 0.0 | 81.45 Neigh | 0.0187 | 0.0187 | 0.0187 | 0.0 | 4.35 Comm | 0.015197 | 0.015197 | 0.015197 | 0.0 | 3.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.14 Other | | 0.04523 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458009 -409.72472 -409.72472 189.70939 -146.18032 23.298702 692.0098 -409.72472 0 1458100 -409.72675 -409.72675 -13.518629 -8.9720152 -15.884568 -15.699304 -409.72675 0 1458200 -409.72677 -409.72677 -0.097051457 -0.16135127 0.048357783 -0.17816089 -409.72677 0 1458300 -409.72677 -409.72677 -0.44122451 -0.54824298 -0.024851802 -0.75057874 -409.72677 0 1458400 -409.72677 -409.72677 -0.87077301 -1.063773 -1.10707 -0.441476 -409.72677 0 1458500 -409.72677 -409.72677 -0.0032446744 0.014441592 0.028279242 -0.052454858 -409.72677 0 1458600 -409.72677 -409.72677 4.0808495e-05 -0.00066198229 0.00031778879 0.00046661899 -409.72677 0 1458700 -409.72677 -409.72677 0.00068118616 0.00067365955 0.00081944071 0.00055045823 -409.72677 0 1458800 -409.72677 -409.72677 7.1121954e-08 -3.0162749e-08 1.2964381e-07 1.138848e-07 -409.72677 0 1458900 -409.72677 -409.72677 3.6427798e-09 1.2982401e-08 3.376389e-09 -5.4304511e-09 -409.72677 0 1458924 -409.72677 -409.72677 -4.8170928e-09 -7.8233136e-09 -9.6131757e-09 2.9852108e-09 -409.72677 0 Loop time of 0.615859 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.724723791 -409.726769934 -409.726769934 Force two-norm initial, final = 0.632508 1.17531e-11 Force max component initial, final = 0.593118 8.24079e-12 Final line search alpha, max atom move = 1 8.24079e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49777 | 0.49777 | 0.49777 | 0.0 | 80.82 Neigh | 0.029228 | 0.029228 | 0.029228 | 0.0 | 4.75 Comm | 0.022185 | 0.022185 | 0.022185 | 0.0 | 3.60 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.13 Other | | 0.06569 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458924 -409.68404 -409.68404 144.65967 -113.17765 15.047496 532.10917 -409.68404 0 1459000 -409.68524 -409.68524 -38.008575 -63.674514 -43.571236 -6.7799764 -409.68524 0 1459100 -409.68526 -409.68526 -0.62678521 -0.66872075 0.0012399195 -1.2128748 -409.68526 0 1459200 -409.68526 -409.68526 0.017244229 0.65459421 0.24879169 -0.85165321 -409.68526 0 1459300 -409.68526 -409.68526 -0.30444635 -0.0010709695 -0.24343762 -0.66883048 -409.68526 0 1459400 -409.68526 -409.68526 -0.08891855 -0.01770489 -0.10242757 -0.14662319 -409.68526 0 1459438 -409.68526 -409.68526 -0.063881809 -0.069221853 -0.034130919 -0.088292656 -409.68526 0 Loop time of 0.31715 on 1 procs for 514 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.684040439 -409.685255663 -409.685255663 Force two-norm initial, final = 0.486302 0.000103827 Force max component initial, final = 0.456158 7.56853e-05 Final line search alpha, max atom move = 1 7.56853e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25729 | 0.25729 | 0.25729 | 0.0 | 81.13 Neigh | 0.015842 | 0.015842 | 0.015842 | 0.0 | 5.00 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 3.56 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.13 Other | | 0.03221 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459438 -409.65569 -409.65569 101.20549 -73.609681 10.348951 366.87719 -409.65569 0 1459500 -409.65626 -409.65626 7.4167217 2.6170213 -12.022075 31.655219 -409.65626 0 1459600 -409.65628 -409.65628 -0.98067294 -1.928243 0.39003166 -1.4038075 -409.65628 0 1459700 -409.65628 -409.65628 -0.31014433 0.05517213 -0.61998921 -0.36561592 -409.65628 0 1459800 -409.65628 -409.65628 0.035629662 0.17533928 -0.18008836 0.11163807 -409.65628 0 1459900 -409.65628 -409.65628 -0.018858994 -0.026231425 -0.028598936 -0.0017466219 -409.65628 0 1460000 -409.65628 -409.65628 7.5180465e-05 6.4758252e-05 0.00021492789 -5.4144747e-05 -409.65628 0 1460100 -409.65628 -409.65628 -8.0721416e-09 3.3175388e-08 -7.9021435e-08 2.1629623e-08 -409.65628 0 1460200 -409.65628 -409.65628 -1.1667364e-08 3.0564997e-09 1.417995e-09 -3.9476585e-08 -409.65628 0 1460259 -409.65628 -409.65628 -1.1572203e-09 -1.8686846e-09 1.2939269e-11 -1.6159156e-09 -409.65628 0 Loop time of 0.512208 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.655693131 -409.656279084 -409.656279084 Force two-norm initial, final = 0.334616 2.87885e-12 Force max component initial, final = 0.314559 1.60246e-12 Final line search alpha, max atom move = 1 1.60246e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42627 | 0.42627 | 0.42627 | 0.0 | 83.22 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 2.50 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 3.46 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.14 Other | | 0.05454 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460259 -409.64032 -409.64032 79.308123 19.238692 5.1656162 213.52006 -409.64032 0 1460300 -409.64052 -409.64052 12.803872 -3.2952768 33.263878 8.4430147 -409.64052 0 1460400 -409.64053 -409.64053 0.37550756 -0.38652475 1.1796241 0.33342333 -409.64053 0 1460500 -409.64053 -409.64053 0.44305376 0.6583905 -0.16037959 0.83115039 -409.64053 0 1460600 -409.64053 -409.64053 0.39829782 0.62397889 0.43376654 0.13714803 -409.64053 0 1460700 -409.64053 -409.64053 0.042561674 0.110849 0.071876106 -0.055040082 -409.64053 0 1460800 -409.64053 -409.64053 -0.19869454 -0.14358305 -0.19523367 -0.2572669 -409.64053 0 1460900 -409.64053 -409.64053 0.00040530535 0.00024131955 0.00055426567 0.00042033081 -409.64053 0 1460903 -409.64053 -409.64053 -0.00044916072 -0.00039381299 -0.00036690048 -0.00058676868 -409.64053 0 Loop time of 0.423368 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640315803 -409.640526445 -409.640526445 Force two-norm initial, final = 0.19202 7.03545e-07 Force max component initial, final = 0.183091 5.03157e-07 Final line search alpha, max atom move = 1 5.03157e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34448 | 0.34448 | 0.34448 | 0.0 | 81.37 Neigh | 0.017381 | 0.017381 | 0.017381 | 0.0 | 4.11 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.56 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.13 Other | | 0.04572 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460903 -409.63862 -409.63862 6.7343489 -4.318608 -1.0357823 25.557437 -409.63862 0 1461000 -409.63863 -409.63863 0.089289616 -0.95414552 0.12664316 1.0953712 -409.63863 0 1461100 -409.63863 -409.63863 -0.033654858 -0.027754964 -0.01242338 -0.060786231 -409.63863 0 1461200 -409.63863 -409.63863 -0.045213325 -0.0052130374 -0.087323018 -0.043103919 -409.63863 0 1461300 -409.63863 -409.63863 -0.0068294876 -0.0049067518 -0.0079930649 -0.007588646 -409.63863 0 1461400 -409.63863 -409.63863 0.00062119555 0.00030236722 0.00099125766 0.00056996177 -409.63863 0 1461500 -409.63863 -409.63863 -9.9818005e-06 -6.7214789e-07 -2.8594669e-05 -6.7858436e-07 -409.63863 0 1461585 -409.63863 -409.63863 -6.787136e-09 1.1927991e-07 -2.1213733e-08 -1.1842758e-07 -409.63863 0 Loop time of 0.411863 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638617505 -409.638629768 -409.638629768 Force two-norm initial, final = 0.0260458 1.66601e-10 Force max component initial, final = 0.0219173 1.02292e-10 Final line search alpha, max atom move = 1 1.02292e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34924 | 0.34924 | 0.34924 | 0.0 | 84.80 Neigh | 0.0031812 | 0.0031812 | 0.0031812 | 0.0 | 0.77 Comm | 0.014071 | 0.014071 | 0.014071 | 0.0 | 3.42 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.14 Other | | 0.0447 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461585 -409.64978 -409.64978 -87.074464 -78.979376 -8.0439562 -174.20006 -409.64978 0 1461600 -409.6499 -409.6499 -25.882774 -8.0958012 -38.305685 -31.246837 -409.6499 0 1461700 -409.64992 -409.64992 0.0014546319 0.21733278 0.23596658 -0.44893547 -409.64992 0 1461800 -409.64992 -409.64992 0.019435589 -0.88675767 0.34811991 0.59694453 -409.64992 0 1461900 -409.64992 -409.64992 0.13021392 0.21155204 -0.12200318 0.30109289 -409.64992 0 1462000 -409.64992 -409.64992 -0.0073101841 -0.013165615 -0.014314706 0.0055497697 -409.64992 0 1462100 -409.64992 -409.64992 -0.00031483137 7.8594246e-05 4.9094578e-05 -0.0010721829 -409.64992 0 1462200 -409.64992 -409.64992 1.302748e-06 4.6855958e-06 -2.6936854e-06 1.9163337e-06 -409.64992 0 1462300 -409.64992 -409.64992 -1.4793358e-08 -1.2309207e-06 1.3176485e-06 -1.3110785e-07 -409.64992 0 1462388 -409.64992 -409.64992 1.9749589e-09 1.7724938e-09 1.941979e-09 2.210404e-09 -409.64992 0 Loop time of 0.504749 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.649777985 -409.649920695 -409.649920695 Force two-norm initial, final = 0.170381 3.39731e-12 Force max component initial, final = 0.14939 1.89555e-12 Final line search alpha, max atom move = 1 1.89555e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42604 | 0.42604 | 0.42604 | 0.0 | 84.41 Neigh | 0.0053179 | 0.0053179 | 0.0053179 | 0.0 | 1.05 Comm | 0.017354 | 0.017354 | 0.017354 | 0.0 | 3.44 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.14 Other | | 0.05515 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462388 -409.67456 -409.67456 -82.945833 68.096334 -12.538616 -304.39522 -409.67456 0 1462400 -409.67492 -409.67492 10.281025 11.640942 32.859706 -13.657572 -409.67492 0 1462500 -409.67499 -409.67499 2.8401692 2.5425182 2.9610665 3.0169228 -409.67499 0 1462600 -409.67499 -409.67499 0.028006093 0.6631582 -0.98126822 0.4021283 -409.67499 0 1462700 -409.67499 -409.67499 -0.14197714 -0.023060788 -0.16225351 -0.24061711 -409.67499 0 1462800 -409.67499 -409.67499 0.013314757 -0.12108855 0.03107677 0.12995605 -409.67499 0 1462900 -409.67499 -409.67499 0.00029433083 -0.0012096802 0.00090759497 0.0011850777 -409.67499 0 1463000 -409.67499 -409.67499 3.7933208e-06 3.3031017e-06 3.0045012e-06 5.0723597e-06 -409.67499 0 1463100 -409.67499 -409.67499 -1.5130073e-07 -1.5566124e-07 -1.4429639e-07 -1.5394457e-07 -409.67499 0 1463200 -409.67499 -409.67499 -2.0585863e-09 -2.9852806e-09 -7.9935828e-09 4.8031045e-09 -409.67499 0 1463300 -409.67499 -409.67499 1.4185613e-09 1.517675e-09 1.7951807e-09 9.4282837e-10 -409.67499 0 1463312 -409.67499 -409.67499 1.7655291e-09 6.4277889e-09 -1.176488e-09 4.5286578e-11 -409.67499 0 Loop time of 0.590529 on 1 procs for 924 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674564681 -409.674986416 -409.674986416 Force two-norm initial, final = 0.278873 6.01676e-12 Force max component initial, final = 0.261022 5.5111e-12 Final line search alpha, max atom move = 1 5.5111e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49186 | 0.49186 | 0.49186 | 0.0 | 83.29 Neigh | 0.012169 | 0.012169 | 0.012169 | 0.0 | 2.06 Comm | 0.020548 | 0.020548 | 0.020548 | 0.0 | 3.48 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.15 Other | | 0.06487 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463312 -409.71166 -409.71166 -125.94719 99.731753 -17.390111 -460.1832 -409.71166 0 1463400 -409.71262 -409.71262 9.060335 16.267912 10.401321 0.51177298 -409.71262 0 1463500 -409.71263 -409.71263 -14.850071 -4.5301915 -21.473994 -18.546029 -409.71263 0 1463600 -409.71263 -409.71263 -0.48027758 0.25307307 -0.67040895 -1.0234969 -409.71263 0 1463700 -409.71263 -409.71263 -0.063290646 -0.069990512 -0.1268616 0.0069801715 -409.71263 0 1463800 -409.71263 -409.71263 -0.030049229 -0.019802714 -0.024377217 -0.045967757 -409.71263 0 1463900 -409.71263 -409.71263 -3.6098215e-05 -3.6759898e-05 -0.00015751704 8.5982295e-05 -409.71263 0 1463939 -409.71263 -409.71263 1.779251e-05 4.4913316e-05 1.4097604e-05 -5.6333901e-06 -409.71263 0 Loop time of 0.393051 on 1 procs for 627 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.711664449 -409.712628596 -409.712628596 Force two-norm initial, final = 0.420831 8.70817e-08 Force max component initial, final = 0.394575 3.85016e-08 Final line search alpha, max atom move = 1 3.85016e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32125 | 0.32125 | 0.32125 | 0.0 | 81.73 Neigh | 0.015418 | 0.015418 | 0.015418 | 0.0 | 3.92 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 3.55 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.16 Other | | 0.04168 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463939 -409.76081 -409.76081 -164.18779 132.41093 -20.704659 -604.26964 -409.76081 0 1464000 -409.76246 -409.76246 -1.160165 -0.32377322 0.89852533 -4.055247 -409.76246 0 1464100 -409.7625 -409.7625 2.1192698 2.3508337 0.96638412 3.0405916 -409.7625 0 1464200 -409.7625 -409.7625 -0.30521417 -0.25897976 0.28340663 -0.94006938 -409.7625 0 1464300 -409.7625 -409.7625 0.050969827 -0.014272806 0.020508644 0.14667364 -409.7625 0 1464360 -409.7625 -409.7625 6.1920677e-05 0.0014991173 -0.0014681736 0.00015481828 -409.7625 0 Loop time of 0.289215 on 1 procs for 421 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.760814279 -409.762495944 -409.762495944 Force two-norm initial, final = 0.55287 8.73898e-06 Force max component initial, final = 0.518046 1.61073e-06 Final line search alpha, max atom move = 1 1.61073e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22854 | 0.22854 | 0.22854 | 0.0 | 79.02 Neigh | 0.018877 | 0.018877 | 0.018877 | 0.0 | 6.53 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 3.68 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.14 Other | | 0.03068 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464360 -409.82176 -409.82176 -154.87845 198.26706 42.219205 -705.12161 -409.82176 0 1464400 -409.82401 -409.82401 -5.7532978 -12.509297 4.8443253 -9.5949219 -409.82401 0 1464500 -409.82412 -409.82412 -0.37193015 -0.76568494 -0.34917645 -0.00092907413 -409.82412 0 1464600 -409.82412 -409.82412 0.53495831 0.54896014 0.92141132 0.13450348 -409.82412 0 1464700 -409.82412 -409.82412 0.51209163 0.77869445 0.52061954 0.23696091 -409.82412 0 1464800 -409.82412 -409.82412 -0.36210269 -0.94333729 -0.36907066 0.22609988 -409.82412 0 1464900 -409.82412 -409.82412 -0.010741762 -0.016771358 0.015617691 -0.031071617 -409.82412 0 1465000 -409.82412 -409.82412 0.011805351 0.0083394889 0.009298155 0.017778408 -409.82412 0 1465100 -409.82412 -409.82412 -1.8417726e-05 0.00022936864 6.1019363e-05 -0.00034564118 -409.82412 0 1465200 -409.82412 -409.82412 -7.5811402e-08 -9.0336886e-08 -4.8327208e-08 -8.8770113e-08 -409.82412 0 1465300 -409.82412 -409.82412 2.022939e-09 9.4330445e-09 -1.4585504e-09 -1.9056771e-09 -409.82412 0 1465371 -409.82412 -409.82412 -1.2688779e-10 -1.0738102e-10 -1.992071e-09 1.7187886e-09 -409.82412 0 Loop time of 0.633995 on 1 procs for 1011 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.821759364 -409.82411995 -409.82411995 Force two-norm initial, final = 0.654772 3.07855e-12 Force max component initial, final = 0.604397 1.7072e-12 Final line search alpha, max atom move = 1 1.7072e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52253 | 0.52253 | 0.52253 | 0.0 | 82.42 Neigh | 0.01965 | 0.01965 | 0.01965 | 0.0 | 3.10 Comm | 0.022475 | 0.022475 | 0.022475 | 0.0 | 3.55 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.14 Other | | 0.06822 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465371 -409.8934 -409.8934 -209.88314 196.14825 5.2331246 -831.03079 -409.8934 0 1465400 -409.89649 -409.89649 19.793399 20.354777 7.650174 31.375247 -409.89649 0 1465500 -409.89672 -409.89672 3.8059997 0.2215266 5.966706 5.2297664 -409.89672 0 1465600 -409.89672 -409.89672 0.27452532 0.32784072 0.097965011 0.39777022 -409.89672 0 1465700 -409.89672 -409.89672 0.13833607 -0.0038517327 0.29958063 0.11927932 -409.89672 0 1465800 -409.89672 -409.89672 -0.055384972 -0.042068882 -0.083174705 -0.04091133 -409.89672 0 1465900 -409.89672 -409.89672 -0.00011588006 -0.00028290884 0.00082942864 -0.00089415997 -409.89672 0 1465917 -409.89672 -409.89672 9.0089607e-05 -0.00044501561 0.00028368741 0.00043159702 -409.89672 0 Loop time of 0.340466 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.893399793 -409.896718228 -409.896718228 Force two-norm initial, final = 0.763262 5.94336e-07 Force max component initial, final = 0.712179 3.81214e-07 Final line search alpha, max atom move = 1 3.81214e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27384 | 0.27384 | 0.27384 | 0.0 | 80.43 Neigh | 0.01886 | 0.01886 | 0.01886 | 0.0 | 5.54 Comm | 0.012261 | 0.012261 | 0.012261 | 0.0 | 3.60 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.14 Other | | 0.03492 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465917 -409.9752 -409.9752 -346.54857 74.542109 -45.765725 -1068.4221 -409.9752 0 1466000 -409.98024 -409.98024 14.250258 30.983676 6.2630938 5.5040047 -409.98024 0 1466100 -409.98027 -409.98027 0.096792707 1.588057 -10.626603 9.3289237 -409.98027 0 1466200 -409.98027 -409.98027 0.86178414 1.5269496 -0.85047559 1.9088785 -409.98027 0 1466300 -409.98027 -409.98027 -0.037161785 -0.32262457 -0.13884546 0.34998467 -409.98027 0 1466400 -409.98027 -409.98027 0.093701917 0.039289373 0.13681964 0.10499674 -409.98027 0 1466500 -409.98027 -409.98027 -0.00061227078 0.0054428737 0.005486187 -0.012765873 -409.98027 0 1466600 -409.98027 -409.98027 0.012580666 0.0187072 0.013258725 0.0057760718 -409.98027 0 1466700 -409.98027 -409.98027 -8.3894773e-05 -7.9797885e-05 -0.0001100326 -6.1853838e-05 -409.98027 0 1466800 -409.98027 -409.98027 2.7620624e-08 2.3420639e-08 4.0207239e-08 1.9233994e-08 -409.98027 0 1466900 -409.98027 -409.98027 1.1550526e-08 -1.1125175e-09 2.0122541e-08 1.5641555e-08 -409.98027 0 1466910 -409.98027 -409.98027 4.383559e-09 3.4382381e-09 8.2753906e-09 1.4370483e-09 -409.98027 0 Loop time of 0.637571 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.975204616 -409.980274668 -409.980274668 Force two-norm initial, final = 0.954776 8.73686e-12 Force max component initial, final = 0.915407 7.08796e-12 Final line search alpha, max atom move = 1 7.08796e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51102 | 0.51102 | 0.51102 | 0.0 | 80.15 Neigh | 0.035902 | 0.035902 | 0.035902 | 0.0 | 5.63 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 3.61 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.14 Other | | 0.06655 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466910 -410.06675 -410.06675 -323.43249 147.1428 -7.4929366 -1109.9473 -410.06675 0 1467000 -410.07226 -410.07226 -0.85137223 -9.5513374 25.756147 -18.758926 -410.07226 0 1467100 -410.07228 -410.07228 -3.7580125 -10.504737 4.0859724 -4.8552725 -410.07228 0 1467200 -410.07228 -410.07228 0.044466963 0.70881137 -1.3163477 0.74093726 -410.07228 0 1467300 -410.07228 -410.07228 -0.16692926 -0.24238373 -0.059246324 -0.19915772 -410.07228 0 1467400 -410.07228 -410.07228 -0.047775665 -0.084414716 -0.016700986 -0.042211293 -410.07228 0 1467500 -410.07228 -410.07228 -0.31509563 -0.046294267 -0.62503109 -0.27396153 -410.07228 0 1467600 -410.07228 -410.07228 -0.032910526 -0.15206688 0.02097187 0.032363433 -410.07228 0 1467700 -410.07228 -410.07228 -4.0469163e-06 1.4647281e-05 -5.2430137e-05 2.5642107e-05 -410.07228 0 1467800 -410.07228 -410.07228 -7.9618217e-08 4.586455e-09 -9.5773441e-07 7.142933e-07 -410.07228 0 1467893 -410.07228 -410.07228 -1.3748346e-08 -2.0298404e-08 -8.6984316e-09 -1.2248203e-08 -410.07228 0 Loop time of 0.633981 on 1 procs for 983 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.066752385 -410.07227873 -410.07227873 Force two-norm initial, final = 0.997002 2.20112e-11 Force max component initial, final = 0.950662 1.73761e-11 Final line search alpha, max atom move = 1 1.73761e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51205 | 0.51205 | 0.51205 | 0.0 | 80.77 Neigh | 0.0298 | 0.0298 | 0.0298 | 0.0 | 4.70 Comm | 0.023862 | 0.023862 | 0.023862 | 0.0 | 3.76 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.15 Other | | 0.06718 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467893 -410.1615 -410.1615 -304.85104 154.0747 -35.77861 -1032.8492 -410.1615 0 1467900 -410.16538 -410.16538 -37.830298 -86.346635 -45.674424 18.530163 -410.16538 0 1468000 -410.16695 -410.16695 -3.87291 -4.8044901 -8.2575362 1.4432962 -410.16695 0 1468100 -410.16695 -410.16695 0.20194565 -0.61853988 -0.17049123 1.3948681 -410.16695 0 1468200 -410.16695 -410.16695 0.0041580239 0.046229389 -0.011769108 -0.021986209 -410.16695 0 1468300 -410.16695 -410.16695 1.9796671e-05 -0.00028659396 0.00027657501 6.9408971e-05 -410.16695 0 1468400 -410.16695 -410.16695 6.3278159e-08 1.0145929e-07 8.536875e-08 3.0064332e-09 -410.16695 0 1468482 -410.16695 -410.16695 9.1875289e-09 9.2153454e-09 5.1312981e-09 1.3215943e-08 -410.16695 0 Loop time of 0.376195 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161496362 -410.166949912 -410.166949912 Force two-norm initial, final = 0.936144 1.47121e-11 Force max component initial, final = 0.884347 1.13178e-11 Final line search alpha, max atom move = 1 1.13178e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30031 | 0.30031 | 0.30031 | 0.0 | 79.83 Neigh | 0.021951 | 0.021951 | 0.021951 | 0.0 | 5.84 Comm | 0.013766 | 0.013766 | 0.013766 | 0.0 | 3.66 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.14 Other | | 0.03953 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468482 -410.25398 -410.25398 -226.04618 156.57186 39.576708 -874.2871 -410.25398 0 1468500 -410.25806 -410.25806 279.12738 52.121048 508.20943 277.05167 -410.25806 0 1468600 -410.25877 -410.25877 -5.4175106 -20.862116 5.3423631 -0.73277896 -410.25877 0 1468700 -410.25878 -410.25878 -1.1798897 -2.6486233 0.26168104 -1.1527267 -410.25878 0 1468800 -410.25878 -410.25878 -0.74155646 -0.076209719 -0.85601022 -1.2924494 -410.25878 0 1468900 -410.25878 -410.25878 -0.27179123 -0.83762435 -0.45179926 0.4740499 -410.25878 0 1469000 -410.25878 -410.25878 -0.2505023 -0.0482991 -0.40944913 -0.29375866 -410.25878 0 1469100 -410.25878 -410.25878 0.002561596 -0.022584504 0.050461472 -0.02019218 -410.25878 0 1469200 -410.25878 -410.25878 0.0011400499 0.0027215159 0.005269932 -0.0045712981 -410.25878 0 1469300 -410.25878 -410.25878 -3.9644298e-06 4.2466907e-06 -1.1382093e-05 -4.7578865e-06 -410.25878 0 1469400 -410.25878 -410.25878 -1.1421094e-07 -9.907245e-08 -1.1602736e-07 -1.27533e-07 -410.25878 0 1469500 -410.25878 -410.25878 -4.006213e-09 -2.4985995e-09 -5.6453051e-09 -3.8747344e-09 -410.25878 0 1469505 -410.25878 -410.25878 -2.9825884e-09 -4.527507e-09 -1.3615677e-09 -3.0586906e-09 -410.25878 0 Loop time of 0.739605 on 1 procs for 1023 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253981929 -410.258777046 -410.258777046 Force two-norm initial, final = 0.803088 5.16028e-12 Force max component initial, final = 0.748352 3.87351e-12 Final line search alpha, max atom move = 1 3.87351e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59683 | 0.59683 | 0.59683 | 0.0 | 80.70 Neigh | 0.019139 | 0.019139 | 0.019139 | 0.0 | 2.59 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 3.42 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0092614 | 0.0092614 | 0.0092614 | 0.0 | 1.25 Other | | 0.08887 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469505 -410.33757 -410.33757 -198.02454 101.03669 73.286728 -768.39704 -410.33757 0 1469600 -410.34105 -410.34105 -12.19513 -14.414627 -7.5960925 -14.574671 -410.34105 0 1469700 -410.34106 -410.34106 -4.505788 -7.5747921 -4.9292225 -1.0133495 -410.34106 0 1469800 -410.34106 -410.34106 0.15750323 -1.3521325 1.919708 -0.095065742 -410.34106 0 1469900 -410.34106 -410.34106 -0.00048333942 -0.00080647371 -0.00098675982 0.00034321528 -410.34106 0 1470000 -410.34106 -410.34106 1.5360799e-08 1.6478981e-08 2.2235341e-08 7.3680739e-09 -410.34106 0 1470100 -410.34106 -410.34106 -1.4897364e-08 -1.2462542e-08 -2.1865838e-08 -1.0363713e-08 -410.34106 0 1470200 -410.34106 -410.34106 -4.4441378e-10 -1.3905229e-09 -2.8725924e-11 8.6007461e-11 -410.34106 0 1470208 -410.34106 -410.34106 -3.7688786e-10 2.1165702e-10 4.0801842e-10 -1.750339e-09 -410.34106 0 Loop time of 0.438283 on 1 procs for 703 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337574122 -410.341062161 -410.341062161 Force two-norm initial, final = 0.704807 1.93262e-12 Force max component initial, final = 0.65755 1.49816e-12 Final line search alpha, max atom move = 1 1.49816e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35324 | 0.35324 | 0.35324 | 0.0 | 80.60 Neigh | 0.022126 | 0.022126 | 0.022126 | 0.0 | 5.05 Comm | 0.015821 | 0.015821 | 0.015821 | 0.0 | 3.61 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.14 Other | | 0.04639 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470208 -410.40597 -410.40597 -197.97113 -36.71188 66.731151 -623.93267 -410.40597 0 1470300 -410.40835 -410.40835 -2.0007156 -30.457322 3.3903562 21.064819 -410.40835 0 1470400 -410.40838 -410.40838 -1.7853404 -1.0409299 -0.45127537 -3.863816 -410.40838 0 1470500 -410.40838 -410.40838 -0.43023484 -0.47226447 -0.41739032 -0.40104973 -410.40838 0 1470600 -410.40838 -410.40838 0.16107619 0.051780159 0.040978964 0.39046945 -410.40838 0 1470700 -410.40838 -410.40838 -0.0077087439 -0.011219647 0.013480408 -0.025386993 -410.40838 0 1470800 -410.40838 -410.40838 -2.6746448e-05 -0.00029458492 0.00038122006 -0.00016687448 -410.40838 0 1470900 -410.40838 -410.40838 5.7875812e-05 3.4745642e-05 0.0001348264 4.0553908e-06 -410.40838 0 1471000 -410.40838 -410.40838 4.9259171e-07 6.7296552e-07 3.6413943e-07 4.4067017e-07 -410.40838 0 1471100 -410.40838 -410.40838 3.3023404e-09 -9.4075694e-09 -1.6064563e-08 3.5379153e-08 -410.40838 0 1471200 -410.40838 -410.40838 -1.5643902e-09 -2.4854034e-09 -6.2167451e-09 4.008978e-09 -410.40838 0 1471256 -410.40838 -410.40838 1.5835244e-09 4.2971353e-09 -2.1071532e-09 2.5605911e-09 -410.40838 0 Loop time of 0.644753 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405966084 -410.408376604 -410.408376604 Force two-norm initial, final = 0.570811 4.94207e-12 Force max component initial, final = 0.533829 3.67555e-12 Final line search alpha, max atom move = 1 3.67555e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53023 | 0.53023 | 0.53023 | 0.0 | 82.24 Neigh | 0.020971 | 0.020971 | 0.020971 | 0.0 | 3.25 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 3.54 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.15 Other | | 0.06958 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471256 -410.45397 -410.45397 -89.114021 -57.158565 156.72221 -366.90571 -410.45397 0 1471300 -410.45487 -410.45487 9.0196368 7.2625905 11.029235 8.7670845 -410.45487 0 1471400 -410.45489 -410.45489 -0.69930115 -4.743212 -0.85303452 3.498343 -410.45489 0 1471500 -410.45489 -410.45489 -0.14899115 -0.040952096 -0.14967933 -0.25634204 -410.45489 0 1471600 -410.45489 -410.45489 -0.14471859 -0.34287426 -0.04270892 -0.048572588 -410.45489 0 1471700 -410.45489 -410.45489 0.0020815984 -0.0058785231 -0.0017264217 0.01384974 -410.45489 0 1471779 -410.45489 -410.45489 -0.010766676 -0.00047347161 -0.0084766571 -0.0233499 -410.45489 0 Loop time of 0.347828 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.453966444 -410.454892671 -410.454892671 Force two-norm initial, final = 0.366329 2.13822e-05 Force max component initial, final = 0.313856 1.99762e-05 Final line search alpha, max atom move = 1 1.99762e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2789 | 0.2789 | 0.2789 | 0.0 | 80.18 Neigh | 0.017998 | 0.017998 | 0.017998 | 0.0 | 5.17 Comm | 0.012835 | 0.012835 | 0.012835 | 0.0 | 3.69 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.14 Other | | 0.03751 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471779 -410.4761 -410.4761 -65.749438 -181.01812 198.79463 -215.02482 -410.4761 0 1471800 -410.47634 -410.47634 -45.975671 -42.05913 -40.458737 -55.409145 -410.47634 0 1471900 -410.47638 -410.47638 2.2215699 4.5121914 0.095322408 2.0571959 -410.47638 0 1472000 -410.47638 -410.47638 0.61733397 -0.48798614 1.5193974 0.82059062 -410.47638 0 1472100 -410.47638 -410.47638 -0.44224453 -0.5722249 0.1892301 -0.94373878 -410.47638 0 1472200 -410.47638 -410.47638 0.25145866 0.24828133 0.44808484 0.058009813 -410.47638 0 1472300 -410.47638 -410.47638 0.00011242174 -0.00098373048 -9.7873436e-05 0.0014188691 -410.47638 0 1472400 -410.47638 -410.47638 2.2570015e-05 1.4684466e-05 -5.4392022e-06 5.846478e-05 -410.47638 0 1472500 -410.47638 -410.47638 9.8176054e-06 -1.5258337e-05 3.708392e-05 7.6272333e-06 -410.47638 0 1472600 -410.47638 -410.47638 1.7471685e-08 4.3484705e-09 3.7091689e-09 4.4357414e-08 -410.47638 0 1472700 -410.47638 -410.47638 2.5178646e-09 2.6531719e-09 4.768403e-09 1.320189e-10 -410.47638 0 1472722 -410.47638 -410.47638 -1.8235802e-09 -4.8912626e-10 -1.2482289e-09 -3.7333855e-09 -410.47638 0 Loop time of 0.60307 on 1 procs for 943 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476095913 -410.476380787 -410.476380787 Force two-norm initial, final = 0.300995 3.82142e-12 Force max component initial, final = 0.183922 3.19353e-12 Final line search alpha, max atom move = 1 3.19353e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5028 | 0.5028 | 0.5028 | 0.0 | 83.37 Neigh | 0.010991 | 0.010991 | 0.010991 | 0.0 | 1.82 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 3.49 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.15 Other | | 0.06716 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472722 -410.47305 -410.47305 7.4327272 -254.47997 234.14497 42.633177 -410.47305 0 1472800 -410.47312 -410.47312 -0.53084546 -0.89382795 -0.30919493 -0.38951349 -410.47312 0 1472900 -410.47312 -410.47312 0.016269288 0.05957818 0.26151915 -0.27228947 -410.47312 0 1473000 -410.47312 -410.47312 -0.01646026 -0.24224294 -0.11776154 0.3106237 -410.47312 0 1473100 -410.47312 -410.47312 -0.09862243 -0.068939697 -0.084836211 -0.14209138 -410.47312 0 1473200 -410.47312 -410.47312 0.016996593 0.010891804 0.023587601 0.016510373 -410.47312 0 1473226 -410.47312 -410.47312 7.0034302e-05 0.0028113359 -0.0052658467 0.0026646138 -410.47312 0 Loop time of 0.305968 on 1 procs for 504 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473045261 -410.47312435 -410.47312435 Force two-norm initial, final = 0.298914 5.80174e-06 Force max component initial, final = 0.217658 4.50303e-06 Final line search alpha, max atom move = 1 4.50303e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25709 | 0.25709 | 0.25709 | 0.0 | 84.03 Neigh | 0.0039518 | 0.0039518 | 0.0039518 | 0.0 | 1.29 Comm | 0.010735 | 0.010735 | 0.010735 | 0.0 | 3.51 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.15 Other | | 0.03364 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473226 -410.44837 -410.44837 71.544644 -307.16486 255.91497 265.88382 -410.44837 0 1473300 -410.4488 -410.4488 0.20757499 18.7378 -5.2180483 -12.897026 -410.4488 0 1473400 -410.4488 -410.4488 -0.56668761 -0.64265098 0.74399353 -1.8014054 -410.4488 0 1473500 -410.4488 -410.4488 -0.22727501 -0.28267468 0.034636072 -0.43378643 -410.4488 0 1473600 -410.4488 -410.4488 0.010054578 0.079639011 -0.071441735 0.021966456 -410.4488 0 1473681 -410.4488 -410.4488 0.0010228728 -0.0013813859 0.00088714939 0.0035628549 -410.4488 0 Loop time of 0.289855 on 1 procs for 455 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4483702 -410.448802566 -410.448802566 Force two-norm initial, final = 0.417674 3.95136e-06 Force max component initial, final = 0.262722 3.04711e-06 Final line search alpha, max atom move = 1 3.04711e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23959 | 0.23959 | 0.23959 | 0.0 | 82.66 Neigh | 0.0070941 | 0.0070941 | 0.0070941 | 0.0 | 2.45 Comm | 0.010485 | 0.010485 | 0.010485 | 0.0 | 3.62 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.14 Other | | 0.03221 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473681 -410.40859 -410.40859 74.869254 -343.41093 235.28719 332.7315 -410.40859 0 1473700 -410.4093 -410.4093 38.612349 15.273876 42.938201 57.624968 -410.4093 0 1473800 -410.40937 -410.40937 2.3805397 0.4432036 5.4716314 1.2267843 -410.40937 0 1473900 -410.40937 -410.40937 -0.73423703 -0.40908665 -1.7756776 -0.017946872 -410.40937 0 1474000 -410.40937 -410.40937 -0.16735475 -0.71046537 0.54699815 -0.33859703 -410.40937 0 1474100 -410.40937 -410.40937 -0.53514244 -0.11999295 -0.81574055 -0.66969382 -410.40937 0 1474200 -410.40937 -410.40937 -0.0023250466 -0.035871007 -0.067730844 0.096626712 -410.40937 0 1474300 -410.40937 -410.40937 -0.09758269 -0.12118593 -0.10122329 -0.070338854 -410.40937 0 1474400 -410.40937 -410.40937 0.012871891 0.070353322 0.0092517965 -0.040989444 -410.40937 0 1474500 -410.40937 -410.40937 0.00043010244 0.00058001221 0.00028536274 0.00042493236 -410.40937 0 1474600 -410.40937 -410.40937 5.9762556e-10 -6.3328857e-08 -4.6847906e-07 5.336008e-07 -410.40937 0 1474700 -410.40937 -410.40937 1.1563708e-08 1.5995763e-08 8.7579581e-09 9.9374034e-09 -410.40937 0 1474800 -410.40937 -410.40937 -1.3959008e-09 -2.5233251e-09 -5.3687864e-09 3.7044089e-09 -410.40937 0 1474826 -410.40937 -410.40937 8.0182149e-10 -1.6481579e-10 -1.4528093e-09 4.0230895e-09 -410.40937 0 Loop time of 0.721732 on 1 procs for 1145 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408594448 -410.409371089 -410.409371089 Force two-norm initial, final = 0.469682 4.03523e-12 Force max component initial, final = 0.29374 3.44082e-12 Final line search alpha, max atom move = 1 3.44082e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60016 | 0.60016 | 0.60016 | 0.0 | 83.16 Neigh | 0.015955 | 0.015955 | 0.015955 | 0.0 | 2.21 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 3.50 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.15 Other | | 0.07908 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474826 -410.452 -410.452 -78.031603 -5.6802589 107.55477 -335.96932 -410.452 0 1474900 -410.4528 -410.4528 3.0074519 -9.8457591 -1.1490796 20.017195 -410.4528 0 1475000 -410.45281 -410.45281 -3.0049164 -2.2404275 -2.5737368 -4.2005848 -410.45281 0 1475100 -410.45281 -410.45281 -1.7353419 -1.4527858 -2.3198225 -1.4334173 -410.45281 0 1475200 -410.45281 -410.45281 -1.1728262 -0.76866344 -1.9946139 -0.75520115 -410.45281 0 1475300 -410.45281 -410.45281 -0.22918162 -0.31819749 -0.14254536 -0.22680202 -410.45281 0 1475400 -410.45281 -410.45281 0.00020870441 0.0019166886 -0.0045321034 0.0032415281 -410.45281 0 1475409 -410.45281 -410.45281 8.6971396e-05 0.00012149955 0.0009026032 -0.00076318856 -410.45281 0 Loop time of 0.374473 on 1 procs for 583 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451995684 -410.45280875 -410.45280875 Force two-norm initial, final = 0.323356 1.1876e-06 Force max component initial, final = 0.28739 7.71956e-07 Final line search alpha, max atom move = 1 7.71956e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30314 | 0.30314 | 0.30314 | 0.0 | 80.95 Neigh | 0.017038 | 0.017038 | 0.017038 | 0.0 | 4.55 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 3.63 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.14 Other | | 0.04009 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475409 -410.40871 -410.40871 88.093896 -357.78602 252.73471 369.333 -410.40871 0 1475500 -410.40962 -410.40962 5.700975 3.3287256 7.3464599 6.4277394 -410.40962 0 1475600 -410.40962 -410.40962 -3.429385 -2.8940649 -2.8813284 -4.5127617 -410.40962 0 1475700 -410.40962 -410.40962 -0.61175723 -1.0097676 -0.97705818 0.15155405 -410.40962 0 1475800 -410.40962 -410.40962 -0.053896654 0.31969828 -0.34053227 -0.14085597 -410.40962 0 1475900 -410.40962 -410.40962 -0.13588419 -0.063540317 -0.17340689 -0.17070535 -410.40962 0 1476000 -410.40962 -410.40962 0.010951335 0.0084260489 0.0083709249 0.016057032 -410.40962 0 1476030 -410.40962 -410.40962 7.0706972e-05 -0.00041663718 0.00018657701 0.00044218109 -410.40962 0 Loop time of 0.384688 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40870663 -410.40962212 -410.40962212 Force two-norm initial, final = 0.505243 1.26501e-06 Force max component initial, final = 0.315909 3.78177e-07 Final line search alpha, max atom move = 1 3.78177e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31867 | 0.31867 | 0.31867 | 0.0 | 82.84 Neigh | 0.010768 | 0.010768 | 0.010768 | 0.0 | 2.80 Comm | 0.013393 | 0.013393 | 0.013393 | 0.0 | 3.48 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.14 Other | | 0.0412 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476030 -410.36136 -410.36136 102.2354 -335.76837 228.9221 413.55246 -410.36136 0 1476100 -410.36254 -410.36254 12.747467 7.0716306 19.854554 11.316217 -410.36254 0 1476200 -410.36257 -410.36257 -0.33734173 -0.18583799 -0.32772694 -0.49846025 -410.36257 0 1476300 -410.36257 -410.36257 0.12846468 0.2960796 0.41740681 -0.32809239 -410.36257 0 1476400 -410.36257 -410.36257 -0.0214475 -0.62312354 1.0786789 -0.51989788 -410.36257 0 1476500 -410.36257 -410.36257 0.023411849 0.013137237 -0.034469678 0.091567987 -410.36257 0 1476583 -410.36257 -410.36257 -0.003125768 -0.0058026494 -0.0023025845 -0.00127207 -410.36257 0 Loop time of 0.36154 on 1 procs for 553 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361362862 -410.362573106 -410.362573106 Force two-norm initial, final = 0.514075 5.48938e-06 Force max component initial, final = 0.353755 4.96562e-06 Final line search alpha, max atom move = 1 4.96562e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29013 | 0.29013 | 0.29013 | 0.0 | 80.25 Neigh | 0.02 | 0.02 | 0.02 | 0.0 | 5.53 Comm | 0.013074 | 0.013074 | 0.013074 | 0.0 | 3.62 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.13 Other | | 0.03777 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476583 -410.31596 -410.31596 98.789716 -292.21854 192.61369 395.974 -410.31596 0 1476600 -410.31685 -410.31685 -6.3397213 -0.57014983 -3.0021164 -15.446898 -410.31685 0 1476700 -410.31695 -410.31695 0.71771503 0.88263603 -0.14329584 1.4138049 -410.31695 0 1476800 -410.31695 -410.31695 1.2518904 -0.76306711 2.1033634 2.4153747 -410.31695 0 1476900 -410.31695 -410.31695 0.43149062 0.56937255 0.043873756 0.68122554 -410.31695 0 1477000 -410.31695 -410.31695 0.21860672 0.59395946 -0.024487244 0.086347929 -410.31695 0 1477100 -410.31695 -410.31695 -0.023538335 0.075641352 -0.17624028 0.029983928 -410.31695 0 1477200 -410.31695 -410.31695 -0.38364974 -0.21754115 -0.52446981 -0.40893827 -410.31695 0 1477300 -410.31695 -410.31695 -0.014737187 -0.0045119791 0.0029585708 -0.042658153 -410.31695 0 1477400 -410.31695 -410.31695 -0.00074766675 -0.0022519792 0.0017027813 -0.0016938023 -410.31695 0 1477442 -410.31695 -410.31695 -0.00040390003 -0.0002477654 -0.00049960002 -0.00046433468 -410.31695 0 Loop time of 0.606583 on 1 procs for 859 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315960633 -410.316948247 -410.316948247 Force two-norm initial, final = 0.470288 1.06716e-06 Force max component initial, final = 0.33876 4.27397e-07 Final line search alpha, max atom move = 1 4.27397e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49732 | 0.49732 | 0.49732 | 0.0 | 81.99 Neigh | 0.018656 | 0.018656 | 0.018656 | 0.0 | 3.08 Comm | 0.021443 | 0.021443 | 0.021443 | 0.0 | 3.54 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.16 Other | | 0.06805 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477442 -410.27579 -410.27579 152.43811 -182.85661 186.90395 453.267 -410.27579 0 1477500 -410.27673 -410.27673 -3.982795 -12.473839 1.7903675 -1.2649136 -410.27673 0 1477600 -410.27676 -410.27676 1.8734596 1.3132352 -0.36168018 4.6688238 -410.27676 0 1477700 -410.27676 -410.27676 0.90402694 -0.24898568 0.1539701 2.8070964 -410.27676 0 1477800 -410.27676 -410.27676 -0.21736849 -0.025757404 -0.59516168 -0.031186395 -410.27676 0 1477900 -410.27676 -410.27676 -0.0059001105 -0.0059065133 -0.0049830845 -0.0068107337 -410.27676 0 1477949 -410.27676 -410.27676 -0.00062931926 -0.00071254123 -0.00023424014 -0.00094117642 -410.27676 0 Loop time of 0.362391 on 1 procs for 507 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275785536 -410.276758449 -410.276758449 Force two-norm initial, final = 0.464332 2.20631e-06 Force max component initial, final = 0.387806 8.05187e-07 Final line search alpha, max atom move = 1 8.05187e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28599 | 0.28599 | 0.28599 | 0.0 | 78.92 Neigh | 0.023723 | 0.023723 | 0.023723 | 0.0 | 6.55 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 3.65 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.15 Other | | 0.03879 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477949 -410.24532 -410.24532 120.65504 -127.35326 137.5027 351.81568 -410.24532 0 1478000 -410.2459 -410.2459 10.353972 2.1124519 31.836902 -2.8874369 -410.2459 0 1478100 -410.24592 -410.24592 0.33561365 0.46267918 -0.62271974 1.1668815 -410.24592 0 1478200 -410.24592 -410.24592 0.14786723 0.083788933 -4.0856486e-05 0.35985362 -410.24592 0 1478300 -410.24592 -410.24592 0.074777414 0.081042825 0.11340784 0.029881574 -410.24592 0 1478400 -410.24592 -410.24592 -0.00016472057 0.001237199 -0.0021223478 0.00039098709 -410.24592 0 1478500 -410.24592 -410.24592 -5.2806404e-08 1.4636723e-06 2.6852455e-06 -4.3073371e-06 -410.24592 0 1478600 -410.24592 -410.24592 -4.2967573e-10 4.7059648e-09 -1.4894457e-08 8.8994648e-09 -410.24592 0 1478700 -410.24592 -410.24592 6.4252029e-09 -3.2976149e-09 1.6987063e-08 5.5861601e-09 -410.24592 0 1478797 -410.24592 -410.24592 6.0352041e-10 7.5824556e-10 -1.1701991e-10 1.1693356e-09 -410.24592 0 Loop time of 0.535394 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245324899 -410.245917771 -410.245917771 Force two-norm initial, final = 0.35437 1.67863e-12 Force max component initial, final = 0.301043 1.00053e-12 Final line search alpha, max atom move = 1 1.00053e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4422 | 0.4422 | 0.4422 | 0.0 | 82.59 Neigh | 0.017014 | 0.017014 | 0.017014 | 0.0 | 3.18 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 3.48 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.15 Other | | 0.05661 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478797 -410.22507 -410.22507 88.612396 -55.549775 84.45321 236.93375 -410.22507 0 1478800 -410.2251 -410.2251 113.43548 97.222132 38.004383 205.07994 -410.2251 0 1478900 -410.22533 -410.22533 -3.6164277 0.72248429 -4.2665592 -7.3052083 -410.22533 0 1479000 -410.22533 -410.22533 -0.57136085 -0.23768491 -0.84739872 -0.62899894 -410.22533 0 1479100 -410.22533 -410.22533 -0.0056199279 -0.049188369 0.053836127 -0.021507542 -410.22533 0 1479200 -410.22533 -410.22533 0.0016623676 0.11161114 -0.058649593 -0.047974441 -410.22533 0 1479300 -410.22533 -410.22533 -2.7731372e-05 -0.00022386235 0.00037373002 -0.00023306179 -410.22533 0 1479400 -410.22533 -410.22533 -5.8059404e-06 -1.3109388e-05 -1.0593058e-05 6.284625e-06 -410.22533 0 1479500 -410.22533 -410.22533 9.5019224e-09 2.7057979e-09 2.5978147e-07 -2.339815e-07 -410.22533 0 1479600 -410.22533 -410.22533 9.4012428e-09 7.6753013e-10 2.5312433e-08 2.1237654e-09 -410.22533 0 1479605 -410.22533 -410.22533 -1.3173742e-08 1.4975886e-08 -1.0874765e-08 -4.3622347e-08 -410.22533 0 Loop time of 0.505344 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.225068047 -410.225329392 -410.225329392 Force two-norm initial, final = 0.229387 4.10782e-11 Force max component initial, final = 0.202761 3.73296e-11 Final line search alpha, max atom move = 1 3.73296e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42417 | 0.42417 | 0.42417 | 0.0 | 83.94 Neigh | 0.0086782 | 0.0086782 | 0.0086782 | 0.0 | 1.72 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 3.42 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.15 Other | | 0.05428 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479605 -410.21666 -410.21666 50.595212 7.4266353 35.621694 108.73731 -410.21666 0 1479700 -410.21673 -410.21673 -0.50211151 -0.4970454 -0.51568037 -0.49360876 -410.21673 0 1479800 -410.21673 -410.21673 0.18287811 0.31178631 0.12028999 0.11655804 -410.21673 0 1479900 -410.21673 -410.21673 0.49354757 0.64401765 0.48659418 0.35003088 -410.21673 0 1480000 -410.21673 -410.21673 0.22174166 0.19729715 0.23130017 0.23662767 -410.21673 0 1480100 -410.21673 -410.21673 0.0019414959 0.0045301418 -0.0025894689 0.0038838148 -410.21673 0 1480122 -410.21673 -410.21673 0.0036544916 0.0049641301 0.0038467082 0.0021526365 -410.21673 0 Loop time of 0.313052 on 1 procs for 517 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.216663915 -410.216727172 -410.216727172 Force two-norm initial, final = 0.10287 8.49038e-06 Force max component initial, final = 0.0930609 4.24864e-06 Final line search alpha, max atom move = 1 4.24864e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26331 | 0.26331 | 0.26331 | 0.0 | 84.11 Neigh | 0.00477 | 0.00477 | 0.00477 | 0.0 | 1.52 Comm | 0.010817 | 0.010817 | 0.010817 | 0.0 | 3.46 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.14 Other | | 0.03361 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480122 -410.21953 -410.21953 -29.593243 -24.261157 -18.038514 -46.480059 -410.21953 0 1480200 -410.21956 -410.21956 -0.075608601 -1.4534413 2.4463404 -1.2197249 -410.21956 0 1480300 -410.21956 -410.21956 -0.39218799 -0.23664711 -0.95010503 0.010188182 -410.21956 0 1480400 -410.21956 -410.21956 -0.00024559383 0.0023872952 0.0021931062 -0.0053171829 -410.21956 0 1480500 -410.21956 -410.21956 -2.0299659e-06 -0.00053369236 0.0001868183 0.00034078416 -410.21956 0 1480530 -410.21956 -410.21956 -0.00039807335 -0.00017476313 -0.00034954336 -0.00066991356 -410.21956 0 Loop time of 0.242811 on 1 procs for 408 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21953056 -410.219555529 -410.219555529 Force two-norm initial, final = 0.0516097 6.85389e-07 Force max component initial, final = 0.0397808 5.73353e-07 Final line search alpha, max atom move = 1 5.73353e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20386 | 0.20386 | 0.20386 | 0.0 | 83.96 Neigh | 0.0050337 | 0.0050337 | 0.0050337 | 0.0 | 2.07 Comm | 0.0082252 | 0.0082252 | 0.0082252 | 0.0 | 3.39 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.15 Other | | 0.02526 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480530 -410.23426 -410.23426 -67.083215 37.556204 -65.615921 -173.18993 -410.23426 0 1480600 -410.23442 -410.23442 1.1096355 0.9871621 1.761809 0.57993548 -410.23442 0 1480700 -410.23442 -410.23442 -0.14351676 -0.31429805 0.23794254 -0.35419476 -410.23442 0 1480800 -410.23442 -410.23442 0.46432189 0.45355575 0.32071662 0.61869331 -410.23442 0 1480900 -410.23442 -410.23442 0.00095705584 0.032645339 -0.031807011 0.0020328397 -410.23442 0 1480961 -410.23442 -410.23442 0.0010736515 0.0014573644 -0.00012345287 0.0018870429 -410.23442 0 Loop time of 0.289006 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.234259771 -410.234420696 -410.234420696 Force two-norm initial, final = 0.169438 2.13512e-06 Force max component initial, final = 0.148224 1.61505e-06 Final line search alpha, max atom move = 1 1.61505e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2348 | 0.2348 | 0.2348 | 0.0 | 81.24 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 4.28 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 3.57 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.14 Other | | 0.03104 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480961 -410.25936 -410.25936 -100.76124 101.99271 -116.75054 -287.52588 -410.25936 0 1481000 -410.25978 -410.25978 34.751483 29.464443 56.757926 18.032079 -410.25978 0 1481100 -410.2598 -410.2598 0.85471037 1.999701 0.4405377 0.12389242 -410.2598 0 1481200 -410.2598 -410.2598 0.50952385 0.41254324 0.68962575 0.42640255 -410.2598 0 1481300 -410.2598 -410.2598 0.84090863 1.7065651 -0.30529284 1.1214537 -410.2598 0 1481400 -410.2598 -410.2598 0.0035762133 0.008852255 -0.0080532612 0.009929646 -410.2598 0 1481500 -410.2598 -410.2598 -0.0012608395 -0.0020321572 -0.0015108807 -0.00023948057 -410.2598 0 1481600 -410.2598 -410.2598 -3.805405e-06 -4.5672133e-05 4.1338299e-05 -7.0823806e-06 -410.2598 0 1481672 -410.2598 -410.2598 -1.3487883e-07 -4.0473687e-07 1.3712128e-07 -1.3702088e-07 -410.2598 0 Loop time of 0.455268 on 1 procs for 711 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.259362286 -410.259803614 -410.259803614 Force two-norm initial, final = 0.291561 5.70417e-10 Force max component initial, final = 0.246064 3.46314e-10 Final line search alpha, max atom move = 1 3.46314e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37235 | 0.37235 | 0.37235 | 0.0 | 81.79 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 4.03 Comm | 0.016001 | 0.016001 | 0.016001 | 0.0 | 3.51 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.13 Other | | 0.04786 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481672 -410.29419 -410.29419 -127.46388 159.79768 -160.94558 -381.24374 -410.29419 0 1481700 -410.29491 -410.29491 -39.311074 -14.796776 -63.162997 -39.973447 -410.29491 0 1481800 -410.29496 -410.29496 1.0237447 -2.2907825 1.8022407 3.5597759 -410.29496 0 1481900 -410.29496 -410.29496 -0.20499829 -2.5484666 1.2286508 0.70482086 -410.29496 0 1482000 -410.29496 -410.29496 0.73468021 0.57903418 0.48068088 1.1443256 -410.29496 0 1482100 -410.29496 -410.29496 -0.079897674 0.1586782 -0.17510476 -0.22326646 -410.29496 0 1482200 -410.29496 -410.29496 -0.08096991 -0.058148071 -0.14719082 -0.037570838 -410.29496 0 1482300 -410.29496 -410.29496 -0.067293077 -0.10801819 -0.059996477 -0.033864567 -410.29496 0 1482400 -410.29496 -410.29496 -0.0032740909 -0.0030063239 -0.0035668574 -0.0032490916 -410.29496 0 1482500 -410.29496 -410.29496 5.6632052e-06 -8.980483e-06 7.9340348e-06 1.8036064e-05 -410.29496 0 1482600 -410.29496 -410.29496 6.5557015e-08 5.2582683e-08 6.2633349e-08 8.1455012e-08 -410.29496 0 1482700 -410.29496 -410.29496 8.3981651e-09 1.02827e-08 9.3365554e-10 1.397814e-08 -410.29496 0 1482762 -410.29496 -410.29496 -1.5535232e-09 5.5740847e-10 -1.6197641e-09 -3.5982138e-09 -410.29496 0 Loop time of 1.0457 on 1 procs for 1090 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294186736 -410.294959668 -410.294959668 Force two-norm initial, final = 0.394832 3.78002e-12 Force max component initial, final = 0.326241 3.0793e-12 Final line search alpha, max atom move = 1 3.0793e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88796 | 0.88796 | 0.88796 | 0.0 | 84.91 Neigh | 0.013781 | 0.013781 | 0.013781 | 0.0 | 1.32 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 2.50 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.11 Other | | 0.1165 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482762 -410.3355 -410.3355 -130.73685 253.62581 -197.05817 -448.77819 -410.3355 0 1482800 -410.33649 -410.33649 -6.3915294 -0.66133428 -20.11101 1.5977558 -410.33649 0 1482900 -410.33654 -410.33654 -0.87692621 -0.34435319 -1.5781778 -0.70824763 -410.33654 0 1483000 -410.33654 -410.33654 -0.35271353 0.16973744 -0.55288704 -0.67499098 -410.33654 0 1483100 -410.33654 -410.33654 -0.20339275 -0.42864305 0.0093021602 -0.19083738 -410.33654 0 1483200 -410.33654 -410.33654 0.0037828234 0.0025240299 0.0066103274 0.002214113 -410.33654 0 1483300 -410.33654 -410.33654 3.1222166e-05 0.0004072548 -0.00020280791 -0.00011078039 -410.33654 0 1483350 -410.33654 -410.33654 3.8688403e-05 3.1998794e-05 2.5337573e-05 5.8728841e-05 -410.33654 0 Loop time of 0.518912 on 1 procs for 588 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.335500418 -410.336536828 -410.336536828 Force two-norm initial, final = 0.488468 6.35878e-08 Force max component initial, final = 0.38399 5.02557e-08 Final line search alpha, max atom move = 1 5.02557e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39183 | 0.39183 | 0.39183 | 0.0 | 75.51 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 5.87 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 2.56 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.08267 | | | 15.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483350 -410.37973 -410.37973 -110.61819 304.31559 -218.99943 -417.17071 -410.37973 0 1483400 -410.38085 -410.38085 -38.467923 -7.6874926 -56.935493 -50.780784 -410.38085 0 1483500 -410.38092 -410.38092 -1.3722203 0.076119624 -2.4774033 -1.7153771 -410.38092 0 1483600 -410.38092 -410.38092 -0.25134684 0.59765749 -0.078070891 -1.2736271 -410.38092 0 1483700 -410.38092 -410.38092 -0.48699742 -0.38326488 -0.87255913 -0.20516825 -410.38092 0 1483800 -410.38092 -410.38092 -0.047335651 -0.0388853 -0.029514214 -0.07360744 -410.38092 0 1483900 -410.38092 -410.38092 -3.0893023e-05 -8.1652241e-05 3.9789052e-05 -5.0815878e-05 -410.38092 0 1484000 -410.38092 -410.38092 -2.6724034e-06 -4.1948865e-06 2.9887035e-06 -6.8110274e-06 -410.38092 0 1484100 -410.38092 -410.38092 1.8934148e-07 1.7446389e-07 2.0760797e-07 1.8595258e-07 -410.38092 0 1484200 -410.38092 -410.38092 -2.7136204e-09 1.1973315e-08 -4.5084345e-09 -1.5605742e-08 -410.38092 0 1484277 -410.38092 -410.38092 8.9623374e-09 -1.9449382e-08 8.1230389e-08 -3.4893995e-08 -410.38092 0 Loop time of 0.606272 on 1 procs for 927 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379730792 -410.380915876 -410.380915876 Force two-norm initial, final = 0.496871 8.61885e-11 Force max component initial, final = 0.356908 6.94978e-11 Final line search alpha, max atom move = 1 6.94978e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50325 | 0.50325 | 0.50325 | 0.0 | 83.01 Neigh | 0.022044 | 0.022044 | 0.022044 | 0.0 | 3.64 Comm | 0.020378 | 0.020378 | 0.020378 | 0.0 | 3.36 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.13 Other | | 0.05962 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484277 -410.42327 -410.42327 -79.988604 350.27288 -243.24507 -346.99362 -410.42327 0 1484300 -410.42425 -410.42425 -55.611007 -48.995165 -41.908223 -75.929634 -410.42425 0 1484400 -410.42436 -410.42436 1.9834783 1.9234013 0.16823002 3.8588035 -410.42436 0 1484500 -410.42436 -410.42436 -0.74875725 -2.4852855 1.493815 -1.2548012 -410.42436 0 1484600 -410.42436 -410.42436 -0.0014852635 0.0032714606 -0.0017595686 -0.0059676826 -410.42436 0 1484700 -410.42436 -410.42436 -8.9310854e-05 -0.0018483014 0.00046290572 0.0011174632 -410.42436 0 1484800 -410.42436 -410.42436 2.2510771e-06 3.313035e-06 3.2327786e-06 2.0741759e-07 -410.42436 0 1484900 -410.42436 -410.42436 1.0578414e-08 7.574017e-09 1.1561196e-08 1.2600028e-08 -410.42436 0 1485000 -410.42436 -410.42436 -1.9170704e-09 -1.312378e-09 2.9068763e-09 -7.3457095e-09 -410.42436 0 1485100 -410.42436 -410.42436 3.1825541e-09 -4.8518651e-10 2.0862801e-09 7.9465688e-09 -410.42436 0 1485159 -410.42436 -410.42436 2.847527e-10 1.3398948e-09 -1.2518605e-09 7.6622379e-10 -410.42436 0 Loop time of 0.909185 on 1 procs for 882 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423268325 -410.424360607 -410.424360607 Force two-norm initial, final = 0.485436 1.96484e-12 Force max component initial, final = 0.29964 1.14575e-12 Final line search alpha, max atom move = 1 1.14575e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7955 | 0.7955 | 0.7955 | 0.0 | 87.50 Neigh | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.61 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 2.40 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.0671 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485159 -410.4602 -410.4602 -101.15838 337.74934 -273.36417 -367.86029 -410.4602 0 1485200 -410.46094 -410.46094 38.387003 29.507364 60.6531 25.000544 -410.46094 0 1485300 -410.46099 -410.46099 2.7401178 8.6244087 9.0447861 -9.4488413 -410.46099 0 1485400 -410.46099 -410.46099 1.7453635 3.0921879 2.1149377 0.028964863 -410.46099 0 1485500 -410.46099 -410.46099 0.017759881 0.028831832 0.040297528 -0.015849718 -410.46099 0 1485600 -410.46099 -410.46099 0.00035967896 0.00055980277 0.0010511147 -0.00053188057 -410.46099 0 1485601 -410.46099 -410.46099 -1.2276952e-06 -0.0035866992 0.0024189957 0.0011640204 -410.46099 0 Loop time of 0.326611 on 1 procs for 442 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460196016 -410.460994598 -410.460994598 Force two-norm initial, final = 0.498166 3.8401e-06 Force max component initial, final = 0.314652 3.06669e-06 Final line search alpha, max atom move = 1 3.06669e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25056 | 0.25056 | 0.25056 | 0.0 | 76.72 Neigh | 0.030344 | 0.030344 | 0.030344 | 0.0 | 9.29 Comm | 0.01228 | 0.01228 | 0.01228 | 0.0 | 3.76 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.13 Other | | 0.03289 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485601 -410.48236 -410.48236 -62.243539 318.28986 -276.84218 -228.1783 -410.48236 0 1485700 -410.48272 -410.48272 -1.4839797 2.4023029 -6.3087849 -0.54545709 -410.48272 0 1485800 -410.48272 -410.48272 -0.017436986 -0.079203126 -0.021523648 0.048415816 -410.48272 0 1485900 -410.48272 -410.48272 0.044625671 0.047051907 -0.021983833 0.10880894 -410.48272 0 1485955 -410.48272 -410.48272 6.4723096e-06 0.00014349575 -6.8040274e-05 -5.6038543e-05 -410.48272 0 Loop time of 0.252639 on 1 procs for 354 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482362065 -410.482718154 -410.482718154 Force two-norm initial, final = 0.415431 7.79325e-06 Force max component initial, final = 0.27223 1.79351e-06 Final line search alpha, max atom move = 1 1.79351e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20671 | 0.20671 | 0.20671 | 0.0 | 81.82 Neigh | 0.0093687 | 0.0093687 | 0.0093687 | 0.0 | 3.71 Comm | 0.0088749 | 0.0088749 | 0.0088749 | 0.0 | 3.51 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.14 Other | | 0.02728 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485955 -410.48426 -410.48426 -54.678054 248.69933 -279.55209 -133.1814 -410.48426 0 1486000 -410.48436 -410.48436 -2.6474503 6.5504893 3.7165959 -18.209436 -410.48436 0 1486100 -410.48436 -410.48436 -0.0010276375 -0.58088692 0.092905051 0.48489895 -410.48436 0 1486200 -410.48436 -410.48436 -0.059003742 -0.073091466 -0.10697571 0.0030559462 -410.48436 0 1486300 -410.48436 -410.48436 0.068417619 0.13520167 0.079290863 -0.0092396791 -410.48436 0 1486400 -410.48436 -410.48436 0.00021897498 -0.0034729994 -0.0035084333 0.0076383576 -410.48436 0 1486500 -410.48436 -410.48436 -2.1065111e-06 7.2269715e-05 5.1951764e-05 -0.00013054101 -410.48436 0 1486600 -410.48436 -410.48436 2.4895182e-07 5.8483691e-08 3.0487649e-07 3.8349527e-07 -410.48436 0 1486700 -410.48436 -410.48436 -7.6727455e-09 -8.8120033e-09 3.1161697e-09 -1.7322403e-08 -410.48436 0 1486781 -410.48436 -410.48436 4.1011023e-09 6.5538339e-09 -3.2917e-11 5.7823899e-09 -410.48436 0 Loop time of 0.698826 on 1 procs for 826 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484263643 -410.484362627 -410.484362627 Force two-norm initial, final = 0.340305 7.808e-12 Force max component initial, final = 0.239086 5.60358e-12 Final line search alpha, max atom move = 1 5.60358e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 78.04 Neigh | 0.0044246 | 0.0044246 | 0.0044246 | 0.0 | 0.63 Comm | 0.030879 | 0.030879 | 0.030879 | 0.0 | 4.42 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.12 Other | | 0.1172 | | | 16.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486781 -410.46243 -410.46243 69.008357 224.54346 -247.81098 230.29259 -410.46243 0 1486800 -410.46282 -410.46282 31.813396 34.35129 34.227143 26.861754 -410.46282 0 1486900 -410.4629 -410.4629 2.0117478 0.31629019 3.3565992 2.3623539 -410.4629 0 1487000 -410.46291 -410.46291 1.8642836 0.32164192 0.37769331 4.8935157 -410.46291 0 1487100 -410.46291 -410.46291 1.7295235 1.6960943 2.1780782 1.3143978 -410.46291 0 1487200 -410.46291 -410.46291 1.1503718 1.2731453 1.9488856 0.22908452 -410.46291 0 1487300 -410.46291 -410.46291 1.101868 0.98817255 1.4304546 0.8869768 -410.46291 0 1487400 -410.46291 -410.46291 0.70874591 0.73213618 0.37261627 1.0214853 -410.46291 0 1487500 -410.46291 -410.46291 0.78694518 0.83013472 1.4677341 0.062966667 -410.46291 0 1487600 -410.46291 -410.46291 0.43813376 0.26395215 1.0180752 0.032373908 -410.46291 0 1487700 -410.46291 -410.46291 -0.050360834 -0.33649506 0.15643961 0.028972952 -410.46291 0 1487800 -410.46291 -410.46291 -0.012412822 0.052189256 -0.053004424 -0.036423298 -410.46291 0 1487900 -410.46291 -410.46291 0.0021586391 0.0017785784 0.0053147545 -0.00061741561 -410.46291 0 1488000 -410.46291 -410.46291 -1.5559082e-06 -3.2368131e-06 -2.6335157e-06 1.2026042e-06 -410.46291 0 1488098 -410.46291 -410.46291 1.4304737e-07 2.3789214e-07 5.5964591e-08 1.3528538e-07 -410.46291 0 Loop time of 1.002 on 1 procs for 1317 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462429482 -410.462912769 -410.462912769 Force two-norm initial, final = 0.355617 2.41154e-10 Force max component initial, final = 0.211932 2.03428e-10 Final line search alpha, max atom move = 1 2.03428e-10 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83827 | 0.83827 | 0.83827 | 0.0 | 83.66 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 2.62 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 3.16 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.14 Other | | 0.1042 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488098 -410.41587 -410.41587 182.61963 161.71798 -195.41963 581.56055 -410.41587 0 1488100 -410.416 -410.416 -0.029786576 37.698285 47.301354 -85.088998 -410.416 0 1488200 -410.41737 -410.41737 1.4392284 10.658349 6.6944028 -13.035067 -410.41737 0 1488300 -410.41738 -410.41738 1.4720664 0.021758931 4.2271813 0.16725908 -410.41738 0 1488400 -410.41738 -410.41738 0.0065663913 0.0067170835 -0.0049610149 0.017943105 -410.41738 0 1488500 -410.41738 -410.41738 -0.00036086939 0.0043704251 -0.006124324 0.00067129066 -410.41738 0 1488517 -410.41738 -410.41738 6.6627442e-05 8.0058091e-05 3.5504805e-05 8.4319432e-05 -410.41738 0 Loop time of 0.307957 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415872512 -410.417380257 -410.417380257 Force two-norm initial, final = 0.562905 1.75534e-07 Force max component initial, final = 0.497385 7.21046e-08 Final line search alpha, max atom move = 1 7.21046e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24851 | 0.24851 | 0.24851 | 0.0 | 80.70 Neigh | 0.015167 | 0.015167 | 0.015167 | 0.0 | 4.92 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 3.51 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.14 Other | | 0.03293 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488517 -410.34684 -410.34684 209.74633 40.191941 -152.78946 741.83651 -410.34684 0 1488600 -410.34958 -410.34958 -0.89412037 3.6389133 0.63716901 -6.9584434 -410.34958 0 1488700 -410.3496 -410.3496 -0.6393537 -0.067706295 1.7381943 -3.5885491 -410.3496 0 1488800 -410.3496 -410.3496 -0.90391711 -1.0361719 0.19161017 -1.8671896 -410.3496 0 1488900 -410.3496 -410.3496 0.83009166 1.4240143 0.35151178 0.71474893 -410.3496 0 1489000 -410.3496 -410.3496 -0.04980459 0.017010639 -0.090125107 -0.076299302 -410.3496 0 1489100 -410.3496 -410.3496 3.4690001e-05 -5.8340335e-05 -7.7499801e-05 0.00023991014 -410.3496 0 1489156 -410.3496 -410.3496 6.2952901e-05 9.7210032e-05 3.2422432e-05 5.9226238e-05 -410.3496 0 Loop time of 0.729792 on 1 procs for 639 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346843372 -410.349598397 -410.349598397 Force two-norm initial, final = 0.682822 1.01308e-07 Force max component initial, final = 0.63455 8.31714e-08 Final line search alpha, max atom move = 1 8.31714e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62699 | 0.62699 | 0.62699 | 0.0 | 85.91 Neigh | 0.02756 | 0.02756 | 0.02756 | 0.0 | 3.78 Comm | 0.016879 | 0.016879 | 0.016879 | 0.0 | 2.31 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.09 Other | | 0.05761 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489156 -410.26129 -410.26129 311.98675 20.259173 -62.24576 977.94684 -410.26129 0 1489200 -410.26569 -410.26569 -19.629414 -22.790623 -21.594252 -14.503366 -410.26569 0 1489300 -410.26585 -410.26585 -1.9196042 -4.1150991 -3.5542083 1.9104947 -410.26585 0 1489400 -410.26585 -410.26585 1.2743054 1.0469672 2.5352649 0.24068418 -410.26585 0 1489500 -410.26585 -410.26585 0.37033116 0.038103641 0.36876637 0.70412346 -410.26585 0 1489600 -410.26585 -410.26585 0.0020319868 -0.027501156 -0.0045172496 0.038114366 -410.26585 0 1489700 -410.26585 -410.26585 8.2484757e-06 0.00041383921 -0.00026532874 -0.00012376504 -410.26585 0 1489800 -410.26585 -410.26585 -4.5962643e-06 -6.576148e-06 -2.5212822e-06 -4.6913626e-06 -410.26585 0 1489900 -410.26585 -410.26585 1.9697862e-08 -4.1207547e-08 1.0149825e-07 -1.1971146e-09 -410.26585 0 1490000 -410.26585 -410.26585 -1.8991945e-09 -2.2488743e-09 -4.2566103e-10 -3.0230482e-09 -410.26585 0 1490075 -410.26585 -410.26585 -2.2980024e-10 -4.4912777e-10 -1.3768911e-09 1.1366181e-09 -410.26585 0 Loop time of 0.621011 on 1 procs for 919 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.261291305 -410.26584999 -410.26584999 Force two-norm initial, final = 0.882501 1.8666e-12 Force max component initial, final = 0.836648 1.1783e-12 Final line search alpha, max atom move = 1 1.1783e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51405 | 0.51405 | 0.51405 | 0.0 | 82.78 Neigh | 0.025379 | 0.025379 | 0.025379 | 0.0 | 4.09 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 3.27 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.13 Other | | 0.06029 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490075 -410.16694 -410.16694 300.01123 -118.94476 -70.091413 1089.0699 -410.16694 0 1490100 -410.17204 -410.17204 12.316787 47.921642 -38.532695 27.561415 -410.17204 0 1490200 -410.17239 -410.17239 -0.85244433 0.0093868815 6.0735902 -8.6403101 -410.17239 0 1490300 -410.1724 -410.1724 0.8608404 0.77086152 0.49161441 1.3200453 -410.1724 0 1490400 -410.1724 -410.1724 0.0059534613 0.058471401 0.002023337 -0.042634354 -410.1724 0 1490500 -410.1724 -410.1724 -0.00058062888 0.0014234046 -0.0012170395 -0.0019482518 -410.1724 0 1490600 -410.1724 -410.1724 -2.2689072e-06 9.2583277e-05 9.2910869e-05 -0.00019230087 -410.1724 0 1490679 -410.1724 -410.1724 -7.8343539e-07 2.4063312e-05 -2.2234571e-05 -4.1790475e-06 -410.1724 0 Loop time of 0.414063 on 1 procs for 604 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.166940254 -410.172397958 -410.172397958 Force two-norm initial, final = 0.986538 2.84879e-08 Force max component initial, final = 0.931948 2.06014e-08 Final line search alpha, max atom move = 1 2.06014e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32649 | 0.32649 | 0.32649 | 0.0 | 78.85 Neigh | 0.031242 | 0.031242 | 0.031242 | 0.0 | 7.55 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 3.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.13 Other | | 0.04097 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490679 -410.06924 -410.06924 318.22772 -166.78468 -35.192741 1156.6606 -410.06924 0 1490700 -410.07464 -410.07464 263.29423 46.249059 296.42696 447.20668 -410.07464 0 1490800 -410.0752 -410.0752 -1.4611209 5.5931308 -8.4827148 -1.4937786 -410.0752 0 1490900 -410.0752 -410.0752 0.31570152 0.73554484 0.63880588 -0.42724618 -410.0752 0 1491000 -410.0752 -410.0752 0.10292083 0.44523574 -0.12321303 -0.013260205 -410.0752 0 1491100 -410.0752 -410.0752 0.0026694386 0.043528312 -0.00040119461 -0.035118801 -410.0752 0 1491200 -410.0752 -410.0752 0.0006703676 0.00049006938 0.00092226331 0.0005987701 -410.0752 0 1491300 -410.0752 -410.0752 1.5490229e-07 1.4703651e-07 -5.7022603e-08 3.7469297e-07 -410.0752 0 1491400 -410.0752 -410.0752 -1.8931415e-08 -1.1015795e-08 -7.7607157e-09 -3.8017734e-08 -410.0752 0 1491500 -410.0752 -410.0752 -9.4381987e-10 -2.5044683e-09 1.9406713e-09 -2.2676626e-09 -410.0752 0 1491568 -410.0752 -410.0752 1.8933358e-09 2.8019871e-09 1.9808368e-09 8.9718338e-10 -410.0752 0 Loop time of 0.636278 on 1 procs for 889 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.069235587 -410.075201276 -410.075201276 Force two-norm initial, final = 1.0492 3.40304e-12 Force max component initial, final = 0.990038 2.39959e-12 Final line search alpha, max atom move = 1 2.39959e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52824 | 0.52824 | 0.52824 | 0.0 | 83.02 Neigh | 0.026441 | 0.026441 | 0.026441 | 0.0 | 4.16 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 3.18 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.13 Other | | 0.06035 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491568 -409.97405 -409.97405 338.64796 -186.64401 36.487604 1166.1003 -409.97405 0 1491600 -409.97991 -409.97991 -14.98698 -7.6699797 -7.6408542 -29.650106 -409.97991 0 1491700 -409.98029 -409.98029 -1.6376303 -1.5034328 4.4356832 -7.8451414 -409.98029 0 1491800 -409.98029 -409.98029 -0.01836772 5.1165243 -2.7547494 -2.4168781 -409.98029 0 1491900 -409.98029 -409.98029 -0.37779077 -0.20690705 -0.48602096 -0.44044431 -409.98029 0 1492000 -409.98029 -409.98029 3.087516e-05 0.0019572424 -0.00084437893 -0.0010202379 -409.98029 0 1492093 -409.98029 -409.98029 0.000179579 0.00051627652 6.465961e-05 -4.2199125e-05 -409.98029 0 Loop time of 0.450423 on 1 procs for 525 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.974052337 -409.980293073 -409.980293073 Force two-norm initial, final = 1.05918 4.48762e-07 Force max component initial, final = 0.998398 4.4229e-07 Final line search alpha, max atom move = 1 4.4229e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32402 | 0.32402 | 0.32402 | 0.0 | 71.94 Neigh | 0.067031 | 0.067031 | 0.067031 | 0.0 | 14.88 Comm | 0.023865 | 0.023865 | 0.023865 | 0.0 | 5.30 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.11 Other | | 0.03491 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492093 -409.88786 -409.88786 365.37883 -114.36343 83.009679 1127.4902 -409.88786 0 1492100 -409.89204 -409.89204 -31.296771 -86.983497 -51.689516 44.782699 -409.89204 0 1492200 -409.89382 -409.89382 -5.9340641 -27.889535 14.764632 -4.6772891 -409.89382 0 1492300 -409.89382 -409.89382 0.13453095 -0.6001687 0.6934074 0.31035414 -409.89382 0 1492400 -409.89382 -409.89382 -1.185003 -2.0978832 -2.0454733 0.58834763 -409.89382 0 1492500 -409.89382 -409.89382 -0.02644496 0.086346042 0.018194276 -0.1838752 -409.89382 0 1492600 -409.89382 -409.89382 0.0040351911 0.0083069579 -0.0092489198 0.013047535 -409.89382 0 1492642 -409.89382 -409.89382 -0.012247212 -0.068352902 -0.051279461 0.082890728 -409.89382 0 Loop time of 0.362907 on 1 procs for 549 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887857989 -409.893824865 -409.893824865 Force two-norm initial, final = 1.01842 0.000103716 Force max component initial, final = 0.965668 7.09854e-05 Final line search alpha, max atom move = 1 7.09854e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28902 | 0.28902 | 0.28902 | 0.0 | 79.64 Neigh | 0.022763 | 0.022763 | 0.022763 | 0.0 | 6.27 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.59 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.14 Other | | 0.0375 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492642 -409.81325 -409.81325 262.60172 -193.11029 9.3790236 971.53641 -409.81325 0 1492700 -409.81723 -409.81723 12.093122 -34.749679 46.717114 24.311932 -409.81723 0 1492800 -409.81729 -409.81729 -0.63375631 -1.7802827 0.2920464 -0.41303266 -409.81729 0 1492900 -409.81729 -409.81729 -0.23022056 0.78138978 -0.85716143 -0.61489002 -409.81729 0 1493000 -409.81729 -409.81729 -0.094575247 -0.085726349 -0.082368603 -0.11563079 -409.81729 0 1493040 -409.81729 -409.81729 -0.031740819 -0.030420646 -0.036330536 -0.028471274 -409.81729 0 Loop time of 0.268998 on 1 procs for 398 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813245195 -409.817289107 -409.817289107 Force two-norm initial, final = 0.88626 5.67113e-05 Force max component initial, final = 0.832405 3.11348e-05 Final line search alpha, max atom move = 1 3.11348e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21223 | 0.21223 | 0.21223 | 0.0 | 78.90 Neigh | 0.019896 | 0.019896 | 0.019896 | 0.0 | 7.40 Comm | 0.0096769 | 0.0096769 | 0.0096769 | 0.0 | 3.60 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.15 Other | | 0.02674 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493040 -409.74809 -409.74809 229.36089 -171.69396 15.973801 843.80283 -409.74809 0 1493100 -409.75103 -409.75103 0.99199337 2.9006532 4.0768457 -4.0015189 -409.75103 0 1493200 -409.75113 -409.75113 0.47270071 -0.9915989 1.6615198 0.74818121 -409.75113 0 1493300 -409.75113 -409.75113 -2.4638348 -3.434799 -2.061341 -1.8953642 -409.75113 0 1493400 -409.75113 -409.75113 -0.64513703 -0.91468044 -0.36555354 -0.65517711 -409.75113 0 1493500 -409.75113 -409.75113 -0.00095522298 -0.0051835598 0.0012488908 0.001069 -409.75113 0 1493600 -409.75113 -409.75113 -4.7393908e-07 -3.6107512e-06 4.7287495e-06 -2.5398156e-06 -409.75113 0 1493700 -409.75113 -409.75113 -4.1088364e-07 -3.3241208e-07 -4.0597131e-07 -4.9426752e-07 -409.75113 0 1493777 -409.75113 -409.75113 1.697004e-08 -2.1989208e-08 1.7427409e-08 5.5471918e-08 -409.75113 0 Loop time of 0.647954 on 1 procs for 737 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748091748 -409.751126455 -409.751126455 Force two-norm initial, final = 0.770052 5.35446e-11 Force max component initial, final = 0.723153 4.75351e-11 Final line search alpha, max atom move = 1 4.75351e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53323 | 0.53323 | 0.53323 | 0.0 | 82.29 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 3.01 Comm | 0.030531 | 0.030531 | 0.030531 | 0.0 | 4.71 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.11 Other | | 0.06388 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493777 -409.69508 -409.69508 144.41609 -179.0145 -52.82504 665.0878 -409.69508 0 1493800 -409.6968 -409.6968 29.840445 37.793378 18.230994 33.496962 -409.6968 0 1493900 -409.69695 -409.69695 -6.2817578 -2.9751624 -5.1494961 -10.720615 -409.69695 0 1494000 -409.69696 -409.69696 -0.84476252 -0.51442776 -0.28137884 -1.738481 -409.69696 0 1494100 -409.69696 -409.69696 -0.32292769 -0.31590132 -0.2643448 -0.38853693 -409.69696 0 1494200 -409.69696 -409.69696 -0.15299777 -0.14739466 -0.18919814 -0.12240052 -409.69696 0 1494300 -409.69696 -409.69696 -0.042242496 -0.038559711 -0.036416921 -0.051750856 -409.69696 0 1494400 -409.69696 -409.69696 -0.07406879 -0.032289564 -0.12187614 -0.068040668 -409.69696 0 1494463 -409.69696 -409.69696 0.016287185 0.018792103 0.013960163 0.016109288 -409.69696 0 Loop time of 0.489845 on 1 procs for 686 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.695078112 -409.696956954 -409.696956954 Force two-norm initial, final = 0.61651 2.95856e-05 Force max component initial, final = 0.570125 1.61134e-05 Final line search alpha, max atom move = 1 1.61134e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39743 | 0.39743 | 0.39743 | 0.0 | 81.13 Neigh | 0.022517 | 0.022517 | 0.022517 | 0.0 | 4.60 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 3.75 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.13 Other | | 0.05074 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494463 -409.65434 -409.65434 148.98913 -105.48859 15.629702 536.82629 -409.65434 0 1494500 -409.6555 -409.6555 -1.1452472 -97.248775 65.074054 28.73898 -409.6555 0 1494600 -409.65557 -409.65557 0.028915127 0.83012324 -0.83103238 0.087654522 -409.65557 0 1494700 -409.65557 -409.65557 0.028191662 0.056644117 0.034449086 -0.0065182146 -409.65557 0 1494776 -409.65557 -409.65557 0.0073234761 0.0096242523 0.047739088 -0.035392912 -409.65557 0 Loop time of 0.221525 on 1 procs for 313 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.654340311 -409.655571187 -409.655571187 Force two-norm initial, final = 0.489087 5.35093e-05 Force max component initial, final = 0.460251 4.0935e-05 Final line search alpha, max atom move = 1 4.0935e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17034 | 0.17034 | 0.17034 | 0.0 | 76.89 Neigh | 0.020064 | 0.020064 | 0.020064 | 0.0 | 9.06 Comm | 0.0083845 | 0.0083845 | 0.0083845 | 0.0 | 3.78 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.15 Other | | 0.02237 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494776 -409.62623 -409.62623 101.12733 -70.008906 6.8668866 366.52401 -409.62623 0 1494800 -409.62676 -409.62676 -6.68732 -11.216644 -19.054224 10.208908 -409.62676 0 1494900 -409.62682 -409.62682 1.6276182 -1.2672625 1.5757142 4.5744028 -409.62682 0 1495000 -409.62682 -409.62682 -1.9026893 -1.7500208 -2.6444503 -1.3135969 -409.62682 0 1495100 -409.62682 -409.62682 -0.25232155 0.64021165 -0.7330523 -0.664124 -409.62682 0 1495200 -409.62682 -409.62682 -0.0064455015 -0.072137243 -0.052345038 0.10514578 -409.62682 0 1495300 -409.62682 -409.62682 -0.00081603355 -0.036691434 0.00098467228 0.033258661 -409.62682 0 1495354 -409.62682 -409.62682 -0.0020436739 -0.0019384857 -0.0009769641 -0.0032155719 -409.62682 0 Loop time of 0.527584 on 1 procs for 578 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626234717 -409.626816895 -409.626816895 Force two-norm initial, final = 0.333585 5.20691e-06 Force max component initial, final = 0.314291 2.75722e-06 Final line search alpha, max atom move = 1 2.75722e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43706 | 0.43706 | 0.43706 | 0.0 | 82.84 Neigh | 0.016547 | 0.016547 | 0.016547 | 0.0 | 3.14 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 2.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.12 Other | | 0.05828 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495354 -409.61116 -409.61116 86.97567 40.59587 3.1972708 217.13387 -409.61116 0 1495400 -409.61137 -409.61137 10.588794 1.7596061 10.789512 19.217263 -409.61137 0 1495500 -409.61138 -409.61138 -0.86660249 -2.1864242 -0.3431188 -0.070264508 -409.61138 0 1495600 -409.61139 -409.61139 0.021069911 -0.2725969 0.64314279 -0.30733615 -409.61139 0 1495620 -409.61139 -409.61139 0.055499757 0.062114131 0.12251207 -0.018126928 -409.61139 0 Loop time of 0.338726 on 1 procs for 266 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.611157161 -409.611385734 -409.611385734 Force two-norm initial, final = 0.197621 0.000130486 Force max component initial, final = 0.186211 0.000105077 Final line search alpha, max atom move = 1 0.000105077 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27136 | 0.27136 | 0.27136 | 0.0 | 80.11 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 7.65 Comm | 0.0064056 | 0.0064056 | 0.0064056 | 0.0 | 1.89 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.016358 | 0.016358 | 0.016358 | 0.0 | 4.83 Other | | 0.01863 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495620 -409.60974 -409.60974 5.866092 -3.1488693 -1.3423344 22.08948 -409.60974 0 1495700 -409.60976 -409.60976 -0.70342061 -1.4034757 -0.034225418 -0.6725607 -409.60976 0 1495800 -409.60976 -409.60976 0.25028765 1.6416925 -0.025767887 -0.86506161 -409.60976 0 1495900 -409.60976 -409.60976 -0.061052101 -0.51500272 0.018651637 0.31319478 -409.60976 0 1496000 -409.60976 -409.60976 0.42751858 0.62599215 0.18281974 0.47374385 -409.60976 0 1496100 -409.60976 -409.60976 -0.0039821689 -0.0046467547 0.0045742662 -0.011874018 -409.60976 0 1496200 -409.60976 -409.60976 0.0018846377 0.00075359362 0.0018931595 0.0030071599 -409.60976 0 1496300 -409.60976 -409.60976 -0.00065096078 -0.00028342533 -0.0005779839 -0.0010914731 -409.60976 0 1496347 -409.60976 -409.60976 0.00036265523 0.00029792048 0.00029386469 0.00049618051 -409.60976 0 Loop time of 0.423286 on 1 procs for 727 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.609744997 -409.60975665 -409.60975665 Force two-norm initial, final = 0.023239 5.62943e-07 Force max component initial, final = 0.0189455 4.25558e-07 Final line search alpha, max atom move = 1 4.25558e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36025 | 0.36025 | 0.36025 | 0.0 | 85.11 Neigh | 0.0035863 | 0.0035863 | 0.0035863 | 0.0 | 0.85 Comm | 0.014297 | 0.014297 | 0.014297 | 0.0 | 3.38 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.14 Other | | 0.04444 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496347 -409.62121 -409.62121 -87.590635 -77.470366 -6.7145068 -178.58703 -409.62121 0 1496400 -409.62135 -409.62135 9.1877102 6.7638845 9.9825645 10.816682 -409.62135 0 1496500 -409.62136 -409.62136 -1.2304805 -1.4385005 -0.73314754 -1.5197935 -409.62136 0 1496600 -409.62136 -409.62136 -0.027678838 -0.028353165 -0.025669503 -0.029013845 -409.62136 0 1496622 -409.62136 -409.62136 -0.051999845 -0.039034094 -0.062416498 -0.054548942 -409.62136 0 Loop time of 0.176601 on 1 procs for 275 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.621207036 -409.621356241 -409.621356241 Force two-norm initial, final = 0.17343 7.86822e-05 Force max component initial, final = 0.15317 5.35277e-05 Final line search alpha, max atom move = 1 5.35277e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14572 | 0.14572 | 0.14572 | 0.0 | 82.51 Neigh | 0.0056298 | 0.0056298 | 0.0056298 | 0.0 | 3.19 Comm | 0.00617 | 0.00617 | 0.00617 | 0.0 | 3.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.16 Other | | 0.01876 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496622 -409.64629 -409.64629 -85.587972 64.293626 -9.9850226 -311.07252 -409.64629 0 1496700 -409.64673 -409.64673 -8.0035247 -7.5787903 -1.9105133 -14.521271 -409.64673 0 1496800 -409.64673 -409.64673 -0.8211538 -2.3023929 1.3828471 -1.5439156 -409.64673 0 1496900 -409.64673 -409.64673 0.7515994 0.71338547 0.09429813 1.4471146 -409.64673 0 1497000 -409.64673 -409.64673 0.044924019 0.10552829 0.051382439 -0.022138675 -409.64673 0 1497100 -409.64673 -409.64673 0.0021508608 -0.011634753 0.0079951716 0.010092164 -409.64673 0 1497200 -409.64673 -409.64673 -1.7764993e-05 4.4897088e-05 -3.3095251e-05 -6.5096816e-05 -409.64673 0 1497269 -409.64673 -409.64673 1.0224727e-05 9.4664485e-06 1.0287399e-05 1.0920332e-05 -409.64673 0 Loop time of 0.448542 on 1 procs for 647 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.646294379 -409.6467327 -409.6467327 Force two-norm initial, final = 0.283926 1.79713e-08 Force max component initial, final = 0.266777 9.36564e-09 Final line search alpha, max atom move = 1 9.36564e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37318 | 0.37318 | 0.37318 | 0.0 | 83.20 Neigh | 0.010423 | 0.010423 | 0.010423 | 0.0 | 2.32 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 3.36 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.15 Other | | 0.04906 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497269 -409.68376 -409.68376 -128.33003 96.74396 -13.738613 -467.99545 -409.68376 0 1497300 -409.68468 -409.68468 -6.3117497 -5.5120594 -6.2431244 -7.1800653 -409.68468 0 1497400 -409.68475 -409.68475 -2.8010172 -1.959935 -3.5625134 -2.8806032 -409.68475 0 1497500 -409.68475 -409.68475 -0.010180017 -1.1782232 0.85370971 0.29397342 -409.68475 0 1497600 -409.68475 -409.68475 -0.0043857615 -0.053654569 -0.0075866136 0.048083898 -409.68475 0 1497700 -409.68475 -409.68475 6.6771363e-07 1.9253709e-07 7.5470586e-07 1.0558979e-06 -409.68475 0 1497800 -409.68475 -409.68475 -1.9020926e-09 -1.6953956e-10 -3.3948538e-09 -2.1418845e-09 -409.68475 0 1497836 -409.68475 -409.68475 -1.8997942e-09 7.9234917e-09 -1.7963553e-09 -1.1826519e-08 -409.68475 0 Loop time of 0.560127 on 1 procs for 567 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.68376263 -409.684754265 -409.684754265 Force two-norm initial, final = 0.426994 1.40443e-11 Force max component initial, final = 0.401316 1.01421e-11 Final line search alpha, max atom move = 1 1.01421e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47269 | 0.47269 | 0.47269 | 0.0 | 84.39 Neigh | 0.013924 | 0.013924 | 0.013924 | 0.0 | 2.49 Comm | 0.014243 | 0.014243 | 0.014243 | 0.0 | 2.54 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.11 Other | | 0.05857 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497836 -409.73379 -409.73379 -123.72672 164.15065 49.802974 -585.13378 -409.73379 0 1497900 -409.7353 -409.7353 12.962798 6.5835761 16.15095 16.153868 -409.7353 0 1498000 -409.73537 -409.73537 -2.2570423 -0.10075069 -4.292521 -2.3778553 -409.73537 0 1498100 -409.73537 -409.73537 -0.42924671 -0.69370652 -0.012081775 -0.58195183 -409.73537 0 1498200 -409.73537 -409.73537 0.00073892689 -0.012656022 0.052459642 -0.037586839 -409.73537 0 1498300 -409.73537 -409.73537 0.030916259 0.055278854 0.03703847 0.00043145424 -409.73537 0 1498400 -409.73537 -409.73537 4.603266e-05 -1.0427224e-05 8.7607717e-07 0.00014764913 -409.73537 0 1498500 -409.73537 -409.73537 -3.1959142e-06 -4.2644901e-06 -3.1463075e-06 -2.1769451e-06 -409.73537 0 1498600 -409.73537 -409.73537 1.2939084e-07 1.1157417e-07 1.4848251e-07 1.2811583e-07 -409.73537 0 1498700 -409.73537 -409.73537 2.8620066e-08 1.8123796e-08 3.5099481e-08 3.2636921e-08 -409.73537 0 1498758 -409.73537 -409.73537 3.9035628e-09 8.7916862e-09 -6.6163113e-09 9.5353134e-09 -409.73537 0 Loop time of 0.729534 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.733787707 -409.735371452 -409.735371452 Force two-norm initial, final = 0.543838 1.36778e-11 Force max component initial, final = 0.501693 8.1764e-12 Final line search alpha, max atom move = 1 8.1764e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57923 | 0.57923 | 0.57923 | 0.0 | 79.40 Neigh | 0.039764 | 0.039764 | 0.039764 | 0.0 | 5.45 Comm | 0.02696 | 0.02696 | 0.02696 | 0.0 | 3.70 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.15 Other | | 0.08228 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498758 -409.79582 -409.79582 -190.10001 165.53624 1.9577682 -737.79404 -409.79582 0 1498800 -409.79829 -409.79829 -127.00651 -151.74378 -99.749104 -129.52665 -409.79829 0 1498900 -409.79837 -409.79837 -3.8514591 -6.0359807 -3.6932863 -1.8251102 -409.79837 0 1499000 -409.79837 -409.79837 3.3315904 3.4351323 3.2197781 3.3398607 -409.79837 0 1499100 -409.79837 -409.79837 -0.31924947 0.11324754 -1.108297 0.037301014 -409.79837 0 1499200 -409.79837 -409.79837 -0.0049116854 -0.0013572182 -0.0094067102 -0.0039711278 -409.79837 0 1499300 -409.79837 -409.79837 0.0033060257 0.0005628846 0.0039858912 0.0053693014 -409.79837 0 1499400 -409.79837 -409.79837 0.00055107549 0.0003856384 0.00044932085 0.0008182672 -409.79837 0 1499405 -409.79837 -409.79837 -6.7258437e-05 -0.00029731866 0.00010615083 -1.0607479e-05 -409.79837 0 Loop time of 0.513276 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.795819153 -409.79837455 -409.79837455 Force two-norm initial, final = 0.675564 2.92955e-07 Force max component initial, final = 0.632479 2.54788e-07 Final line search alpha, max atom move = 1 2.54788e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41173 | 0.41173 | 0.41173 | 0.0 | 80.22 Neigh | 0.023764 | 0.023764 | 0.023764 | 0.0 | 4.63 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 3.64 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.15 Other | | 0.05823 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499405 -409.86848 -409.86848 -234.71325 172.09209 -15.775916 -860.45591 -409.86848 0 1499500 -409.872 -409.872 9.2749206 47.454858 -7.7393081 -11.890789 -409.872 0 1499600 -409.87202 -409.87202 -0.86038617 -2.4078059 -1.2713146 1.0979619 -409.87202 0 1499700 -409.87202 -409.87202 -0.49200571 -2.5187866 0.35117899 0.69159048 -409.87202 0 1499800 -409.87202 -409.87202 0.0009534502 0.0017291391 0.00089165023 0.00023956128 -409.87202 0 1499900 -409.87202 -409.87202 2.1366808e-05 2.4900171e-05 1.7507555e-05 2.1692696e-05 -409.87202 0 1499932 -409.87202 -409.87202 1.833e-05 1.1858646e-05 2.2188144e-05 2.094321e-05 -409.87202 0 Loop time of 0.412245 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.868484609 -409.872023527 -409.872023527 Force two-norm initial, final = 0.784767 2.80866e-08 Force max component initial, final = 0.737474 1.90128e-08 Final line search alpha, max atom move = 1 1.90128e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3274 | 0.3274 | 0.3274 | 0.0 | 79.42 Neigh | 0.022217 | 0.022217 | 0.022217 | 0.0 | 5.39 Comm | 0.015541 | 0.015541 | 0.015541 | 0.0 | 3.77 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.15 Other | | 0.04636 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499932 -409.9514 -409.9514 -328.3489 111.48297 -20.948994 -1075.5807 -409.9514 0 1500000 -409.95642 -409.95642 4.58749 20.126394 6.0300783 -12.394003 -409.95642 0 1500100 -409.95654 -409.95654 2.4228792 4.4391009 3.2857274 -0.45619065 -409.95654 0 1500200 -409.95654 -409.95654 0.59315092 2.9206341 -1.9167632 0.77558181 -409.95654 0 1500300 -409.95654 -409.95654 0.52587176 0.50903298 0.38711616 0.68146614 -409.95654 0 1500400 -409.95654 -409.95654 0.057773941 0.08444051 0.04256565 0.046315663 -409.95654 0 1500500 -409.95654 -409.95654 0.031307031 0.01947841 0.043775979 0.030666705 -409.95654 0 1500550 -409.95654 -409.95654 0.026331434 0.037777648 0.01014334 0.031073314 -409.95654 0 Loop time of 0.495851 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951395764 -409.956540439 -409.956540439 Force two-norm initial, final = 0.963029 4.30874e-05 Force max component initial, final = 0.921617 3.23536e-05 Final line search alpha, max atom move = 1 3.23536e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38565 | 0.38565 | 0.38565 | 0.0 | 77.78 Neigh | 0.035853 | 0.035853 | 0.035853 | 0.0 | 7.23 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 3.75 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.15 Other | | 0.05488 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500550 -410.0451 -410.0451 -389.00012 92.59765 -84.337438 -1175.2606 -410.0451 0 1500600 -410.05109 -410.05109 -27.031124 -43.549843 -44.274977 6.7314488 -410.05109 0 1500700 -410.05137 -410.05137 -10.070694 -28.891376 7.9707992 -9.2915045 -410.05137 0 1500800 -410.05138 -410.05138 0.31512656 0.074689782 0.76103583 0.10965407 -410.05138 0 1500900 -410.05138 -410.05138 0.37482741 0.86909458 0.24019297 0.015194695 -410.05138 0 1501000 -410.05138 -410.05138 -1.2222362 -0.86832991 -2.0901445 -0.70823409 -410.05138 0 1501100 -410.05138 -410.05138 -0.033967269 0.041078155 -0.086152149 -0.056827813 -410.05138 0 1501200 -410.05138 -410.05138 0.084042927 0.033655183 0.13635739 0.082116209 -410.05138 0 1501300 -410.05138 -410.05138 0.00061940573 0.0022208498 -0.0016401383 0.0012775057 -410.05138 0 1501400 -410.05138 -410.05138 1.3287133e-06 5.7027401e-07 7.3452466e-07 2.6813411e-06 -410.05138 0 1501500 -410.05138 -410.05138 6.3034677e-08 4.3135529e-08 6.5639347e-08 8.0329157e-08 -410.05138 0 1501600 -410.05138 -410.05138 3.2679162e-09 -1.5152058e-08 1.5388635e-08 9.5671725e-09 -410.05138 0 1501667 -410.05138 -410.05138 1.7967681e-09 6.7100951e-09 9.083376e-10 -2.2281285e-09 -410.05138 0 Loop time of 0.868013 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.045097134 -410.051378662 -410.051378662 Force two-norm initial, final = 1.05287 6.27853e-12 Force max component initial, final = 1.00669 5.74424e-12 Final line search alpha, max atom move = 1 5.74424e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69232 | 0.69232 | 0.69232 | 0.0 | 79.76 Neigh | 0.044042 | 0.044042 | 0.044042 | 0.0 | 5.07 Comm | 0.03196 | 0.03196 | 0.03196 | 0.0 | 3.68 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.03 Modify | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.15 Other | | 0.09811 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 103 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501667 -410.14425 -410.14425 -295.42099 154.44756 21.152899 -1061.8634 -410.14425 0 1501700 -410.14959 -410.14959 -5.4323674 -11.372637 -12.530263 7.6057978 -410.14959 0 1501800 -410.14988 -410.14988 2.051001 -0.54144889 8.6589249 -1.964473 -410.14988 0 1501900 -410.14988 -410.14988 0.23312443 2.0433492 -0.87989653 -0.46407942 -410.14988 0 1502000 -410.14988 -410.14988 -0.46947062 -0.066926768 -0.90664631 -0.43483878 -410.14988 0 1502100 -410.14988 -410.14988 0.005975383 0.0052475164 -7.1775706e-05 0.012750408 -410.14988 0 1502197 -410.14988 -410.14988 -0.00029505464 -0.0011273769 0.0025653026 -0.0023230897 -410.14988 0 Loop time of 0.426392 on 1 procs for 530 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.144251188 -410.149879019 -410.149879019 Force two-norm initial, final = 0.961529 3.14658e-06 Force max component initial, final = 0.909216 2.19593e-06 Final line search alpha, max atom move = 1 2.19593e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32685 | 0.32685 | 0.32685 | 0.0 | 76.65 Neigh | 0.035252 | 0.035252 | 0.035252 | 0.0 | 8.27 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 3.84 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.14 Other | | 0.04723 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502197 -410.24118 -410.24118 -241.8764 149.58724 52.292936 -927.50938 -410.24118 0 1502200 -410.2424 -410.2424 204.23257 -694.26183 -5.3126125 1312.2722 -410.2424 0 1502300 -410.24646 -410.24646 -3.3185034 -24.324304 2.9146875 11.454106 -410.24646 0 1502400 -410.24647 -410.24647 -0.22257354 0.48142976 -1.8639454 0.71479503 -410.24647 0 1502500 -410.24647 -410.24647 -0.26029106 2.7343678 -0.20351554 -3.3117254 -410.24647 0 1502600 -410.24648 -410.24648 -0.36525393 -0.601955 0.14843898 -0.64224578 -410.24648 0 1502700 -410.24648 -410.24648 -0.048773521 -0.022064558 -0.18532106 0.061065054 -410.24648 0 1502800 -410.24648 -410.24648 -0.023702814 -0.023706195 -0.010409754 -0.036992492 -410.24648 0 1502900 -410.24648 -410.24648 -0.00077485532 -0.0043020182 -0.0078357472 0.0098131994 -410.24648 0 1502974 -410.24648 -410.24648 1.4260704e-07 3.2967033e-07 -4.9818654e-08 1.4796944e-07 -410.24648 0 Loop time of 0.617608 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.241181062 -410.246475193 -410.246475193 Force two-norm initial, final = 0.849549 1.74665e-09 Force max component initial, final = 0.793946 3.89661e-10 Final line search alpha, max atom move = 1 3.89661e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48085 | 0.48085 | 0.48085 | 0.0 | 77.86 Neigh | 0.042714 | 0.042714 | 0.042714 | 0.0 | 6.92 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 3.84 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.14 Other | | 0.06926 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502974 -410.33112 -410.33112 -239.17028 62.294629 68.202796 -848.00826 -410.33112 0 1503000 -410.33495 -410.33495 -71.876481 -58.646503 -128.04814 -28.934799 -410.33495 0 1503100 -410.33527 -410.33527 9.7560613 3.8061218 15.075719 10.386343 -410.33527 0 1503200 -410.33528 -410.33528 1.8124681 -0.78171696 4.3102973 1.9088241 -410.33528 0 1503300 -410.33528 -410.33528 2.6347156 -1.1869792 5.961797 3.129329 -410.33528 0 1503400 -410.33529 -410.33529 0.85102795 0.5192515 1.2753475 0.75848486 -410.33529 0 1503500 -410.33529 -410.33529 0.19367078 0.14363873 0.11564413 0.32172949 -410.33529 0 1503600 -410.33529 -410.33529 0.11779611 -0.029660589 0.20663264 0.17641629 -410.33529 0 1503700 -410.33529 -410.33529 1.8102013e-05 -0.0094331137 0.0028343584 0.0066530614 -410.33529 0 1503800 -410.33529 -410.33529 -5.3928169e-06 7.5473276e-07 -1.0701106e-05 -6.2320775e-06 -410.33529 0 1503900 -410.33529 -410.33529 4.4046011e-09 -1.9003701e-08 -4.2406553e-09 3.6458159e-08 -410.33529 0 1503968 -410.33529 -410.33529 -2.8283772e-08 -2.7030107e-08 -4.7817643e-08 -1.0003566e-08 -410.33529 0 Loop time of 0.787752 on 1 procs for 994 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331124046 -410.335286398 -410.335286398 Force two-norm initial, final = 0.771917 4.79803e-11 Force max component initial, final = 0.7257 4.09108e-11 Final line search alpha, max atom move = 1 4.09108e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62637 | 0.62637 | 0.62637 | 0.0 | 79.51 Neigh | 0.039748 | 0.039748 | 0.039748 | 0.0 | 5.05 Comm | 0.029867 | 0.029867 | 0.029867 | 0.0 | 3.79 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.15 Other | | 0.09037 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503968 -410.40775 -410.40775 -199.66429 -16.022947 108.05381 -691.02373 -410.40775 0 1504000 -410.41042 -410.41042 -79.015821 -184.4627 -107.71424 55.129471 -410.41042 0 1504100 -410.4107 -410.4107 -10.34745 -13.140709 -15.298231 -2.6034097 -410.4107 0 1504200 -410.41071 -410.41071 5.133541 -0.090831599 4.9890128 10.502442 -410.41071 0 1504300 -410.41072 -410.41072 -0.50038957 -0.39491832 -0.61407517 -0.4921752 -410.41072 0 1504400 -410.41072 -410.41072 0.055606566 0.078595244 0.064191747 0.024032705 -410.41072 0 1504500 -410.41072 -410.41072 0.00066276416 -0.001704422 0.0020210306 0.0016716839 -410.41072 0 1504600 -410.41072 -410.41072 9.3784685e-06 0.00013810518 -1.7419218e-05 -9.2550562e-05 -410.41072 0 1504700 -410.41072 -410.41072 -1.0533292e-07 -1.2898494e-05 1.1444482e-05 1.1380135e-06 -410.41072 0 1504800 -410.41072 -410.41072 -3.4796755e-09 -1.678315e-08 4.5546452e-08 -3.9202328e-08 -410.41072 0 1504900 -410.41072 -410.41072 -3.8615968e-10 9.6296836e-10 -1.6868089e-09 -4.3463852e-10 -410.41072 0 1505000 -410.41072 -410.41072 -1.9227745e-09 -4.3457525e-09 9.7820232e-11 -1.5203912e-09 -410.41072 0 1505035 -410.41072 -410.41072 2.8887077e-09 6.8459643e-09 6.9720947e-10 1.1229493e-09 -410.41072 0 Loop time of 0.857666 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407746953 -410.410718051 -410.410718051 Force two-norm initial, final = 0.634254 6.02388e-12 Force max component initial, final = 0.59123 5.85554e-12 Final line search alpha, max atom move = 1 5.85554e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66872 | 0.66872 | 0.66872 | 0.0 | 77.97 Neigh | 0.058807 | 0.058807 | 0.058807 | 0.0 | 6.86 Comm | 0.032763 | 0.032763 | 0.032763 | 0.0 | 3.82 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.03 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.14 Other | | 0.09591 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 139 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505035 -410.46455 -410.46455 -112.48399 -64.047733 178.56274 -451.96699 -410.46455 0 1505100 -410.46587 -410.46587 -0.80365331 -4.8521567 4.0670797 -1.6258829 -410.46587 0 1505200 -410.46591 -410.46591 -0.13567416 -1.1143095 -3.4874706 4.1947576 -410.46591 0 1505300 -410.46591 -410.46591 -0.070358433 -0.030987518 -0.26904397 0.088956189 -410.46591 0 1505400 -410.46591 -410.46591 -0.046455819 -0.030777765 -0.038727642 -0.069862051 -410.46591 0 1505500 -410.46591 -410.46591 -7.1158476e-07 -6.4113998e-07 -6.804634e-07 -8.1315089e-07 -410.46591 0 1505600 -410.46591 -410.46591 -1.450211e-08 -2.9262218e-08 3.1213897e-09 -1.7365501e-08 -410.46591 0 1505700 -410.46591 -410.46591 -3.9619851e-09 -2.4882042e-09 -3.8139917e-09 -5.5837595e-09 -410.46591 0 1505748 -410.46591 -410.46591 -6.0841789e-10 -2.8551354e-10 -3.1136017e-10 -1.22838e-09 -410.46591 0 Loop time of 0.536636 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464554427 -410.465905591 -410.465905591 Force two-norm initial, final = 0.44462 1.66917e-12 Force max component initial, final = 0.386616 1.05092e-12 Final line search alpha, max atom move = 1 1.05092e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43569 | 0.43569 | 0.43569 | 0.0 | 81.19 Neigh | 0.018079 | 0.018079 | 0.018079 | 0.0 | 3.37 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 3.69 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.15 Other | | 0.06209 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505748 -410.49595 -410.49595 -91.810979 -190.62322 223.20315 -308.01288 -410.49595 0 1505800 -410.49647 -410.49647 6.3394807 5.4512351 7.172174 6.3950329 -410.49647 0 1505900 -410.49649 -410.49649 -0.10068395 -3.0134954 0.78020738 1.9312362 -410.49649 0 1506000 -410.49649 -410.49649 0.11696561 -0.065047997 0.25620885 0.15973596 -410.49649 0 1506100 -410.49649 -410.49649 0.01889375 0.49239988 -0.14529898 -0.29041964 -410.49649 0 1506200 -410.49649 -410.49649 -0.029770359 -0.0097124435 -0.02128696 -0.058311673 -410.49649 0 1506300 -410.49649 -410.49649 -0.00034670052 -0.00041251724 -0.00026377976 -0.00036380455 -410.49649 0 1506357 -410.49649 -410.49649 -0.00081813701 -0.00098539504 -0.00044347987 -0.0010255361 -410.49649 0 Loop time of 0.448051 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495947408 -410.49648884 -410.49648884 Force two-norm initial, final = 0.374238 1.28038e-06 Force max component initial, final = 0.263452 8.77244e-07 Final line search alpha, max atom move = 1 8.77244e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36603 | 0.36603 | 0.36603 | 0.0 | 81.69 Neigh | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.04 Comm | 0.016327 | 0.016327 | 0.016327 | 0.0 | 3.64 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.14 Other | | 0.05132 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506357 -410.50183 -410.50183 -18.042516 -266.0708 260.87511 -48.931856 -410.50183 0 1506400 -410.50191 -410.50191 -4.116281 -6.348033 -1.4981247 -4.5026854 -410.50191 0 1506500 -410.50191 -410.50191 2.0087938 1.9838751 0.60237816 3.4401282 -410.50191 0 1506600 -410.50191 -410.50191 0.022803742 -0.23568864 -0.18465638 0.48875624 -410.50191 0 1506700 -410.50191 -410.50191 0.0073333929 -0.10778968 -0.17926127 0.30905112 -410.50191 0 1506800 -410.50191 -410.50191 0.046417001 0.045577662 -0.14006562 0.23373896 -410.50191 0 1506900 -410.50191 -410.50191 0.0052176912 0.0087571572 0.0056341506 0.0012617659 -410.50191 0 1506929 -410.50191 -410.50191 -0.00011150336 -0.00010677508 -3.8584546e-05 -0.00018915045 -410.50191 0 Loop time of 0.419113 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501827018 -410.501914578 -410.501914578 Force two-norm initial, final = 0.322305 2.85284e-07 Force max component initial, final = 0.227561 1.61775e-07 Final line search alpha, max atom move = 1 1.61775e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35076 | 0.35076 | 0.35076 | 0.0 | 83.69 Neigh | 0.0033023 | 0.0033023 | 0.0033023 | 0.0 | 0.79 Comm | 0.014698 | 0.014698 | 0.014698 | 0.0 | 3.51 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.15 Other | | 0.04958 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506929 -410.48496 -410.48496 48.487624 -320.71755 284.30126 181.87917 -410.48496 0 1507000 -410.48521 -410.48521 -0.69433682 0.4997853 -3.2301016 0.64730585 -410.48521 0 1507100 -410.48522 -410.48522 -0.21489216 -0.4555928 0.15106302 -0.3401467 -410.48522 0 1507200 -410.48522 -410.48522 -1.1322076 -1.2290898 -0.76339496 -1.404138 -410.48522 0 1507300 -410.48522 -410.48522 0.33706817 0.44722425 0.27075617 0.29322408 -410.48522 0 1507400 -410.48522 -410.48522 0.0049450627 0.024482873 0.0090851623 -0.018732847 -410.48522 0 1507500 -410.48522 -410.48522 0.0011982059 0.0012385349 0.0017429187 0.00061316419 -410.48522 0 1507600 -410.48522 -410.48522 1.627776e-06 1.3799576e-05 -1.2993757e-05 4.0775086e-06 -410.48522 0 1507700 -410.48522 -410.48522 -1.0258861e-08 -1.138173e-08 -7.4290901e-09 -1.1965761e-08 -410.48522 0 1507800 -410.48522 -410.48522 1.2500766e-09 -3.8855378e-10 9.2576935e-11 4.0462067e-09 -410.48522 0 1507826 -410.48522 -410.48522 3.5122958e-09 4.702342e-09 2.872473e-09 2.9620725e-09 -410.48522 0 Loop time of 0.671163 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484962395 -410.485217486 -410.485217486 Force two-norm initial, final = 0.401814 5.55542e-12 Force max component initial, final = 0.274295 4.02301e-12 Final line search alpha, max atom move = 1 4.02301e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55558 | 0.55558 | 0.55558 | 0.0 | 82.78 Neigh | 0.010905 | 0.010905 | 0.010905 | 0.0 | 1.62 Comm | 0.024006 | 0.024006 | 0.024006 | 0.0 | 3.58 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.15 Other | | 0.07952 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507826 -410.45117 -410.45117 100.22398 -348.64814 290.54379 358.7763 -410.45117 0 1507900 -410.45189 -410.45189 9.0802887 16.469107 2.3137297 8.4580293 -410.45189 0 1508000 -410.45189 -410.45189 -0.47845382 -0.49294825 -0.37961412 -0.5627991 -410.45189 0 1508100 -410.45189 -410.45189 0.013004649 0.022221772 -0.024742788 0.041534963 -410.45189 0 1508200 -410.45189 -410.45189 7.4311517e-06 0.00021917006 0.00028156427 -0.00047844088 -410.45189 0 1508228 -410.45189 -410.45189 5.4211737e-07 -6.8597495e-05 -5.793048e-05 0.00012815433 -410.45189 0 Loop time of 0.317318 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451171906 -410.451894365 -410.451894365 Force two-norm initial, final = 0.504968 1.71725e-07 Force max component initial, final = 0.306856 1.09597e-07 Final line search alpha, max atom move = 1 1.09597e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25288 | 0.25288 | 0.25288 | 0.0 | 79.69 Neigh | 0.016624 | 0.016624 | 0.016624 | 0.0 | 5.24 Comm | 0.011587 | 0.011587 | 0.011587 | 0.0 | 3.65 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.14 Other | | 0.03569 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508228 -410.49074 -410.49074 -117.39864 -14.880003 68.051407 -405.36732 -410.49074 0 1508300 -410.49159 -410.49159 -6.647976 -8.0138006 -3.9709942 -7.9591331 -410.49159 0 1508400 -410.4916 -410.4916 1.117193 1.9734776 1.9487772 -0.5706757 -410.4916 0 1508500 -410.4916 -410.4916 1.0152287 1.9926875 -0.13033449 1.183333 -410.4916 0 1508600 -410.4916 -410.4916 0.32390639 0.31429153 0.26441229 0.39301536 -410.4916 0 1508700 -410.4916 -410.4916 0.0055913446 0.007098823 0.0063669223 0.0033082885 -410.4916 0 1508800 -410.4916 -410.4916 4.1626584e-06 1.6986693e-05 8.6497257e-06 -1.3148444e-05 -410.4916 0 1508900 -410.4916 -410.4916 1.5475184e-09 1.6926899e-09 4.759769e-09 -1.8099037e-09 -410.4916 0 1509000 -410.4916 -410.4916 -3.4736312e-10 -1.6983934e-10 -1.7875968e-09 9.1534674e-10 -410.4916 0 1509016 -410.4916 -410.4916 5.5880839e-09 3.6676746e-09 2.4780285e-09 1.0618549e-08 -410.4916 0 Loop time of 0.597272 on 1 procs for 788 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490743459 -410.491597506 -410.491597506 Force two-norm initial, final = 0.36926 1.00111e-11 Force max component initial, final = 0.346731 9.08365e-12 Final line search alpha, max atom move = 1 9.08365e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48441 | 0.48441 | 0.48441 | 0.0 | 81.10 Neigh | 0.021663 | 0.021663 | 0.021663 | 0.0 | 3.63 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 3.62 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.15 Other | | 0.06846 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509016 -410.45196 -410.45196 118.27391 -363.80259 306.51171 412.11262 -410.45196 0 1509100 -410.45287 -410.45287 2.5980975 2.8781488 2.3998411 2.5163028 -410.45287 0 1509200 -410.45288 -410.45288 -0.35001016 -0.56815762 -0.51443922 0.032566359 -410.45288 0 1509300 -410.45288 -410.45288 -0.13465857 -0.11547409 -0.10586939 -0.18263223 -410.45288 0 1509400 -410.45288 -410.45288 0.015812839 0.0034748301 0.01793004 0.026033648 -410.45288 0 1509500 -410.45288 -410.45288 0.00017708785 0.00023487258 0.00031370936 -1.7318384e-05 -410.45288 0 1509600 -410.45288 -410.45288 6.0380978e-08 7.5451903e-08 6.9999209e-08 3.5691823e-08 -410.45288 0 1509700 -410.45288 -410.45288 2.4966092e-08 2.5766354e-08 1.2050253e-08 3.7081668e-08 -410.45288 0 1509800 -410.45288 -410.45288 -3.8076822e-09 -1.2923167e-08 9.4818007e-09 -7.9816804e-09 -410.45288 0 1509826 -410.45288 -410.45288 1.6957957e-09 4.3288333e-10 3.4515066e-09 1.2029972e-09 -410.45288 0 Loop time of 0.632179 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451960223 -410.452876347 -410.452876347 Force two-norm initial, final = 0.550428 3.7061e-12 Force max component initial, final = 0.352468 2.95162e-12 Final line search alpha, max atom move = 1 2.95162e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52195 | 0.52195 | 0.52195 | 0.0 | 82.56 Neigh | 0.010946 | 0.010946 | 0.010946 | 0.0 | 1.73 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 3.75 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.14 Other | | 0.07453 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509826 -410.40809 -410.40809 90.179472 -347.4016 250.10066 367.83935 -410.40809 0 1509900 -410.40898 -410.40898 3.5588365 8.2021647 5.0672126 -2.5928677 -410.40898 0 1510000 -410.409 -410.409 -0.19789051 -0.51316497 0.22937458 -0.30988114 -410.409 0 1510100 -410.409 -410.409 -0.41069115 -0.35209812 -0.0515002 -0.82847512 -410.409 0 1510200 -410.409 -410.409 1.656577 2.3776976 1.0008116 1.5912218 -410.409 0 1510300 -410.409 -410.409 0.001399386 -0.0094640809 -0.002397356 0.016059595 -410.409 0 1510400 -410.409 -410.409 0.00098932938 0.0016168956 0.0022989733 -0.00094788081 -410.409 0 1510500 -410.409 -410.409 -2.4948602e-06 2.0840271e-05 1.1753297e-06 -2.9500182e-05 -410.409 0 1510575 -410.409 -410.409 1.344438e-08 6.6420315e-08 -3.0834312e-07 2.8225595e-07 -410.409 0 Loop time of 0.563433 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408087497 -410.408996291 -410.408996291 Force two-norm initial, final = 0.498102 3.94107e-10 Force max component initial, final = 0.314631 2.63714e-10 Final line search alpha, max atom move = 1 2.63714e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45921 | 0.45921 | 0.45921 | 0.0 | 81.50 Neigh | 0.018747 | 0.018747 | 0.018747 | 0.0 | 3.33 Comm | 0.020252 | 0.020252 | 0.020252 | 0.0 | 3.59 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.16 Other | | 0.0642 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510575 -410.36458 -410.36458 93.307932 -304.04817 214.0857 369.88626 -410.36458 0 1510600 -410.36549 -410.36549 31.183614 77.613521 7.2559415 8.6813791 -410.36549 0 1510700 -410.36559 -410.36559 -0.41336615 -1.0370313 -0.49884533 0.29577821 -410.36559 0 1510800 -410.36559 -410.36559 -0.27339371 0.45940489 -0.55885917 -0.72072687 -410.36559 0 1510900 -410.36559 -410.36559 0.0090574512 0.0062202811 0.012664159 0.0082879139 -410.36559 0 1511000 -410.36559 -410.36559 -8.0724293e-05 -7.1560746e-05 -7.3587396e-05 -9.7024738e-05 -410.36559 0 1511054 -410.36559 -410.36559 3.8326283e-09 -4.0456212e-08 -4.4364143e-07 4.9559553e-07 -410.36559 0 Loop time of 0.396512 on 1 procs for 479 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364579304 -410.365588688 -410.365588688 Force two-norm initial, final = 0.464879 1.07907e-09 Force max component initial, final = 0.316404 4.23888e-10 Final line search alpha, max atom move = 1 4.23888e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31348 | 0.31348 | 0.31348 | 0.0 | 79.06 Neigh | 0.022836 | 0.022836 | 0.022836 | 0.0 | 5.76 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 3.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.14 Other | | 0.04454 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511054 -410.32622 -410.32622 78.670413 -243.58636 166.21699 313.38061 -410.32622 0 1511100 -410.32685 -410.32685 1.8402653 3.0515587 -0.84360406 3.3128412 -410.32685 0 1511200 -410.32687 -410.32687 0.33113426 1.6990951 -0.41677071 -0.28892161 -410.32687 0 1511300 -410.32688 -410.32688 0.87855108 -0.59327381 0.51872659 2.7102005 -410.32688 0 1511400 -410.32688 -410.32688 0.23811555 0.3325404 -0.30338519 0.68519146 -410.32688 0 1511500 -410.32688 -410.32688 -0.53959088 -0.54464842 -0.57148295 -0.50264128 -410.32688 0 1511600 -410.32688 -410.32688 0.00068095367 0.0016814739 -0.00019512903 0.00055651613 -410.32688 0 1511700 -410.32688 -410.32688 1.7205556e-05 -4.6753761e-05 -3.2980205e-05 0.00013135063 -410.32688 0 1511800 -410.32688 -410.32688 -6.5164319e-08 -9.4165927e-07 5.0573579e-08 6.9559274e-07 -410.32688 0 1511900 -410.32688 -410.32688 3.9114076e-09 7.4399376e-09 1.6272671e-09 2.6670181e-09 -410.32688 0 1511930 -410.32688 -410.32688 5.3552314e-09 4.7844281e-09 5.2118777e-09 6.0693884e-09 -410.32688 0 Loop time of 0.6494 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326224199 -410.326875652 -410.326875652 Force two-norm initial, final = 0.383118 9.62169e-12 Force max component initial, final = 0.268098 5.19195e-12 Final line search alpha, max atom move = 1 5.19195e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53373 | 0.53373 | 0.53373 | 0.0 | 82.19 Neigh | 0.018154 | 0.018154 | 0.018154 | 0.0 | 2.80 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 3.53 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.15 Other | | 0.07346 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511930 -410.2962 -410.2962 144.9299 -83.127355 159.31566 358.6014 -410.2962 0 1512000 -410.29679 -410.29679 10.168597 15.034377 9.7827517 5.6886638 -410.29679 0 1512100 -410.2968 -410.2968 -0.024844379 0.19564443 0.26157149 -0.53174905 -410.2968 0 1512200 -410.2968 -410.2968 -0.53265456 -0.25125512 -1.6500509 0.30334231 -410.2968 0 1512300 -410.2968 -410.2968 -0.11815008 0.31933004 -0.82617488 0.1523946 -410.2968 0 1512400 -410.2968 -410.2968 -0.14081703 -0.20371626 -0.054910488 -0.16382434 -410.2968 0 1512500 -410.2968 -410.2968 -0.028258658 -0.013980997 -0.035373263 -0.035421714 -410.2968 0 1512600 -410.2968 -410.2968 -0.016630119 -0.023306044 0.00096703891 -0.027551352 -410.2968 0 1512700 -410.2968 -410.2968 -0.00024507618 -0.00064292574 0.00011801215 -0.00021031497 -410.2968 0 1512731 -410.2968 -410.2968 6.9414149e-07 3.1714548e-06 6.0208134e-06 -7.1098437e-06 -410.2968 0 Loop time of 0.619771 on 1 procs for 801 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2962013 -410.296802014 -410.296802014 Force two-norm initial, final = 0.356384 1.57424e-08 Force max component initial, final = 0.306804 6.08265e-09 Final line search alpha, max atom move = 1 6.08265e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50284 | 0.50284 | 0.50284 | 0.0 | 81.13 Neigh | 0.022177 | 0.022177 | 0.022177 | 0.0 | 3.58 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 3.66 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.15 Other | | 0.071 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512731 -410.27679 -410.27679 85.739088 -60.294227 92.065785 225.44571 -410.27679 0 1512800 -410.27703 -410.27703 -1.8968444 -2.8546687 0.95355293 -3.7894173 -410.27703 0 1512900 -410.27703 -410.27703 -1.0791743 -1.7941767 -1.0972928 -0.34605334 -410.27703 0 1513000 -410.27703 -410.27703 0.043992315 0.09415752 0.029036752 0.0087826735 -410.27703 0 1513100 -410.27703 -410.27703 0.047519554 0.029402629 0.046797424 0.066358607 -410.27703 0 1513200 -410.27703 -410.27703 0.011180164 0.012069493 0.013962527 0.0075084726 -410.27703 0 1513212 -410.27703 -410.27703 0.012389709 0.0064526478 0.017186299 0.01353018 -410.27703 0 Loop time of 0.376903 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2767949 -410.277034311 -410.277034311 Force two-norm initial, final = 0.223036 2.0155e-05 Force max component initial, final = 0.192904 1.47062e-05 Final line search alpha, max atom move = 1 1.47062e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31031 | 0.31031 | 0.31031 | 0.0 | 82.33 Neigh | 0.0084944 | 0.0084944 | 0.0084944 | 0.0 | 2.25 Comm | 0.01331 | 0.01331 | 0.01331 | 0.0 | 3.53 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.16 Other | | 0.04408 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513212 -410.26884 -410.26884 49.062764 6.2816056 38.152017 102.75467 -410.26884 0 1513300 -410.26889 -410.26889 -1.3284929 -1.6064259 -2.3069512 -0.072101523 -410.26889 0 1513400 -410.26889 -410.26889 0.51188372 -1.099579 0.87707618 1.758154 -410.26889 0 1513500 -410.26889 -410.26889 -0.067920873 0.18727105 -0.39001962 -0.0010140443 -410.26889 0 1513600 -410.26889 -410.26889 -0.033144843 0.33394655 -0.35570721 -0.077673877 -410.26889 0 1513700 -410.26889 -410.26889 -0.035609037 -0.027528031 -0.024733845 -0.054565234 -410.26889 0 1513800 -410.26889 -410.26889 0.00011140212 0.0028117498 0.0025936229 -0.0050711664 -410.26889 0 1513900 -410.26889 -410.26889 1.3079986e-05 -0.00068882582 0.0011647885 -0.00043672274 -410.26889 0 1513999 -410.26889 -410.26889 6.6709494e-07 6.6697312e-07 7.2683476e-07 6.0747694e-07 -410.26889 0 Loop time of 0.59209 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268835126 -410.26889228 -410.26889228 Force two-norm initial, final = 0.0983962 9.93694e-10 Force max component initial, final = 0.0879287 6.21988e-10 Final line search alpha, max atom move = 1 6.21988e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49621 | 0.49621 | 0.49621 | 0.0 | 83.81 Neigh | 0.0048912 | 0.0048912 | 0.0048912 | 0.0 | 0.83 Comm | 0.020639 | 0.020639 | 0.020639 | 0.0 | 3.49 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.15 Other | | 0.06934 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513999 -410.27175 -410.27175 -30.688322 -23.409371 -21.254454 -47.401142 -410.27175 0 1514000 -410.27175 -410.27175 7.2212921 10.942854 12.543157 -1.8221345 -410.27175 0 1514100 -410.27177 -410.27177 0.82501846 1.6462774 4.2030571 -3.3742791 -410.27177 0 1514200 -410.27177 -410.27177 -0.056447906 0.12026109 0.030848015 -0.32045283 -410.27177 0 1514300 -410.27177 -410.27177 -0.13042554 -0.078672301 -0.15039868 -0.16220565 -410.27177 0 1514308 -410.27177 -410.27177 -0.019937573 -0.0035894998 -0.021403906 -0.034819313 -410.27177 0 Loop time of 0.23204 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27174666 -410.271772034 -410.271772034 Force two-norm initial, final = 0.0529017 4.24301e-05 Force max component initial, final = 0.0405634 2.97963e-05 Final line search alpha, max atom move = 1 2.97963e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19176 | 0.19176 | 0.19176 | 0.0 | 82.64 Neigh | 0.0049026 | 0.0049026 | 0.0049026 | 0.0 | 2.11 Comm | 0.0083625 | 0.0083625 | 0.0083625 | 0.0 | 3.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.14 Other | | 0.02662 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514308 -410.28617 -410.28617 -64.903472 46.414149 -73.582508 -167.54206 -410.28617 0 1514400 -410.28633 -410.28633 -5.3498457 -2.3863283 -7.2242487 -6.4389601 -410.28633 0 1514500 -410.28633 -410.28633 -0.14557517 -1.5455923 0.33747559 0.77139117 -410.28633 0 1514600 -410.28633 -410.28633 1.465276 1.2756737 1.8679896 1.2521646 -410.28633 0 1514700 -410.28633 -410.28633 0.11972641 0.12565851 0.10769408 0.12582664 -410.28633 0 1514800 -410.28633 -410.28633 -0.0046599617 -0.0061718701 -0.0037911007 -0.0040169145 -410.28633 0 1514900 -410.28633 -410.28633 -3.7961928e-06 -2.2090819e-05 8.0141187e-06 2.6881221e-06 -410.28633 0 1515000 -410.28633 -410.28633 -1.9010837e-06 -7.1722016e-07 -4.2979079e-06 -6.8812313e-07 -410.28633 0 1515100 -410.28633 -410.28633 -2.4202758e-08 9.7169189e-09 -4.4621289e-08 -3.7703904e-08 -410.28633 0 1515125 -410.28633 -410.28633 9.5034105e-09 9.6248714e-09 1.1704329e-08 7.1810309e-09 -410.28633 0 Loop time of 0.626017 on 1 procs for 817 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286173485 -410.28632731 -410.28632731 Force two-norm initial, final = 0.168925 1.7999e-11 Force max component initial, final = 0.14337 1.00154e-11 Final line search alpha, max atom move = 1 1.00154e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51247 | 0.51247 | 0.51247 | 0.0 | 81.86 Neigh | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.97 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 3.59 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.15 Other | | 0.07144 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515125 -410.31084 -410.31084 -96.768281 113.59488 -128.35536 -275.54436 -410.31084 0 1515200 -410.31125 -410.31125 -4.5567261 -2.2900067 -9.6408227 -1.739349 -410.31125 0 1515300 -410.31126 -410.31126 0.3272834 0.67328118 -0.6974692 1.0060382 -410.31126 0 1515400 -410.31126 -410.31126 -0.10356877 -0.025703935 -1.4483282 1.1633259 -410.31126 0 1515500 -410.31126 -410.31126 0.095962001 0.11456506 -0.91587637 1.0891973 -410.31126 0 1515600 -410.31126 -410.31126 0.064873308 0.10705744 0.03092829 0.056634195 -410.31126 0 1515700 -410.31126 -410.31126 0.00085438627 0.00072785108 0.0011083555 0.00072695225 -410.31126 0 1515776 -410.31126 -410.31126 0.00018071571 0.0002162488 0.00013943379 0.00018646454 -410.31126 0 Loop time of 0.493146 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310841879 -410.31125836 -410.31125836 Force two-norm initial, final = 0.289022 3.32529e-07 Force max component initial, final = 0.235778 1.85008e-07 Final line search alpha, max atom move = 1 1.85008e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40837 | 0.40837 | 0.40837 | 0.0 | 82.81 Neigh | 0.0095935 | 0.0095935 | 0.0095935 | 0.0 | 1.95 Comm | 0.017367 | 0.017367 | 0.017367 | 0.0 | 3.52 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.15 Other | | 0.05696 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515776 -410.3447 -410.3447 -124.10819 168.66438 -177.66889 -363.32006 -410.3447 0 1515800 -410.34536 -410.34536 -7.5631303 2.4190187 -10.520366 -14.588043 -410.34536 0 1515900 -410.34542 -410.34542 1.3776826 2.9721526 0.27317796 0.88771725 -410.34542 0 1516000 -410.34542 -410.34542 -0.59451788 -0.37010721 -0.54420088 -0.86924556 -410.34542 0 1516100 -410.34542 -410.34542 -0.0026779961 -0.0099480128 0.010953839 -0.0090398145 -410.34542 0 1516200 -410.34542 -410.34542 -1.3047658e-05 -8.1539407e-05 -4.4196626e-05 8.6593061e-05 -410.34542 0 1516300 -410.34542 -410.34542 -3.5432315e-07 -4.6663347e-07 -3.6621173e-07 -2.3012424e-07 -410.34542 0 1516392 -410.34542 -410.34542 -8.4326174e-09 -7.0207866e-09 2.9283138e-09 -2.1205379e-08 -410.34542 0 Loop time of 0.495521 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344702375 -410.345419997 -410.345419997 Force two-norm initial, final = 0.389236 1.95245e-11 Force max component initial, final = 0.310861 1.81448e-11 Final line search alpha, max atom move = 1 1.81448e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40443 | 0.40443 | 0.40443 | 0.0 | 81.62 Neigh | 0.015631 | 0.015631 | 0.015631 | 0.0 | 3.15 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 3.59 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.15 Other | | 0.05679 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516392 -410.38396 -410.38396 -116.52529 271.01738 -215.66053 -404.93271 -410.38396 0 1516400 -410.38464 -410.38464 -5.3963536 -22.071114 25.201979 -19.319925 -410.38464 0 1516500 -410.38488 -410.38488 0.12551367 5.5936011 -5.1240117 -0.093048354 -410.38488 0 1516600 -410.38489 -410.38489 -0.73494209 0.60080122 -1.6863518 -1.1192757 -410.38489 0 1516700 -410.38489 -410.38489 -0.24073996 -0.84082528 -0.092671984 0.2112774 -410.38489 0 1516800 -410.38489 -410.38489 -0.044283012 -0.095802099 -0.022751739 -0.014295196 -410.38489 0 1516900 -410.38489 -410.38489 -0.0018277187 0.0011588327 0.0020969939 -0.0087389826 -410.38489 0 1517000 -410.38489 -410.38489 -0.00016854051 -0.00043036519 -0.00010159352 2.6337178e-05 -410.38489 0 1517100 -410.38489 -410.38489 -3.9359029e-08 -3.1478433e-06 -3.2211312e-06 6.2508974e-06 -410.38489 0 1517123 -410.38489 -410.38489 -1.4355783e-06 -1.1915077e-06 -1.711242e-06 -1.403985e-06 -410.38489 0 Loop time of 0.541105 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38396358 -410.384885542 -410.384885542 Force two-norm initial, final = 0.470685 2.15872e-09 Force max component initial, final = 0.34643 1.46405e-09 Final line search alpha, max atom move = 1 1.46405e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44346 | 0.44346 | 0.44346 | 0.0 | 81.95 Neigh | 0.017545 | 0.017545 | 0.017545 | 0.0 | 3.24 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 3.55 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.15 Other | | 0.05992 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517123 -410.42457 -410.42457 -160.2598 287.21165 -259.95202 -508.03905 -410.42457 0 1517200 -410.42584 -410.42584 -2.868261 5.6675747 1.6783395 -15.950697 -410.42584 0 1517300 -410.42585 -410.42585 0.5892856 -0.36690675 0.52407398 1.6106896 -410.42585 0 1517400 -410.42585 -410.42585 0.36507471 0.64903976 0.16870698 0.2774774 -410.42585 0 1517500 -410.42585 -410.42585 0.029730322 0.27576938 0.31115032 -0.49772873 -410.42585 0 1517600 -410.42585 -410.42585 0.023482164 0.025038611 0.015973458 0.029434423 -410.42585 0 1517700 -410.42585 -410.42585 0.00025891913 0.00018373017 0.00023184386 0.00036118337 -410.42585 0 1517800 -410.42585 -410.42585 8.1655949e-07 1.3142341e-06 1.8652301e-07 9.4892132e-07 -410.42585 0 1517894 -410.42585 -410.42585 -2.6770181e-09 -6.1564155e-08 -1.4860652e-08 6.8393753e-08 -410.42585 0 Loop time of 0.601243 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42457135 -410.425853558 -410.425853558 Force two-norm initial, final = 0.561464 8.36011e-11 Force max component initial, final = 0.434598 5.85142e-11 Final line search alpha, max atom move = 1 5.85142e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48488 | 0.48488 | 0.48488 | 0.0 | 80.65 Neigh | 0.026985 | 0.026985 | 0.026985 | 0.0 | 4.49 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 3.62 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.14 Other | | 0.06666 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517894 -410.46334 -410.46334 -92.500987 349.96709 -274.9014 -352.56866 -410.46334 0 1517900 -410.46402 -410.46402 -29.884878 -77.547133 -60.457918 48.350417 -410.46402 0 1518000 -410.46432 -410.46432 -12.321107 -7.8095824 -23.55994 -5.5937967 -410.46432 0 1518100 -410.46434 -410.46434 1.1307303 0.74660911 0.70715694 1.938425 -410.46434 0 1518200 -410.46434 -410.46434 0.47751553 0.27923341 1.3571124 -0.20379921 -410.46434 0 1518300 -410.46434 -410.46434 0.63856896 0.38735191 0.86354273 0.66481225 -410.46434 0 1518400 -410.46434 -410.46434 0.0024807128 -0.00020137216 0.0033757091 0.0042678014 -410.46434 0 1518500 -410.46434 -410.46434 3.914218e-05 6.5547701e-05 2.9772649e-05 2.2106191e-05 -410.46434 0 1518600 -410.46434 -410.46434 1.0056161e-06 1.0538259e-06 9.927846e-07 9.7023797e-07 -410.46434 0 1518700 -410.46434 -410.46434 -8.6929661e-09 -1.2154023e-08 -7.5160477e-09 -6.4088275e-09 -410.46434 0 1518723 -410.46434 -410.46434 -2.0917611e-09 8.4377866e-10 2.2676552e-11 -7.1417385e-09 -410.46434 0 Loop time of 0.655794 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463342265 -410.464336832 -410.464336832 Force two-norm initial, final = 0.498346 9.67759e-12 Force max component initial, final = 0.301563 6.10925e-12 Final line search alpha, max atom move = 1 6.10925e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5308 | 0.5308 | 0.5308 | 0.0 | 80.94 Neigh | 0.026846 | 0.026846 | 0.026846 | 0.0 | 4.09 Comm | 0.023742 | 0.023742 | 0.023742 | 0.0 | 3.62 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.14 Other | | 0.0733 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518723 -410.49379 -410.49379 -41.870174 375.4052 -289.56578 -211.44995 -410.49379 0 1518800 -410.49425 -410.49425 2.8521281 -1.3649184 6.0390717 3.882231 -410.49425 0 1518900 -410.49425 -410.49425 0.041693334 0.43915416 -0.264078 -0.049996148 -410.49425 0 1519000 -410.49425 -410.49425 -0.047095842 -0.0016123857 -0.07780904 -0.061866102 -410.49425 0 1519100 -410.49425 -410.49425 0.0025697761 0.0028476039 0.0023196469 0.0025420776 -410.49425 0 1519200 -410.49425 -410.49425 -1.3039515e-08 -1.1011862e-08 -1.2127043e-08 -1.5979639e-08 -410.49425 0 1519226 -410.49425 -410.49425 -2.1685455e-10 -7.2958381e-09 1.4737833e-09 5.1714911e-09 -410.49425 0 Loop time of 0.391094 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493792681 -410.494249412 -410.494249412 Force two-norm initial, final = 0.451348 8.43803e-12 Force max component initial, final = 0.321067 6.23754e-12 Final line search alpha, max atom move = 1 6.23754e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32059 | 0.32059 | 0.32059 | 0.0 | 81.97 Neigh | 0.011358 | 0.011358 | 0.011358 | 0.0 | 2.90 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 3.53 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.14 Other | | 0.0447 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519226 -410.50842 -410.50842 -84.798971 307.53561 -316.90371 -245.02881 -410.50842 0 1519300 -410.50871 -410.50871 -6.1835656 -4.3573605 -7.0446391 -7.1486972 -410.50871 0 1519400 -410.50871 -410.50871 -0.20881224 -0.51753879 -0.55587377 0.44697584 -410.50871 0 1519500 -410.50871 -410.50871 -0.066117359 -0.22124051 -0.069022609 0.091911041 -410.50871 0 1519600 -410.50871 -410.50871 -0.00031299625 -0.13512535 0.086691164 0.047495193 -410.50871 0 1519700 -410.50871 -410.50871 7.2937394e-05 4.4314991e-05 5.1984487e-05 0.0001225127 -410.50871 0 1519800 -410.50871 -410.50871 -6.1346975e-07 -4.947111e-07 -6.1631704e-07 -7.293811e-07 -410.50871 0 1519900 -410.50871 -410.50871 -1.7014013e-09 -1.0112216e-09 -2.43088e-09 -1.6621022e-09 -410.50871 0 1519975 -410.50871 -410.50871 -7.3782812e-10 3.0387927e-10 -9.2480693e-10 -1.5925567e-09 -410.50871 0 Loop time of 0.578227 on 1 procs for 749 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.508422386 -410.508710646 -410.508710646 Force two-norm initial, final = 0.434848 1.94752e-12 Force max component initial, final = 0.271024 1.36207e-12 Final line search alpha, max atom move = 1 1.36207e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48315 | 0.48315 | 0.48315 | 0.0 | 83.56 Neigh | 0.0070226 | 0.0070226 | 0.0070226 | 0.0 | 1.21 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 3.49 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.15 Other | | 0.06687 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519975 -410.50177 -410.50177 -30.30133 260.51747 -306.99439 -44.427068 -410.50177 0 1520000 -410.5019 -410.5019 29.392728 16.735215 49.65207 21.790898 -410.5019 0 1520100 -410.50192 -410.50192 0.95326787 -4.8803392 1.606363 6.1337798 -410.50192 0 1520200 -410.50192 -410.50192 -3.8879272 -4.051533 -4.0896095 -3.5226391 -410.50192 0 1520300 -410.50192 -410.50192 -0.72191508 -1.6594949 -1.5725885 1.0663382 -410.50192 0 1520400 -410.50194 -410.50194 2.0124639 0.030042671 6.6662617 -0.65891263 -410.50194 0 1520500 -410.50194 -410.50194 -0.46360468 -0.58760904 -0.30746685 -0.49573817 -410.50194 0 1520600 -410.50194 -410.50194 0.070509409 -0.031623884 0.080413949 0.16273816 -410.50194 0 1520700 -410.50194 -410.50194 -0.0038553506 -0.044183954 0.045590657 -0.012972755 -410.50194 0 1520800 -410.50194 -410.50194 -0.00068876873 -0.00089740225 0.0056681769 -0.0068370808 -410.50194 0 1520900 -410.50194 -410.50194 -1.938718e-05 -8.6280997e-05 -4.3578375e-05 7.1697831e-05 -410.50194 0 1521000 -410.50194 -410.50194 -6.6785347e-07 -8.4285205e-07 2.1481811e-07 -1.3755265e-06 -410.50194 0 1521036 -410.50194 -410.50194 -3.2420246e-07 -3.6346557e-07 -2.6514507e-07 -3.4399673e-07 -410.50194 0 Loop time of 0.826682 on 1 procs for 1061 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501772317 -410.501935962 -410.501935962 Force two-norm initial, final = 0.347803 4.89968e-10 Force max component initial, final = 0.262532 3.10754e-10 Final line search alpha, max atom move = 1 3.10754e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67681 | 0.67681 | 0.67681 | 0.0 | 81.87 Neigh | 0.026042 | 0.026042 | 0.026042 | 0.0 | 3.15 Comm | 0.029565 | 0.029565 | 0.029565 | 0.0 | 3.58 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.15 Other | | 0.09281 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521036 -410.47102 -410.47102 85.815691 217.27259 -264.00204 304.17653 -410.47102 0 1521100 -410.4716 -410.4716 2.6934971 1.115607 5.4776147 1.4872695 -410.4716 0 1521200 -410.47161 -410.47161 0.9283204 0.65666299 0.96691966 1.1613786 -410.47161 0 1521300 -410.47161 -410.47161 0.48790635 0.96474575 -0.066021681 0.56499497 -410.47161 0 1521400 -410.47161 -410.47161 0.042640118 -0.031241546 0.21305637 -0.053894473 -410.47161 0 1521500 -410.47161 -410.47161 -0.0003863182 -0.00023180888 -0.0013486477 0.00042150191 -410.47161 0 1521600 -410.47161 -410.47161 9.1426156e-06 3.7113214e-06 -2.4620196e-06 2.6178545e-05 -410.47161 0 1521634 -410.47161 -410.47161 2.9339474e-05 2.2018302e-05 4.2475657e-05 2.3524463e-05 -410.47161 0 Loop time of 0.485131 on 1 procs for 598 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471024273 -410.471608194 -410.471608194 Force two-norm initial, final = 0.402777 4.58686e-08 Force max component initial, final = 0.260127 3.63351e-08 Final line search alpha, max atom move = 1 3.63351e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3977 | 0.3977 | 0.3977 | 0.0 | 81.98 Neigh | 0.013692 | 0.013692 | 0.013692 | 0.0 | 2.82 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 3.54 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.14 Other | | 0.05577 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521634 -410.41533 -410.41533 210.47155 167.02088 -215.55385 679.94763 -410.41533 0 1521700 -410.4174 -410.4174 11.596671 11.05363 12.75381 10.982572 -410.4174 0 1521800 -410.41741 -410.41741 -0.082778483 0.18578751 -0.20202707 -0.23209589 -410.41741 0 1521900 -410.41741 -410.41741 0.18267106 0.23352661 0.21415705 0.10032951 -410.41741 0 1522000 -410.41741 -410.41741 0.099581374 0.19134916 0.078660108 0.028734854 -410.41741 0 1522100 -410.41741 -410.41741 -0.0060119062 0.0074938604 0.030996424 -0.056526003 -410.41741 0 1522200 -410.41741 -410.41741 0.00073241194 0.00075492394 0.00069867926 0.00074363263 -410.41741 0 1522300 -410.41741 -410.41741 -3.5978106e-07 -1.0023889e-06 -2.5503728e-06 2.4734186e-06 -410.41741 0 1522347 -410.41741 -410.41741 1.2989375e-09 -9.7258467e-08 -1.1101668e-07 2.1217196e-07 -410.41741 0 Loop time of 0.545391 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41532872 -410.417411084 -410.417411084 Force two-norm initial, final = 0.651173 5.80209e-10 Force max component initial, final = 0.581519 1.81427e-10 Final line search alpha, max atom move = 1 1.81427e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44426 | 0.44426 | 0.44426 | 0.0 | 81.46 Neigh | 0.019886 | 0.019886 | 0.019886 | 0.0 | 3.65 Comm | 0.019544 | 0.019544 | 0.019544 | 0.0 | 3.58 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.15 Other | | 0.06073 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522347 -410.33841 -410.33841 234.39715 42.957243 -171.54066 831.77486 -410.33841 0 1522400 -410.34177 -410.34177 -2.6248139 -4.9878833 -5.9295831 3.0430247 -410.34177 0 1522500 -410.34184 -410.34184 0.05197462 -1.4601266 3.2853961 -1.6693456 -410.34184 0 1522600 -410.34184 -410.34184 -0.032693506 0.10455002 -0.10785049 -0.094780046 -410.34184 0 1522700 -410.34184 -410.34184 -0.00038199344 0.0025601125 -0.012322397 0.0086163037 -410.34184 0 1522747 -410.34184 -410.34184 0.00027811016 0.00057551317 0.00060083897 -0.00034202165 -410.34184 0 Loop time of 0.3222 on 1 procs for 400 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338405881 -410.341837305 -410.341837305 Force two-norm initial, final = 0.765275 1.1005e-06 Force max component initial, final = 0.71148 5.14101e-07 Final line search alpha, max atom move = 1 5.14101e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2485 | 0.2485 | 0.2485 | 0.0 | 77.12 Neigh | 0.026896 | 0.026896 | 0.026896 | 0.0 | 8.35 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 3.78 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.14 Other | | 0.03412 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522747 -410.24617 -410.24617 309.02059 -10.920822 -103.00634 1040.9889 -410.24617 0 1522800 -410.25116 -410.25116 -4.7241962 -0.43365779 -11.146575 -2.5923561 -410.25116 0 1522900 -410.25128 -410.25128 0.097166014 0.19369335 -1.4228224 1.5206271 -410.25128 0 1523000 -410.25129 -410.25129 0.0077315241 -0.47372195 -0.76843711 1.2653536 -410.25129 0 1523100 -410.25129 -410.25129 -0.17676394 1.1209206 0.049062694 -1.7002751 -410.25129 0 1523200 -410.25129 -410.25129 -0.0042854793 0.075337753 0.030004046 -0.11819824 -410.25129 0 1523300 -410.25129 -410.25129 -0.00049367252 -0.0031371519 0.0016889402 -3.2805935e-05 -410.25129 0 1523332 -410.25129 -410.25129 1.0112197e-06 -2.842193e-05 1.8006869e-05 1.344872e-05 -410.25129 0 Loop time of 0.464273 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.246169541 -410.251286196 -410.251286196 Force two-norm initial, final = 0.941516 1.30125e-07 Force max component initial, final = 0.890601 2.67003e-08 Final line search alpha, max atom move = 1 2.67003e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36739 | 0.36739 | 0.36739 | 0.0 | 79.13 Neigh | 0.029205 | 0.029205 | 0.029205 | 0.0 | 6.29 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 3.62 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.14 Other | | 0.05008 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523332 -410.14713 -410.14713 337.83555 -85.238233 -64.199923 1162.9448 -410.14713 0 1523400 -410.15321 -410.15321 24.987642 -5.337101 7.2272292 73.072797 -410.15321 0 1523500 -410.15328 -410.15328 0.27842319 -0.98542241 2.5117032 -0.69101125 -410.15328 0 1523600 -410.15328 -410.15328 -0.22814001 -0.50605441 -0.055032775 -0.12333283 -410.15328 0 1523700 -410.15328 -410.15328 -0.77130972 -0.71830885 -1.0014632 -0.59415711 -410.15328 0 1523800 -410.15328 -410.15328 -0.0020184575 0.0070454487 0.0073355947 -0.020436416 -410.15328 0 1523900 -410.15328 -410.15328 -8.2421243e-05 0.00074041504 0.00021894092 -0.0012066197 -410.15328 0 1524000 -410.15328 -410.15328 -1.6285023e-06 5.4600096e-06 -1.6564544e-05 6.2190273e-06 -410.15328 0 1524066 -410.15328 -410.15328 -9.4580994e-06 -8.7256265e-06 -7.726272e-06 -1.19224e-05 -410.15328 0 Loop time of 0.588026 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.147126925 -410.153284397 -410.153284397 Force two-norm initial, final = 1.04963 1.45033e-08 Force max component initial, final = 0.995188 1.02002e-08 Final line search alpha, max atom move = 1 1.02002e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46078 | 0.46078 | 0.46078 | 0.0 | 78.36 Neigh | 0.041071 | 0.041071 | 0.041071 | 0.0 | 6.98 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 3.71 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.14 Other | | 0.06344 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524066 -410.04662 -410.04662 330.2891 -162.80376 -48.06217 1201.7332 -410.04662 0 1524100 -410.05268 -410.05268 35.578191 1.647321 52.916646 52.170607 -410.05268 0 1524200 -410.05311 -410.05311 -12.029963 -33.87025 6.7787054 -8.9983426 -410.05311 0 1524300 -410.05312 -410.05312 3.7947952 4.1379593 2.8507391 4.3956872 -410.05312 0 1524400 -410.05312 -410.05312 0.26477089 0.14441114 0.19242317 0.45747837 -410.05312 0 1524500 -410.05312 -410.05312 -0.014672099 -0.030137676 -0.0072289566 -0.0066496651 -410.05312 0 1524600 -410.05312 -410.05312 -0.0041462255 -0.0071747372 -0.0024935576 -0.0027703817 -410.05312 0 1524700 -410.05312 -410.05312 -0.00013525229 -8.1469917e-05 -0.00019479429 -0.00012949265 -410.05312 0 1524800 -410.05312 -410.05312 5.8847354e-08 2.4215667e-07 -1.694594e-07 1.0384479e-07 -410.05312 0 1524847 -410.05312 -410.05312 1.2530823e-09 8.606719e-09 5.2800252e-09 -1.0127497e-08 -410.05312 0 Loop time of 0.592188 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.046619755 -410.053121352 -410.053121352 Force two-norm initial, final = 1.08901 2.76438e-11 Force max component initial, final = 1.02867 8.667e-12 Final line search alpha, max atom move = 1 8.667e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46934 | 0.46934 | 0.46934 | 0.0 | 79.26 Neigh | 0.03634 | 0.03634 | 0.03634 | 0.0 | 6.14 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 3.67 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.14 Other | | 0.06381 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524847 -409.95061 -409.95061 322.1203 -186.4807 -22.055506 1174.8971 -409.95061 0 1524900 -409.95684 -409.95684 -33.985371 -45.600606 -18.085485 -38.270021 -409.95684 0 1525000 -409.95704 -409.95704 4.6686796 4.6244674 4.6632534 4.7183179 -409.95704 0 1525100 -409.95705 -409.95705 3.2192896 7.0339032 3.1526081 -0.52864237 -409.95705 0 1525200 -409.95705 -409.95705 2.0967087 3.3161697 0.93131738 2.0426391 -409.95705 0 1525300 -409.95705 -409.95705 0.036373786 -0.026524442 -0.017569395 0.1532152 -409.95705 0 1525400 -409.95705 -409.95705 0.21072884 0.16986163 0.19051965 0.27180525 -409.95705 0 1525500 -409.95705 -409.95705 0.047354316 0.11807813 0.0052908715 0.018693947 -409.95705 0 1525600 -409.95705 -409.95705 -0.0016987014 -0.0054158526 0.0014138029 -0.0010940545 -409.95705 0 1525666 -409.95705 -409.95705 -0.00021716944 -0.00017498108 -0.00033170974 -0.0001448175 -409.95705 0 Loop time of 0.618779 on 1 procs for 819 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.950611262 -409.957049116 -409.957049116 Force two-norm initial, final = 1.06666 1.25393e-06 Force max component initial, final = 1.00603 2.88957e-07 Final line search alpha, max atom move = 1 2.88957e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49694 | 0.49694 | 0.49694 | 0.0 | 80.31 Neigh | 0.031438 | 0.031438 | 0.031438 | 0.0 | 5.08 Comm | 0.022288 | 0.022288 | 0.022288 | 0.0 | 3.60 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.14 Other | | 0.06713 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525666 -409.86425 -409.86425 343.49416 -150.76135 55.15149 1126.0924 -409.86425 0 1525700 -409.86935 -409.86935 -1.714482 70.07204 -101.83345 26.617967 -409.86935 0 1525800 -409.86968 -409.86968 7.952377 5.9245012 6.5863902 11.34624 -409.86968 0 1525900 -409.86968 -409.86968 3.129639 1.1943947 6.6060508 1.5884715 -409.86968 0 1526000 -409.86968 -409.86968 0.35771844 1.2749055 -0.02741848 -0.17433174 -409.86968 0 1526100 -409.86968 -409.86968 0.014804979 0.091331634 -0.34981452 0.30289782 -409.86968 0 1526200 -409.86968 -409.86968 -0.016646597 -0.020917499 -0.069678092 0.0406558 -409.86968 0 1526300 -409.86968 -409.86968 0.0058487416 0.03958887 0.015930072 -0.037972717 -409.86968 0 1526400 -409.86968 -409.86968 -0.00039622192 0.0034729622 0.0026922938 -0.0073539217 -409.86968 0 1526500 -409.86968 -409.86968 -7.741693e-08 1.8590988e-07 -2.3860442e-07 -1.7955625e-07 -409.86968 0 1526600 -409.86968 -409.86968 -1.5092574e-09 1.0402001e-08 -4.0878208e-09 -1.0841953e-08 -409.86968 0 1526664 -409.86968 -409.86968 -1.8156767e-09 -1.9864973e-09 -2.685198e-10 -3.1920129e-09 -409.86968 0 Loop time of 0.714177 on 1 procs for 998 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.864248155 -409.869679318 -409.869679318 Force two-norm initial, final = 1.01904 4.62962e-12 Force max component initial, final = 0.964578 2.73382e-12 Final line search alpha, max atom move = 1 2.73382e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58482 | 0.58482 | 0.58482 | 0.0 | 81.89 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 3.41 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 3.53 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.15 Other | | 0.07855 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526664 -409.78825 -409.78825 292.11764 -179.89098 53.153705 1003.0902 -409.78825 0 1526700 -409.79232 -409.79232 -10.418641 19.001962 -22.755564 -27.502321 -409.79232 0 1526800 -409.79253 -409.79253 -29.180061 -46.551801 -21.202036 -19.786346 -409.79253 0 1526900 -409.79254 -409.79254 0.39047104 0.31463505 0.80599636 0.050781711 -409.79254 0 1527000 -409.79254 -409.79254 0.13345031 0.19029444 0.095850186 0.11420629 -409.79254 0 1527100 -409.79254 -409.79254 0.0039357953 0.12024042 -0.069393308 -0.039039729 -409.79254 0 1527200 -409.79254 -409.79254 -0.019463101 -0.024064362 -0.016005042 -0.018319898 -409.79254 0 1527230 -409.79254 -409.79254 -0.0052821348 0.0090808738 0.00070193848 -0.025629217 -409.79254 0 Loop time of 0.4423 on 1 procs for 566 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.788248635 -409.792537358 -409.792537358 Force two-norm initial, final = 0.913049 2.43702e-05 Force max component initial, final = 0.859493 2.19577e-05 Final line search alpha, max atom move = 1 2.19577e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34308 | 0.34308 | 0.34308 | 0.0 | 77.57 Neigh | 0.034403 | 0.034403 | 0.034403 | 0.0 | 7.78 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 3.73 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.15 Other | | 0.04755 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527230 -409.72317 -409.72317 231.21347 -166.40319 8.5163793 851.52722 -409.72317 0 1527300 -409.7262 -409.7262 -80.468952 -102.26443 -79.369836 -59.772586 -409.7262 0 1527400 -409.72624 -409.72624 0.24683307 2.3023037 0.4034411 -1.9652456 -409.72624 0 1527500 -409.72624 -409.72624 -0.34314103 -0.0202445 -0.39829127 -0.61088733 -409.72624 0 1527600 -409.72624 -409.72624 -0.84347514 -0.67318752 -2.2896828 0.43244487 -409.72624 0 1527700 -409.72624 -409.72624 -0.0072703169 0.09059947 -0.0006430557 -0.11176737 -409.72624 0 1527800 -409.72624 -409.72624 0.0051487888 -0.010641096 0.011663296 0.014424166 -409.72624 0 1527900 -409.72624 -409.72624 -0.0010735906 0.00026999314 -0.0016601963 -0.0018305685 -409.72624 0 1528000 -409.72624 -409.72624 2.091875e-09 -2.4718993e-08 2.9833329e-08 1.1612888e-09 -409.72624 0 1528068 -409.72624 -409.72624 1.7200816e-09 5.3101121e-09 3.5705808e-09 -3.720448e-09 -409.72624 0 Loop time of 0.590123 on 1 procs for 838 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723168913 -409.726241786 -409.726241786 Force two-norm initial, final = 0.775736 6.46555e-12 Force max component initial, final = 0.729836 4.55297e-12 Final line search alpha, max atom move = 1 4.55297e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47921 | 0.47921 | 0.47921 | 0.0 | 81.20 Neigh | 0.024746 | 0.024746 | 0.024746 | 0.0 | 4.19 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 3.56 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.14 Other | | 0.06416 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528068 -409.66969 -409.66969 191.46823 -137.43847 12.355507 699.48766 -409.66969 0 1528100 -409.67161 -409.67161 52.70488 56.500231 68.681787 32.932622 -409.67161 0 1528200 -409.67176 -409.67176 -0.65478848 -0.21453602 -0.5886669 -1.1611625 -409.67176 0 1528300 -409.67176 -409.67176 0.079966466 0.84326 -0.97694723 0.37358663 -409.67176 0 1528400 -409.67176 -409.67176 0.16686733 0.6135926 -0.21754717 0.10455656 -409.67176 0 1528500 -409.67176 -409.67176 0.62245995 0.62411967 0.47320855 0.77005164 -409.67176 0 1528600 -409.67176 -409.67176 0.10643038 0.10407069 -0.074245729 0.28946618 -409.67176 0 1528700 -409.67176 -409.67176 0.00025995413 0.0020265802 -0.00090978465 -0.00033693321 -409.67176 0 1528800 -409.67176 -409.67176 7.3281012e-05 -0.00010541031 0.00020616904 0.0001190843 -409.67176 0 1528900 -409.67176 -409.67176 3.7569239e-09 -7.2672785e-10 6.0460148e-09 5.9514847e-09 -409.67176 0 1529000 -409.67176 -409.67176 -6.6863669e-09 -4.9291659e-09 -1.0325831e-08 -4.8041036e-09 -409.67176 0 1529047 -409.67176 -409.67176 4.7801275e-09 2.5214919e-09 3.2620252e-09 8.5568654e-09 -409.67176 0 Loop time of 0.703699 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669685242 -409.671759905 -409.671759905 Force two-norm initial, final = 0.637156 8.5595e-12 Force max component initial, final = 0.599668 7.33517e-12 Final line search alpha, max atom move = 1 7.33517e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57206 | 0.57206 | 0.57206 | 0.0 | 81.29 Neigh | 0.028038 | 0.028038 | 0.028038 | 0.0 | 3.98 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 3.55 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.14 Other | | 0.07745 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529047 -409.62899 -409.62899 101.98777 -137.80412 -60.75884 504.52628 -409.62899 0 1529100 -409.63005 -409.63005 -22.650166 43.474827 -54.095376 -57.329949 -409.63005 0 1529200 -409.63007 -409.63007 0.39002564 0.5048933 0.83514606 -0.16996244 -409.63007 0 1529300 -409.63007 -409.63007 -0.13804256 0.44041898 -0.10760351 -0.74694314 -409.63007 0 1529400 -409.63007 -409.63007 -0.030878897 -0.15314572 0.084148088 -0.02363906 -409.63007 0 1529500 -409.63007 -409.63007 -0.00021673331 0.0081431806 -0.0064014573 -0.0023919233 -409.63007 0 1529600 -409.63007 -409.63007 -3.35893e-06 -9.3852646e-08 3.7393397e-06 -1.3722277e-05 -409.63007 0 1529700 -409.63007 -409.63007 -6.6817513e-10 1.0808601e-08 -3.1502794e-08 1.8689668e-08 -409.63007 0 1529740 -409.63007 -409.63007 2.0985734e-09 1.1407131e-09 1.2724721e-09 3.882535e-09 -409.63007 0 Loop time of 0.515533 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.628992995 -409.630074685 -409.630074685 Force two-norm initial, final = 0.469566 6.31246e-12 Force max component initial, final = 0.432616 3.32883e-12 Final line search alpha, max atom move = 1 3.32883e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41696 | 0.41696 | 0.41696 | 0.0 | 80.88 Neigh | 0.021798 | 0.021798 | 0.021798 | 0.0 | 4.23 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 3.60 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.15 Other | | 0.05734 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529740 -409.60099 -409.60099 104.60575 -64.119716 9.8845685 368.05239 -409.60099 0 1529800 -409.60156 -409.60156 -1.4498364 -12.361798 2.7468342 5.2654548 -409.60156 0 1529900 -409.60158 -409.60158 -0.24939961 0.9398404 -0.22566033 -1.4623789 -409.60158 0 1530000 -409.60158 -409.60158 -0.15877316 -0.032414007 -0.1077862 -0.33611926 -409.60158 0 1530100 -409.60158 -409.60158 -0.00057719279 0.0043636166 0.0044647979 -0.010559993 -409.60158 0 1530200 -409.60158 -409.60158 -1.4905663e-06 -1.1113117e-05 -1.8861842e-05 2.550326e-05 -409.60158 0 1530266 -409.60158 -409.60158 7.9185155e-07 1.4164203e-06 7.0861905e-07 2.505153e-07 -409.60158 0 Loop time of 0.38756 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.600993776 -409.601579221 -409.601579221 Force two-norm initial, final = 0.334072 1.3901e-09 Force max component initial, final = 0.315632 1.21488e-09 Final line search alpha, max atom move = 1 1.21488e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31567 | 0.31567 | 0.31567 | 0.0 | 81.45 Neigh | 0.0142 | 0.0142 | 0.0142 | 0.0 | 3.66 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 3.56 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.14 Other | | 0.04326 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530266 -409.58626 -409.58626 98.426774 70.641274 1.6169016 223.02215 -409.58626 0 1530300 -409.58647 -409.58647 5.6596512 3.2742947 8.3252836 5.3793754 -409.58647 0 1530400 -409.58648 -409.58648 -0.033673661 -0.018366669 -0.089912556 0.0072582421 -409.58648 0 1530500 -409.58648 -409.58648 -0.16258371 -0.27014158 -0.13515398 -0.082455585 -409.58648 0 1530600 -409.58648 -409.58648 -0.013008373 -0.011636517 0.0032901422 -0.030678743 -409.58648 0 1530700 -409.58648 -409.58648 2.6545253e-07 3.0941001e-07 3.4067449e-07 1.4627309e-07 -409.58648 0 1530800 -409.58648 -409.58648 -8.645978e-10 -3.8752491e-10 -3.1306809e-11 -2.1749617e-09 -409.58648 0 1530815 -409.58648 -409.58648 1.9934739e-09 3.5984225e-09 -5.1281686e-10 2.8948161e-09 -409.58648 0 Loop time of 0.402303 on 1 procs for 549 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.586260108 -409.586484678 -409.586484678 Force two-norm initial, final = 0.20884 4.25097e-12 Force max component initial, final = 0.19128 3.08643e-12 Final line search alpha, max atom move = 1 3.08643e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33176 | 0.33176 | 0.33176 | 0.0 | 82.47 Neigh | 0.009243 | 0.009243 | 0.009243 | 0.0 | 2.30 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 3.54 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.15 Other | | 0.04633 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530815 -409.58512 -409.58512 4.8520805 -2.1662862 -1.7826527 18.50518 -409.58512 0 1530900 -409.58513 -409.58513 0.060522755 0.29807835 0.091336047 -0.20784613 -409.58513 0 1531000 -409.58513 -409.58513 0.17177371 0.0049953246 0.16319128 0.34713453 -409.58513 0 1531100 -409.58513 -409.58513 -0.0035123661 -0.019741552 0.022892982 -0.013688528 -409.58513 0 1531200 -409.58513 -409.58513 0.0037016918 0.0024248035 0.00706143 0.001618842 -409.58513 0 1531300 -409.58513 -409.58513 5.946842e-08 -6.664634e-08 -5.1737387e-07 7.6242547e-07 -409.58513 0 1531347 -409.58513 -409.58513 -5.6333849e-07 -1.1138928e-06 -9.0497624e-07 3.288536e-07 -409.58513 0 Loop time of 0.398203 on 1 procs for 532 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585118679 -409.585129709 -409.585129709 Force two-norm initial, final = 0.0205178 1.26663e-09 Force max component initial, final = 0.0158729 9.55452e-10 Final line search alpha, max atom move = 1 9.55452e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33228 | 0.33228 | 0.33228 | 0.0 | 83.45 Neigh | 0.0043893 | 0.0043893 | 0.0043893 | 0.0 | 1.10 Comm | 0.01392 | 0.01392 | 0.01392 | 0.0 | 3.50 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.15 Other | | 0.04694 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531347 -409.59688 -409.59688 -87.642824 -74.832801 -5.5707192 -182.52495 -409.59688 0 1531400 -409.59703 -409.59703 1.6941944 1.5278046 2.0561484 1.4986302 -409.59703 0 1531500 -409.59704 -409.59704 -3.2981054 -4.4124792 -1.9444654 -3.5373715 -409.59704 0 1531600 -409.59704 -409.59704 -3.8625862e-05 0.003392233 0.0016109361 -0.0051190466 -409.59704 0 1531700 -409.59704 -409.59704 8.7469474e-07 6.4428726e-05 -3.963181e-05 -2.2172831e-05 -409.59704 0 1531800 -409.59704 -409.59704 -9.9313994e-09 -2.8257274e-08 7.7694037e-09 -9.306328e-09 -409.59704 0 1531837 -409.59704 -409.59704 9.7820521e-10 3.3256172e-09 1.4253477e-09 -1.8163494e-09 -409.59704 0 Loop time of 0.356853 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.596881443 -409.597037303 -409.597037303 Force two-norm initial, final = 0.175812 3.94398e-12 Force max component initial, final = 0.156562 2.85245e-12 Final line search alpha, max atom move = 1 2.85245e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29743 | 0.29743 | 0.29743 | 0.0 | 83.35 Neigh | 0.0051367 | 0.0051367 | 0.0051367 | 0.0 | 1.44 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 3.48 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.17 Other | | 0.04117 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531837 -409.62226 -409.62226 -88.246854 61.180308 -8.5032415 -317.41763 -409.62226 0 1531900 -409.62271 -409.62271 2.3898883 13.142622 -8.5213947 2.548438 -409.62271 0 1532000 -409.62271 -409.62271 1.036911 2.0857697 0.89367881 0.13128441 -409.62271 0 1532100 -409.62271 -409.62271 0.063518472 0.16378592 -0.12381458 0.15058408 -409.62271 0 1532165 -409.62271 -409.62271 -0.0023947516 -0.0015487747 -0.0034610949 -0.0021743853 -409.62271 0 Loop time of 0.266469 on 1 procs for 328 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622259167 -409.622712676 -409.622712676 Force two-norm initial, final = 0.288921 3.76138e-06 Force max component initial, final = 0.272245 2.96828e-06 Final line search alpha, max atom move = 1 2.96828e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21189 | 0.21189 | 0.21189 | 0.0 | 79.52 Neigh | 0.014398 | 0.014398 | 0.014398 | 0.0 | 5.40 Comm | 0.0097842 | 0.0097842 | 0.0097842 | 0.0 | 3.67 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.14 Other | | 0.02996 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532165 -409.66046 -409.66046 -87.041079 127.85818 56.480666 -445.46208 -409.66046 0 1532200 -409.66131 -409.66131 3.4165297 -4.5358248 40.543848 -25.758434 -409.66131 0 1532300 -409.66136 -409.66136 0.54519863 0.23095683 0.51039605 0.89424302 -409.66136 0 1532400 -409.66136 -409.66136 0.32251842 -0.8650595 0.65989308 1.1727217 -409.66136 0 1532500 -409.66136 -409.66136 -0.021816589 0.21350591 -0.21942946 -0.059526212 -409.66136 0 1532600 -409.66136 -409.66136 -0.051872824 0.088423535 -0.081213973 -0.16282803 -409.66136 0 1532700 -409.66136 -409.66136 0.06738433 0.026023107 0.10018625 0.075943632 -409.66136 0 1532800 -409.66136 -409.66136 -0.0029504486 -0.0041684586 -0.0054215733 0.00073868597 -409.66136 0 1532900 -409.66136 -409.66136 -0.0059464176 -0.0096344149 -0.0012213702 -0.0069834678 -409.66136 0 1533000 -409.66136 -409.66136 -9.7963086e-07 -9.2064143e-07 -9.9718379e-07 -1.0210674e-06 -409.66136 0 1533100 -409.66136 -409.66136 -1.0058572e-08 -4.3760139e-09 -2.4676103e-08 -1.1235978e-09 -409.66136 0 1533176 -409.66136 -409.66136 3.1839931e-09 1.515253e-09 3.0038916e-09 5.0328348e-09 -409.66136 0 Loop time of 0.751239 on 1 procs for 1011 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.660456928 -409.661358933 -409.661358933 Force two-norm initial, final = 0.41612 5.62311e-12 Force max component initial, final = 0.382029 4.31655e-12 Final line search alpha, max atom move = 1 4.31655e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61673 | 0.61673 | 0.61673 | 0.0 | 82.10 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 2.62 Comm | 0.02662 | 0.02662 | 0.02662 | 0.0 | 3.54 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.14 Other | | 0.08693 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 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 = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533176 -409.71125 -409.71125 -172.16467 123.99154 -16.985953 -623.4996 -409.71125 0 1533200 -409.71286 -409.71286 40.483758 65.314341 79.588415 -23.451482 -409.71286 0 1533300 -409.71303 -409.71303 4.9064863 0.53671025 -2.9325986 17.115347 -409.71303 0 1533400 -409.71304 -409.71304 0.0059241632 0.10974153 -0.12795466 0.035985623 -409.71304 0 1533500 -409.71304 -409.71304 0.00072361722 0.0011585909 0.00059552663 0.00041673415 -409.71304 0 1533600 -409.71304 -409.71304 -1.4122375e-08 -9.5093443e-08 -1.6454562e-07 2.1727194e-07 -409.71304 0 1533700 -409.71304 -409.71304 -1.1482245e-09 -6.98375e-10 9.7942303e-10 -3.7257215e-09 -409.71304 0 1533738 -409.71304 -409.71304 -5.2349663e-09 -6.9704766e-09 -4.4803223e-09 -4.2540999e-09 -409.71304 0 Loop time of 0.439845 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.711250968 -409.713038665 -409.713038665 Force two-norm initial, final = 0.568078 8.594e-12 Force max component initial, final = 0.534653 5.97543e-12 Final line search alpha, max atom move = 1 5.97543e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34195 | 0.34195 | 0.34195 | 0.0 | 77.74 Neigh | 0.031601 | 0.031601 | 0.031601 | 0.0 | 7.18 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 3.81 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.15 Other | | 0.04874 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533738 -409.77391 -409.77391 -207.69064 149.17535 -14.130562 -758.1167 -409.77391 0 1533800 -409.77654 -409.77654 -3.7192173 -0.30211945 4.0038574 -14.85939 -409.77654 0 1533900 -409.7766 -409.7766 2.1278204 -0.88308596 5.4662954 1.8002516 -409.7766 0 1534000 -409.7766 -409.7766 -0.67481722 -1.0518426 -1.1918681 0.219259 -409.7766 0 1534100 -409.7766 -409.7766 -0.14554959 -0.15443267 -0.16364123 -0.11857486 -409.7766 0 1534200 -409.7766 -409.7766 -7.1877335e-05 -0.0013280714 0.0031941679 -0.0020817285 -409.7766 0 1534300 -409.7766 -409.7766 8.2919394e-06 0.00014526831 -0.00027428727 0.00015389478 -409.7766 0 1534319 -409.7766 -409.7766 -0.00065260973 -0.00086721654 -0.00045411445 -0.0006364982 -409.7766 0 Loop time of 0.413604 on 1 procs for 581 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.773913047 -409.77659923 -409.77659923 Force two-norm initial, final = 0.69058 1.00817e-06 Force max component initial, final = 0.649962 7.43224e-07 Final line search alpha, max atom move = 1 7.43224e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32597 | 0.32597 | 0.32597 | 0.0 | 78.81 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 6.60 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 3.68 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.15 Other | | 0.04436 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534319 -409.84747 -409.84747 -238.48402 167.3111 -7.8052861 -874.95788 -409.84747 0 1534400 -409.85104 -409.85104 -24.663372 -29.416828 -63.845207 19.271918 -409.85104 0 1534500 -409.85111 -409.85111 -7.4137675 -8.4027145 -7.6355192 -6.2030689 -409.85111 0 1534600 -409.85111 -409.85111 0.065320812 0.014626172 0.058012852 0.12332341 -409.85111 0 1534700 -409.85111 -409.85111 0.0063144858 0.025049082 0.0279665 -0.034072124 -409.85111 0 1534746 -409.85111 -409.85111 0.00019630127 2.3468999e-06 0.00038076366 0.00020579326 -409.85111 0 Loop time of 0.34087 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847465299 -409.851112797 -409.851112797 Force two-norm initial, final = 0.796548 4.1151e-07 Force max component initial, final = 0.749961 3.26294e-07 Final line search alpha, max atom move = 1 3.26294e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25259 | 0.25259 | 0.25259 | 0.0 | 74.10 Neigh | 0.039161 | 0.039161 | 0.039161 | 0.0 | 11.49 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 3.93 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.13 Other | | 0.03522 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534746 -409.93163 -409.93163 -380.02611 89.335158 -104.42304 -1124.9904 -409.93163 0 1534800 -409.93704 -409.93704 -2.0668407 -77.081778 45.437896 25.44336 -409.93704 0 1534900 -409.93726 -409.93726 -3.4857826 -2.50077 -3.62242 -4.3341578 -409.93726 0 1535000 -409.93726 -409.93726 -1.2748173 -4.2394973 0.37206544 0.042979894 -409.93726 0 1535100 -409.93727 -409.93727 -2.6031479 -3.2048891 -3.3189648 -1.2855899 -409.93727 0 1535200 -409.93727 -409.93727 -0.021958297 -0.0075192751 -0.029280632 -0.029074985 -409.93727 0 1535300 -409.93727 -409.93727 -0.0010190617 -0.0010376301 -0.0015922904 -0.0004272645 -409.93727 0 1535400 -409.93727 -409.93727 -5.764649e-06 -5.140632e-06 -1.2136056e-05 -1.7258495e-08 -409.93727 0 1535498 -409.93727 -409.93727 -1.3604506e-07 -1.1873334e-07 -1.5711848e-07 -1.3228338e-07 -409.93727 0 Loop time of 0.512721 on 1 procs for 752 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.931631378 -409.937265641 -409.937265641 Force two-norm initial, final = 1.00915 3.25404e-10 Force max component initial, final = 0.964022 1.34597e-10 Final line search alpha, max atom move = 1 1.34597e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41104 | 0.41104 | 0.41104 | 0.0 | 80.17 Neigh | 0.028407 | 0.028407 | 0.028407 | 0.0 | 5.54 Comm | 0.019224 | 0.019224 | 0.019224 | 0.0 | 3.75 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.14 Other | | 0.0532 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 65 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535498 -410.02788 -410.02788 -362.21873 100.30573 -4.4033347 -1182.5586 -410.02788 0 1535500 -410.0283 -410.0283 -115.60616 -181.74363 -191.37068 26.295844 -410.0283 0 1535600 -410.03413 -410.03413 -2.0171478 -0.21731719 5.5163062 -11.350433 -410.03413 0 1535700 -410.03414 -410.03414 5.1495371 7.4661106 4.9029841 3.0795165 -410.03414 0 1535800 -410.03415 -410.03415 -0.13043789 -0.0090571111 -0.1686388 -0.21361777 -410.03415 0 1535900 -410.03415 -410.03415 -0.007739461 0.040575424 -0.084457205 0.020663398 -410.03415 0 1535981 -410.03415 -410.03415 -1.8323445e-05 0.00019137926 0.0034967187 -0.0037430683 -410.03415 0 Loop time of 0.322726 on 1 procs for 483 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027883381 -410.034145308 -410.034145308 Force two-norm initial, final = 1.05724 5.14058e-06 Force max component initial, final = 1.01297 3.20688e-06 Final line search alpha, max atom move = 1 3.20688e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24906 | 0.24906 | 0.24906 | 0.0 | 77.18 Neigh | 0.028572 | 0.028572 | 0.028572 | 0.0 | 8.85 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 3.79 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.13 Other | | 0.03233 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535981 -410.12957 -410.12957 -303.98427 149.30486 33.830727 -1095.0884 -410.12957 0 1536000 -410.13489 -410.13489 -15.970889 -19.118058 -13.529539 -15.265072 -410.13489 0 1536100 -410.13553 -410.13553 0.82251722 -2.4021508 3.0149889 1.8547135 -410.13553 0 1536200 -410.13555 -410.13555 0.073940532 0.37106869 -0.43033427 0.28108718 -410.13555 0 1536300 -410.13555 -410.13555 0.016775538 0.37604555 0.030486635 -0.35620557 -410.13555 0 1536400 -410.13555 -410.13555 -9.8688097e-05 0.0012168479 -1.5334964e-05 -0.0014975772 -410.13555 0 1536500 -410.13555 -410.13555 1.6759128e-06 -1.1618317e-05 7.8937723e-06 8.7522829e-06 -410.13555 0 1536600 -410.13555 -410.13555 8.4230999e-08 5.3845105e-07 -2.6976621e-07 -1.5991835e-08 -410.13555 0 1536700 -410.13555 -410.13555 -6.4214752e-09 8.1963947e-08 -2.9189169e-08 -7.2039203e-08 -410.13555 0 1536800 -410.13555 -410.13555 3.5204868e-09 3.3638259e-09 -1.8290622e-08 2.5488257e-08 -410.13555 0 1536900 -410.13555 -410.13555 1.5382889e-09 3.2993355e-09 1.2987481e-09 1.678322e-11 -410.13555 0 1536932 -410.13555 -410.13555 -2.162224e-09 -1.9746486e-09 -1.2059601e-09 -3.3060634e-09 -410.13555 0 Loop time of 0.622225 on 1 procs for 951 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.129567531 -410.135547229 -410.135547229 Force two-norm initial, final = 0.990613 3.76037e-12 Force max component initial, final = 0.937713 2.83158e-12 Final line search alpha, max atom move = 1 2.83158e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50381 | 0.50381 | 0.50381 | 0.0 | 80.97 Neigh | 0.02762 | 0.02762 | 0.02762 | 0.0 | 4.44 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 3.57 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.14 Other | | 0.06753 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536932 -410.23044 -410.23044 -254.05871 143.92904 65.818327 -971.9235 -410.23044 0 1537000 -410.23608 -410.23608 -5.9910115 22.87754 -27.965992 -12.884582 -410.23608 0 1537100 -410.23616 -410.23616 -0.61608127 2.7972286 -0.60271068 -4.0427617 -410.23616 0 1537200 -410.23617 -410.23617 -0.55509274 -0.32862964 -0.39644083 -0.94020776 -410.23617 0 1537262 -410.23617 -410.23617 -0.059181541 -0.071167661 -0.076659028 -0.029717934 -410.23617 0 Loop time of 0.261466 on 1 procs for 330 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230438337 -410.236166229 -410.236166229 Force two-norm initial, final = 0.888703 0.000115457 Force max component initial, final = 0.831998 6.5603e-05 Final line search alpha, max atom move = 1 6.5603e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18671 | 0.18671 | 0.18671 | 0.0 | 71.41 Neigh | 0.03475 | 0.03475 | 0.03475 | 0.0 | 13.29 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 4.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.12 Other | | 0.02913 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537262 -410.32603 -410.32603 -283.19266 15.359699 56.931643 -921.86933 -410.32603 0 1537300 -410.33064 -410.33064 13.356442 39.404218 23.253055 -22.587947 -410.33064 0 1537400 -410.33086 -410.33086 -25.759187 -32.726306 -20.416372 -24.134882 -410.33086 0 1537500 -410.33087 -410.33087 -0.04386585 -0.11361825 0.10515827 -0.12313757 -410.33087 0 1537600 -410.33087 -410.33087 -0.23480239 -0.3169311 -0.47351081 0.086034726 -410.33087 0 1537700 -410.33087 -410.33087 -0.021279179 -0.032321674 -0.024381007 -0.0071348563 -410.33087 0 1537800 -410.33087 -410.33087 -2.028956e-05 6.0769854e-05 -0.00013813694 1.6498406e-05 -410.33087 0 1537900 -410.33087 -410.33087 -1.5728103e-06 -6.1177688e-06 1.0327241e-05 -8.9279031e-06 -410.33087 0 1538000 -410.33087 -410.33087 3.9718198e-08 1.1944883e-07 -1.215855e-07 1.2129126e-07 -410.33087 0 1538100 -410.33087 -410.33087 -1.0764401e-09 -2.1655023e-09 -2.5897367e-09 1.5259188e-09 -410.33087 0 1538141 -410.33087 -410.33087 4.4371937e-09 2.9597223e-09 4.5621361e-09 5.7897226e-09 -410.33087 0 Loop time of 0.639621 on 1 procs for 879 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32602928 -410.330867158 -410.330867158 Force two-norm initial, final = 0.835546 7.00772e-12 Force max component initial, final = 0.788929 4.9558e-12 Final line search alpha, max atom move = 1 4.9558e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50782 | 0.50782 | 0.50782 | 0.0 | 79.39 Neigh | 0.03249 | 0.03249 | 0.03249 | 0.0 | 5.08 Comm | 0.027703 | 0.027703 | 0.027703 | 0.0 | 4.33 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.15 Other | | 0.0705 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538141 -410.40966 -410.40966 -197.43374 7.9022065 146.44963 -746.65306 -410.40966 0 1538200 -410.41302 -410.41302 12.368402 -20.11013 13.683407 43.53193 -410.41302 0 1538300 -410.41313 -410.41313 0.27431796 0.77125134 0.74094544 -0.68924289 -410.41313 0 1538400 -410.41313 -410.41313 0.079586214 0.27486733 -3.5012237 3.465115 -410.41313 0 1538500 -410.41313 -410.41313 -0.0087082102 -0.0351256 0.0061605717 0.0028403978 -410.41313 0 1538600 -410.41313 -410.41313 -0.0015239656 -0.0002795379 -0.0021625932 -0.0021297657 -410.41313 0 1538700 -410.41313 -410.41313 2.3081515e-05 4.8889803e-05 -2.2852825e-05 4.3207567e-05 -410.41313 0 1538800 -410.41313 -410.41313 1.5262628e-07 2.1267514e-07 4.5988558e-06 -4.3536521e-06 -410.41313 0 1538900 -410.41313 -410.41313 4.8214319e-09 3.8363359e-10 3.7455481e-09 1.0335114e-08 -410.41313 0 1538989 -410.41313 -410.41313 1.6686773e-09 1.910048e-09 1.472211e-09 1.6237728e-09 -410.41313 0 Loop time of 0.538212 on 1 procs for 848 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409656698 -410.413128671 -410.413128671 Force two-norm initial, final = 0.688725 3.32066e-12 Force max component initial, final = 0.638822 1.63368e-12 Final line search alpha, max atom move = 1 1.63368e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43717 | 0.43717 | 0.43717 | 0.0 | 81.23 Neigh | 0.024492 | 0.024492 | 0.024492 | 0.0 | 4.55 Comm | 0.018935 | 0.018935 | 0.018935 | 0.0 | 3.52 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.15 Other | | 0.05669 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538989 -410.47412 -410.47412 -136.44386 -73.31281 197.7281 -533.74688 -410.47412 0 1539000 -410.47563 -410.47563 2.4649659 -5.1788089 -8.0477945 20.621501 -410.47563 0 1539100 -410.47593 -410.47593 -16.164804 -10.382374 -6.0107732 -32.101265 -410.47593 0 1539200 -410.47593 -410.47593 -0.42202423 -1.4873091 -0.2299144 0.45115084 -410.47593 0 1539300 -410.47593 -410.47593 -0.3926447 -0.35007909 -0.59243492 -0.23542009 -410.47593 0 1539400 -410.47593 -410.47593 0.012326611 -0.03553044 0.0071240295 0.065386244 -410.47593 0 1539500 -410.47593 -410.47593 -5.6588289e-05 0.0040224131 -0.011275063 0.0070828846 -410.47593 0 1539600 -410.47593 -410.47593 2.5998832e-05 -0.00015436792 4.0093195e-05 0.00019227122 -410.47593 0 1539700 -410.47593 -410.47593 -7.4212829e-08 -2.3422956e-07 -2.2955885e-07 2.4114992e-07 -410.47593 0 1539746 -410.47593 -410.47593 4.9905692e-08 7.7357313e-08 -1.6705318e-09 7.4030296e-08 -410.47593 0 Loop time of 0.459963 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47411768 -410.475928696 -410.475928696 Force two-norm initial, final = 0.519325 9.19845e-11 Force max component initial, final = 0.456568 6.61632e-11 Final line search alpha, max atom move = 1 6.61632e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37835 | 0.37835 | 0.37835 | 0.0 | 82.26 Neigh | 0.016288 | 0.016288 | 0.016288 | 0.0 | 3.54 Comm | 0.016286 | 0.016286 | 0.016286 | 0.0 | 3.54 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.14 Other | | 0.04826 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539746 -410.51378 -410.51378 -114.76114 -199.47535 245.01593 -389.82401 -410.51378 0 1539800 -410.5146 -410.5146 15.058028 5.1788227 25.706036 14.289225 -410.5146 0 1539900 -410.51462 -410.51462 0.74040098 1.2062315 0.92955154 0.085419916 -410.51462 0 1540000 -410.51462 -410.51462 1.5171727 1.463827 2.3691276 0.71856359 -410.51462 0 1540100 -410.51462 -410.51462 -4.2526638 0.6294688 -5.7969977 -7.5904624 -410.51462 0 1540200 -410.51463 -410.51463 -0.045029244 0.51072095 0.24089195 -0.88670063 -410.51463 0 1540300 -410.51463 -410.51463 -0.058377564 0.37024494 -0.098422817 -0.44695481 -410.51463 0 1540400 -410.51463 -410.51463 0.26578747 0.16350472 0.54369562 0.090162063 -410.51463 0 1540500 -410.51463 -410.51463 0.040609435 0.03093546 0.084207976 0.0066848686 -410.51463 0 1540600 -410.51463 -410.51463 0.0074677677 0.017936954 -0.0078366585 0.012303007 -410.51463 0 1540700 -410.51463 -410.51463 0.00055112209 0.00062297204 0.00040775079 0.00062264343 -410.51463 0 1540800 -410.51463 -410.51463 4.819106e-06 3.8714256e-06 -1.5827063e-05 2.6412955e-05 -410.51463 0 1540900 -410.51463 -410.51463 1.822482e-09 -8.4824596e-09 1.9458341e-09 1.2004072e-08 -410.51463 0 1540910 -410.51463 -410.51463 2.6277311e-09 -1.9550591e-09 -6.492334e-10 1.0487486e-08 -410.51463 0 Loop time of 1.37374 on 1 procs for 1164 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513779094 -410.514625635 -410.514625635 Force two-norm initial, final = 0.442972 1.58116e-11 Force max component initial, final = 0.333419 8.97101e-12 Final line search alpha, max atom move = 1 8.97101e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0622 | 1.0622 | 1.0622 | 0.0 | 77.32 Neigh | 0.030722 | 0.030722 | 0.030722 | 0.0 | 2.24 Comm | 0.086906 | 0.086906 | 0.086906 | 0.0 | 6.33 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.09 Other | | 0.1925 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540910 -410.52777 -410.52777 -40.804043 -276.83457 285.09754 -130.67509 -410.52777 0 1541000 -410.52793 -410.52793 -8.8177026 -8.4713205 -9.857425 -8.1243624 -410.52793 0 1541100 -410.52794 -410.52794 -0.21996245 -0.23087687 -0.18633069 -0.24267978 -410.52794 0 1541200 -410.52794 -410.52794 -0.022725522 -0.01976711 -0.024880483 -0.023528974 -410.52794 0 1541300 -410.52794 -410.52794 -0.019102923 -0.016970127 -0.017163965 -0.023174676 -410.52794 0 1541400 -410.52794 -410.52794 5.6475575e-08 -6.443435e-08 -6.7060249e-08 3.0092133e-07 -410.52794 0 1541500 -410.52794 -410.52794 -6.3829498e-09 -2.5434797e-08 1.7684282e-08 -1.1398335e-08 -410.52794 0 1541576 -410.52794 -410.52794 -6.9515568e-10 1.9448965e-09 3.5485614e-09 -7.5789249e-09 -410.52794 0 Loop time of 0.44805 on 1 procs for 666 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.527765365 -410.527935143 -410.527935143 Force two-norm initial, final = 0.36013 7.95854e-12 Force max component initial, final = 0.243824 6.48194e-12 Final line search alpha, max atom move = 1 6.48194e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35603 | 0.35603 | 0.35603 | 0.0 | 79.46 Neigh | 0.0078418 | 0.0078418 | 0.0078418 | 0.0 | 1.75 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 5.92 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.14 Other | | 0.05691 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541576 -410.51813 -410.51813 27.576271 -333.38306 310.36157 105.7503 -410.51813 0 1541600 -410.51828 -410.51828 -0.89511364 -0.62467235 0.64677931 -2.7074479 -410.51828 0 1541700 -410.51828 -410.51828 -0.87336209 -2.5156174 -1.0326493 0.92818037 -410.51828 0 1541800 -410.51828 -410.51828 -0.050216731 0.022588518 -0.11114254 -0.06209617 -410.51828 0 1541900 -410.51828 -410.51828 -0.0024453149 0.003187919 -0.0039109402 -0.0066129235 -410.51828 0 1541955 -410.51828 -410.51828 0.00058473394 0.00051856783 0.00069713458 0.00053849942 -410.51828 0 Loop time of 0.492935 on 1 procs for 379 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518129551 -410.518283191 -410.518283191 Force two-norm initial, final = 0.401386 2.16026e-06 Force max component initial, final = 0.28511 5.9605e-07 Final line search alpha, max atom move = 1 5.9605e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39363 | 0.39363 | 0.39363 | 0.0 | 79.86 Neigh | 0.0034521 | 0.0034521 | 0.0034521 | 0.0 | 0.70 Comm | 0.036707 | 0.036707 | 0.036707 | 0.0 | 7.45 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.07 Other | | 0.05874 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541955 -410.49028 -410.49028 82.337615 -362.63568 317.34204 292.30649 -410.49028 0 1542000 -410.49077 -410.49077 -25.558054 -46.044071 4.5796276 -35.209719 -410.49077 0 1542100 -410.4908 -410.4908 -0.1827731 -0.059928832 -0.24205312 -0.24633735 -410.4908 0 1542200 -410.4908 -410.4908 -0.23313222 -0.51364116 0.42014088 -0.60589638 -410.4908 0 1542300 -410.4908 -410.4908 -0.26097086 0.16790912 -0.15140028 -0.79942142 -410.4908 0 1542400 -410.4908 -410.4908 -0.00014377353 -0.00089519647 0.00049199807 -2.8122196e-05 -410.4908 0 1542500 -410.4908 -410.4908 4.0438381e-07 -1.0614174e-05 9.1639644e-06 2.6633607e-06 -410.4908 0 1542508 -410.4908 -410.4908 5.1037362e-08 -4.5896436e-07 -7.7375853e-07 1.385835e-06 -410.4908 0 Loop time of 0.624674 on 1 procs for 553 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490275748 -410.490798747 -410.490798747 Force two-norm initial, final = 0.489071 2.40852e-09 Force max component initial, final = 0.310133 1.18509e-09 Final line search alpha, max atom move = 1 1.18509e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47162 | 0.47162 | 0.47162 | 0.0 | 75.50 Neigh | 0.052526 | 0.052526 | 0.052526 | 0.0 | 8.41 Comm | 0.026616 | 0.026616 | 0.026616 | 0.0 | 4.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.0732 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542508 -410.52479 -410.52479 -102.11481 -12.626554 58.112228 -351.83011 -410.52479 0 1542600 -410.52543 -410.52543 3.0580972 3.6190233 1.0322364 4.5230319 -410.52543 0 1542700 -410.52543 -410.52543 3.2896868 5.0574678 -4.5180803 9.3296729 -410.52543 0 1542800 -410.52544 -410.52544 1.3877036 2.4818844 0.52109103 1.1601353 -410.52544 0 1542900 -410.52544 -410.52544 0.51182149 0.35319666 0.89901568 0.28325212 -410.52544 0 1543000 -410.52544 -410.52544 0.84949827 -0.14402676 1.786942 0.90557962 -410.52544 0 1543100 -410.52544 -410.52544 0.35097234 -0.061779566 0.59895344 0.51574314 -410.52544 0 1543200 -410.52544 -410.52544 0.44966786 -0.009968111 0.96066839 0.39830331 -410.52544 0 1543300 -410.52544 -410.52544 0.079471627 0.11037147 0.050211696 0.077831715 -410.52544 0 1543400 -410.52544 -410.52544 6.1843975e-05 -1.6875383e-05 -8.0862624e-05 0.00028326993 -410.52544 0 1543500 -410.52544 -410.52544 -1.7046377e-06 -1.6664218e-06 -3.4116045e-06 -3.5886746e-08 -410.52544 0 1543600 -410.52544 -410.52544 5.7964027e-09 3.0316929e-08 1.0087326e-07 -1.1380098e-07 -410.52544 0 1543630 -410.52544 -410.52544 -2.3723803e-08 -2.8420211e-08 -1.513244e-08 -2.7618758e-08 -410.52544 0 Loop time of 0.915712 on 1 procs for 1122 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524788603 -410.52543784 -410.52543784 Force two-norm initial, final = 0.320492 5.72859e-11 Force max component initial, final = 0.300911 2.43048e-11 Final line search alpha, max atom move = 1 2.43048e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77004 | 0.77004 | 0.77004 | 0.0 | 84.09 Neigh | 0.0248 | 0.0248 | 0.0248 | 0.0 | 2.71 Comm | 0.028454 | 0.028454 | 0.028454 | 0.0 | 3.11 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.13 Other | | 0.09097 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543630 -410.4901 -410.4901 105.48812 -376.68071 329.88501 363.26005 -410.4901 0 1543700 -410.49083 -410.49083 -5.5452094 -11.938522 2.8788456 -7.5759514 -410.49083 0 1543800 -410.49084 -410.49084 -1.5441835 -1.4294641 1.0159111 -4.2189974 -410.49084 0 1543900 -410.49084 -410.49084 0.031394166 0.045661382 0.053452181 -0.0049310652 -410.49084 0 1544000 -410.49084 -410.49084 -0.0034985578 -0.018683672 0.013498517 -0.0053105188 -410.49084 0 1544100 -410.49084 -410.49084 4.4457394e-08 -1.5502803e-07 1.080739e-07 1.8032631e-07 -410.49084 0 1544112 -410.49084 -410.49084 -1.4769626e-07 -9.5652803e-08 -1.8137218e-07 -1.660638e-07 -410.49084 0 Loop time of 0.618262 on 1 procs for 482 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490097883 -410.490843677 -410.490843677 Force two-norm initial, final = 0.538723 2.27302e-10 Force max component initial, final = 0.32214 1.55087e-10 Final line search alpha, max atom move = 1 1.55087e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48602 | 0.48602 | 0.48602 | 0.0 | 78.61 Neigh | 0.017214 | 0.017214 | 0.017214 | 0.0 | 2.78 Comm | 0.060016 | 0.060016 | 0.060016 | 0.0 | 9.71 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.05438 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544112 -410.44903 -410.44903 126.41601 -352.27007 301.65423 429.86385 -410.44903 0 1544200 -410.44999 -410.44999 -5.6280213 -7.58062 -31.982035 22.678591 -410.44999 0 1544300 -410.45 -410.45 1.2698971 3.0827058 -0.32086622 1.0478519 -410.45 0 1544400 -410.45 -410.45 0.19270511 0.5208932 -0.10154619 0.15876832 -410.45 0 1544500 -410.45 -410.45 0.046963537 -0.097915034 0.25231039 -0.013504742 -410.45 0 1544569 -410.45 -410.45 -0.00047902662 0.0086220122 -0.0069531134 -0.0031059787 -410.45 0 Loop time of 0.648731 on 1 procs for 457 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44902506 -410.449996 -410.449996 Force two-norm initial, final = 0.553809 1.05116e-05 Force max component initial, final = 0.367651 7.37712e-06 Final line search alpha, max atom move = 1 7.37712e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53973 | 0.53973 | 0.53973 | 0.0 | 83.20 Neigh | 0.016804 | 0.016804 | 0.016804 | 0.0 | 2.59 Comm | 0.011819 | 0.011819 | 0.011819 | 0.0 | 1.82 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.012687 | 0.012687 | 0.012687 | 0.0 | 1.96 Other | | 0.06761 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544569 -410.40775 -410.40775 77.994409 -314.06739 225.34847 322.70215 -410.40775 0 1544600 -410.40849 -410.40849 10.247603 5.0777515 18.132836 7.5322219 -410.40849 0 1544700 -410.40855 -410.40855 1.1948134 6.5318129 -3.3958884 0.44851558 -410.40855 0 1544800 -410.40855 -410.40855 -0.057623445 0.021432016 0.0069583419 -0.20126069 -410.40855 0 1544900 -410.40855 -410.40855 -0.19912859 -0.14389283 -0.036542568 -0.41695038 -410.40855 0 1545000 -410.40855 -410.40855 0.0067305186 0.0085767039 0.018753719 -0.0071388665 -410.40855 0 1545100 -410.40855 -410.40855 0.00038355266 0.00090997947 0.00013654789 0.00010413061 -410.40855 0 1545200 -410.40855 -410.40855 4.4360012e-06 5.402426e-06 1.1379632e-05 -3.4740543e-06 -410.40855 0 1545300 -410.40855 -410.40855 1.9076112e-06 3.6463053e-06 1.2754117e-07 1.9489872e-06 -410.40855 0 1545400 -410.40855 -410.40855 -1.1018411e-08 -9.2244839e-09 -9.5009311e-09 -1.4329818e-08 -410.40855 0 1545498 -410.40855 -410.40855 2.7483032e-09 1.611734e-09 6.3151895e-09 3.1798608e-10 -410.40855 0 Loop time of 0.941315 on 1 procs for 929 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407745648 -410.408548555 -410.408548555 Force two-norm initial, final = 0.44519 5.73648e-12 Force max component initial, final = 0.276025 5.4015e-12 Final line search alpha, max atom move = 1 5.4015e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79942 | 0.79942 | 0.79942 | 0.0 | 84.93 Neigh | 0.021784 | 0.021784 | 0.021784 | 0.0 | 2.31 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 2.34 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.10 Other | | 0.09697 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545498 -410.3706 -410.3706 47.277028 -255.67509 161.97163 235.53454 -410.3706 0 1545500 -410.37066 -410.37066 39.328521 69.281812 54.779429 -6.0756787 -410.37066 0 1545600 -410.3712 -410.3712 -5.3752533 -8.4508563 -2.0717583 -5.6031454 -410.3712 0 1545700 -410.37121 -410.37121 0.15691539 0.61341027 -0.69835376 0.55568965 -410.37121 0 1545800 -410.37121 -410.37121 0.091247382 0.15981219 0.077241222 0.036688734 -410.37121 0 1545900 -410.37121 -410.37121 0.20951771 0.17030035 0.2576422 0.20061057 -410.37121 0 1546000 -410.37121 -410.37121 7.0937043e-05 -0.00052688956 -0.00027338713 0.0010130878 -410.37121 0 1546100 -410.37121 -410.37121 5.94697e-06 1.8009358e-05 1.5231557e-05 -1.5400005e-05 -410.37121 0 1546193 -410.37121 -410.37121 -2.9016576e-06 -3.1507603e-06 -2.926707e-06 -2.6275055e-06 -410.37121 0 Loop time of 0.536295 on 1 procs for 695 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370600274 -410.371206984 -410.371206984 Force two-norm initial, final = 0.341971 4.37129e-09 Force max component initial, final = 0.218715 2.69596e-09 Final line search alpha, max atom move = 1 2.69596e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45218 | 0.45218 | 0.45218 | 0.0 | 84.32 Neigh | 0.011181 | 0.011181 | 0.011181 | 0.0 | 2.08 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 3.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.14 Other | | 0.05493 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546193 -410.34121 -410.34121 80.898489 -116.99074 132.35946 227.32675 -410.34121 0 1546200 -410.34152 -410.34152 -33.848224 -49.829182 -26.952677 -24.762812 -410.34152 0 1546300 -410.3416 -410.3416 0.64861691 -0.12446884 5.389525 -3.3192055 -410.3416 0 1546400 -410.3416 -410.3416 -0.16057032 0.003733389 -0.32178102 -0.16366333 -410.3416 0 1546500 -410.3416 -410.3416 -0.11700668 -0.087278964 -0.20490257 -0.058838526 -410.3416 0 1546600 -410.3416 -410.3416 0.13656282 0.34501092 -0.2443866 0.30906413 -410.3416 0 1546700 -410.3416 -410.3416 0.070074004 0.18561462 -0.0075459302 0.032153326 -410.3416 0 1546734 -410.3416 -410.3416 0.085148994 0.03991607 0.16193206 0.053598852 -410.3416 0 Loop time of 0.604345 on 1 procs for 541 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341211076 -410.341603381 -410.341603381 Force two-norm initial, final = 0.259736 0.000151437 Force max component initial, final = 0.194476 0.000138535 Final line search alpha, max atom move = 1 0.000138535 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46755 | 0.46755 | 0.46755 | 0.0 | 77.36 Neigh | 0.012836 | 0.012836 | 0.012836 | 0.0 | 2.12 Comm | 0.046323 | 0.046323 | 0.046323 | 0.0 | 7.67 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.07693 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546734 -410.32241 -410.32241 90.509624 -63.838284 104.0869 231.28025 -410.32241 0 1546800 -410.32265 -410.32265 0.5047435 -2.0976286 0.94573571 2.6661234 -410.32265 0 1546900 -410.32265 -410.32265 -0.90881552 -1.2490321 -2.0991546 0.62174017 -410.32265 0 1547000 -410.32265 -410.32265 -0.17080985 -0.29103698 -0.073866444 -0.14752612 -410.32265 0 1547100 -410.32265 -410.32265 -0.014944235 0.32016906 -0.30004511 -0.064956649 -410.32265 0 1547200 -410.32265 -410.32265 0.00030232535 0.0017791019 -0.0023057039 0.001433578 -410.32265 0 1547300 -410.32265 -410.32265 2.9978995e-06 9.3670036e-07 1.5365446e-05 -7.308448e-06 -410.32265 0 1547400 -410.32265 -410.32265 -9.0419917e-08 -9.5760106e-08 -6.9163459e-08 -1.0633619e-07 -410.32265 0 1547500 -410.32265 -410.32265 -1.3398361e-09 -4.4954014e-09 1.0154564e-09 -5.3956332e-10 -410.32265 0 1547600 -410.32265 -410.32265 4.3282037e-10 5.4643235e-10 8.6031528e-10 -1.0828653e-10 -410.32265 0 1547605 -410.32265 -410.32265 6.4189724e-10 1.5939955e-09 1.6458092e-09 -1.3141131e-09 -410.32265 0 Loop time of 0.799323 on 1 procs for 871 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322412566 -410.32265239 -410.32265239 Force two-norm initial, final = 0.23145 2.49943e-12 Force max component initial, final = 0.197873 1.40814e-12 Final line search alpha, max atom move = 1 1.40814e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6925 | 0.6925 | 0.6925 | 0.0 | 86.64 Neigh | 0.01367 | 0.01367 | 0.01367 | 0.0 | 1.71 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 2.72 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.11 Other | | 0.0703 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547605 -410.31492 -410.31492 46.694685 5.2142481 39.586625 95.283183 -410.31492 0 1547700 -410.31497 -410.31497 0.50350471 0.67218363 1.2216142 -0.38328369 -410.31497 0 1547800 -410.31497 -410.31497 0.23329466 -0.0080448858 0.46464338 0.24328548 -410.31497 0 1547900 -410.31497 -410.31497 0.20117835 0.099559565 0.42213215 0.081843331 -410.31497 0 1548000 -410.31497 -410.31497 0.010332786 -0.044235983 -0.0088304726 0.084064814 -410.31497 0 1548100 -410.31497 -410.31497 0.0021151457 -0.00090677079 0.025100203 -0.017847995 -410.31497 0 1548200 -410.31497 -410.31497 0.00033825866 0.00013075345 0.00035780141 0.00052622113 -410.31497 0 1548225 -410.31497 -410.31497 -3.8036721e-05 -6.7909001e-06 -1.5039835e-05 -9.2279427e-05 -410.31497 0 Loop time of 0.584502 on 1 procs for 620 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314915842 -410.314966211 -410.314966211 Force two-norm initial, final = 0.0925828 3.57301e-07 Force max component initial, final = 0.0815257 9.73267e-08 Final line search alpha, max atom move = 1 9.73267e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51071 | 0.51071 | 0.51071 | 0.0 | 87.38 Neigh | 0.007453 | 0.007453 | 0.007453 | 0.0 | 1.28 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 2.62 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.12 Other | | 0.05021 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548225 -410.31784 -410.31784 -32.999408 -25.261586 -24.796836 -48.939804 -410.31784 0 1548300 -410.31787 -410.31787 -3.3025019 -2.0995247 -2.1092882 -5.6986928 -410.31787 0 1548400 -410.31787 -410.31787 -0.71652122 -1.0750521 0.31989561 -1.3944072 -410.31787 0 1548500 -410.31787 -410.31787 -0.030292086 -0.46718541 0.0037117278 0.37259743 -410.31787 0 1548600 -410.31787 -410.31787 0.13245764 0.2347038 0.26414249 -0.10147338 -410.31787 0 1548700 -410.31787 -410.31787 -0.00032920294 3.8313533e-05 -1.0687278e-05 -0.0010152351 -410.31787 0 1548800 -410.31787 -410.31787 -2.852287e-07 2.3501259e-06 7.1912141e-06 -1.0397026e-05 -410.31787 0 1548900 -410.31787 -410.31787 -1.3961811e-08 -7.7752153e-09 -3.8845503e-08 4.7352866e-09 -410.31787 0 1548944 -410.31787 -410.31787 -3.4763586e-09 -2.6773746e-09 -3.417786e-09 -4.3339151e-09 -410.31787 0 Loop time of 0.809594 on 1 procs for 719 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317842519 -410.317869282 -410.317869282 Force two-norm initial, final = 0.0557934 7.95362e-12 Force max component initial, final = 0.0418752 3.70826e-12 Final line search alpha, max atom move = 1 3.70826e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71272 | 0.71272 | 0.71272 | 0.0 | 88.03 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 2.27 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 1.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.08 Other | | 0.06204 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548944 -410.33195 -410.33195 -60.796176 59.58419 -80.972583 -161.00014 -410.33195 0 1549000 -410.3321 -410.3321 -0.24176122 0.28538525 -1.1376804 0.12701148 -410.3321 0 1549100 -410.3321 -410.3321 0.0070004879 0.038719925 0.016508605 -0.034227067 -410.3321 0 1549200 -410.3321 -410.3321 -0.0022459892 -0.0019534126 -0.0024203792 -0.0023641758 -410.3321 0 1549300 -410.3321 -410.3321 -1.648143e-05 -1.7879888e-05 -1.5547695e-05 -1.6016707e-05 -410.3321 0 1549400 -410.3321 -410.3321 -1.5992305e-08 -9.3481493e-09 -2.3825308e-08 -1.4803458e-08 -410.3321 0 1549500 -410.3321 -410.3321 -1.2615369e-09 4.7445153e-10 5.4398791e-10 -4.8030503e-09 -410.3321 0 1549600 -410.3321 -410.3321 1.0724341e-09 1.6672996e-09 1.187982e-09 3.6202061e-10 -410.3321 0 Loop time of 0.574899 on 1 procs for 656 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331952295 -410.332097456 -410.332097456 Force two-norm initial, final = 0.169331 2.04005e-12 Force max component initial, final = 0.137756 1.42644e-12 Final line search alpha, max atom move = 1 1.42644e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49238 | 0.49238 | 0.49238 | 0.0 | 85.65 Neigh | 0.0083239 | 0.0083239 | 0.0083239 | 0.0 | 1.45 Comm | 0.014695 | 0.014695 | 0.014695 | 0.0 | 2.56 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.11 Other | | 0.05876 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549600 -410.35635 -410.35635 -117.68245 71.328065 -146.02079 -278.35463 -410.35635 0 1549700 -410.35677 -410.35677 -0.04202452 1.10331 -0.092861089 -1.1365225 -410.35677 0 1549800 -410.35677 -410.35677 0.020104555 -0.33580313 -0.53363266 0.92974945 -410.35677 0 1549900 -410.35677 -410.35677 -0.13653157 0.11688796 0.01787427 -0.54435693 -410.35677 0 1550000 -410.35677 -410.35677 2.1629504e-05 0.0072917638 -0.0057180411 -0.0015088342 -410.35677 0 1550100 -410.35677 -410.35677 2.7959615e-06 2.0904465e-06 2.5992336e-06 3.6982043e-06 -410.35677 0 1550200 -410.35677 -410.35677 -5.4690348e-10 1.671763e-09 -7.1590095e-10 -2.5965725e-09 -410.35677 0 1550272 -410.35677 -410.35677 -5.8175617e-09 -6.9772603e-09 -5.8408252e-09 -4.6345997e-09 -410.35677 0 Loop time of 0.859799 on 1 procs for 672 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3563499 -410.356773438 -410.356773438 Force two-norm initial, final = 0.28749 9.18099e-12 Force max component initial, final = 0.238155 5.96862e-12 Final line search alpha, max atom move = 1 5.96862e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67551 | 0.67551 | 0.67551 | 0.0 | 78.57 Neigh | 0.03304 | 0.03304 | 0.03304 | 0.0 | 3.84 Comm | 0.033107 | 0.033107 | 0.033107 | 0.0 | 3.85 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.08 Other | | 0.1173 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550272 -410.38916 -410.38916 -98.938812 225.02145 -187.59624 -334.24165 -410.38916 0 1550300 -410.38974 -410.38974 -19.285061 -24.369316 -21.753914 -11.731952 -410.38974 0 1550400 -410.38979 -410.38979 0.63064604 1.7649292 0.39672619 -0.26971729 -410.38979 0 1550500 -410.38979 -410.38979 -0.44530616 -0.25673731 -0.6989184 -0.38026278 -410.38979 0 1550600 -410.38979 -410.38979 -0.0047634527 -0.0060835325 -0.0022801215 -0.0059267041 -410.38979 0 1550700 -410.38979 -410.38979 1.7701866e-07 1.4813564e-07 1.676798e-07 2.1524055e-07 -410.38979 0 1550800 -410.38979 -410.38979 2.1832767e-08 1.8580159e-08 1.994042e-08 2.6977723e-08 -410.38979 0 1550900 -410.38979 -410.38979 -3.4893024e-09 -7.1966221e-09 -3.9311245e-09 6.5983941e-10 -410.38979 0 1550991 -410.38979 -410.38979 2.488473e-09 8.7132822e-10 1.1309227e-09 5.4631682e-09 -410.38979 0 Loop time of 0.529833 on 1 procs for 719 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389156217 -410.389786861 -410.389786861 Force two-norm initial, final = 0.392507 5.09977e-12 Force max component initial, final = 0.285944 4.67414e-12 Final line search alpha, max atom move = 1 4.67414e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43716 | 0.43716 | 0.43716 | 0.0 | 82.51 Neigh | 0.015017 | 0.015017 | 0.015017 | 0.0 | 2.83 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 3.45 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.15 Other | | 0.05845 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550991 -410.42639 -410.42639 -110.10802 283.92954 -235.08912 -379.16448 -410.42639 0 1551000 -410.42701 -410.42701 80.115451 113.00036 54.257487 73.088506 -410.42701 0 1551100 -410.42722 -410.42722 -2.1999348 1.7449634 -2.7333871 -5.6113809 -410.42722 0 1551200 -410.42722 -410.42722 -0.31942523 -0.28239815 -0.22160888 -0.45426865 -410.42722 0 1551300 -410.42722 -410.42722 -0.13304483 -0.10888994 -0.13915233 -0.15109221 -410.42722 0 1551365 -410.42722 -410.42722 -0.0073214719 -0.014793748 0.045976254 -0.053146922 -410.42722 0 Loop time of 0.285853 on 1 procs for 374 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42639159 -410.427222549 -410.427222549 Force two-norm initial, final = 0.465748 6.93215e-05 Force max component initial, final = 0.324349 4.54682e-05 Final line search alpha, max atom move = 1 4.54682e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2345 | 0.2345 | 0.2345 | 0.0 | 82.03 Neigh | 0.00932 | 0.00932 | 0.00932 | 0.0 | 3.26 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 3.50 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.13 Other | | 0.03155 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551365 -410.46398 -410.46398 -141.02516 307.12321 -280.21794 -449.98075 -410.46398 0 1551400 -410.46502 -410.46502 4.5096853 21.701092 -5.5937258 -2.57831 -410.46502 0 1551500 -410.46509 -410.46509 -4.2639284 -1.0274745 -4.3491233 -7.4151875 -410.46509 0 1551600 -410.46509 -410.46509 -0.24050887 -0.098269022 0.0048155631 -0.62807316 -410.46509 0 1551700 -410.46509 -410.46509 -0.42224994 -0.80114442 -0.50067244 0.035067051 -410.46509 0 1551800 -410.46509 -410.46509 0.045435364 -0.075767745 0.14464317 0.067430668 -410.46509 0 1551900 -410.46509 -410.46509 0.010750414 -0.0079994858 0.0073355359 0.032915191 -410.46509 0 1552000 -410.46509 -410.46509 0.045376004 0.024532281 0.062684718 0.048911013 -410.46509 0 1552064 -410.46509 -410.46509 0.0013255293 -0.0072806324 -0.0024522094 0.01370943 -410.46509 0 Loop time of 0.66719 on 1 procs for 699 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463977878 -410.46508761 -410.46508761 Force two-norm initial, final = 0.537076 1.37206e-05 Force max component initial, final = 0.384894 1.17278e-05 Final line search alpha, max atom move = 1 1.17278e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56155 | 0.56155 | 0.56155 | 0.0 | 84.17 Neigh | 0.019654 | 0.019654 | 0.019654 | 0.0 | 2.95 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 2.68 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.12 Other | | 0.06715 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552064 -410.49792 -410.49792 -96.105235 358.76267 -308.33519 -338.74318 -410.49792 0 1552100 -410.4988 -410.4988 -13.133253 -13.897221 -4.1971432 -21.305395 -410.4988 0 1552200 -410.49885 -410.49885 -2.6519312 -7.4596675 -2.8316279 2.3355018 -410.49885 0 1552300 -410.49886 -410.49886 -0.54667586 -1.1844575 -0.019238882 -0.43633122 -410.49886 0 1552400 -410.49886 -410.49886 -0.1315312 -0.26916583 -0.051982658 -0.073445124 -410.49886 0 1552500 -410.49886 -410.49886 -0.0070784916 0.016888705 -0.024751805 -0.013372374 -410.49886 0 1552579 -410.49886 -410.49886 0.0016438648 0.0019419486 0.0012201778 0.0017694679 -410.49886 0 Loop time of 0.612221 on 1 procs for 515 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497917812 -410.4988637 -410.4988637 Force two-norm initial, final = 0.507633 2.48555e-06 Force max component initial, final = 0.306833 1.66014e-06 Final line search alpha, max atom move = 1 1.66014e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48669 | 0.48669 | 0.48669 | 0.0 | 79.50 Neigh | 0.023394 | 0.023394 | 0.023394 | 0.0 | 3.82 Comm | 0.029897 | 0.029897 | 0.029897 | 0.0 | 4.88 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.07161 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552579 -410.52238 -410.52238 -20.313823 394.85809 -316.10012 -139.69944 -410.52238 0 1552600 -410.52271 -410.52271 23.006239 47.762143 -5.3954178 26.65199 -410.52271 0 1552700 -410.52272 -410.52272 4.5665016 7.7378058 1.7068691 4.2548301 -410.52272 0 1552800 -410.52272 -410.52272 -0.6099769 1.2738987 -1.2362757 -1.8675537 -410.52272 0 1552900 -410.52272 -410.52272 0.25722492 -0.37027963 0.33026635 0.81168804 -410.52272 0 1553000 -410.52272 -410.52272 0.038306195 0.044274111 0.027336056 0.043308419 -410.52272 0 1553100 -410.52272 -410.52272 0.00069533215 0.0007312696 0.00080551689 0.00054920994 -410.52272 0 1553200 -410.52272 -410.52272 0.00014678365 0.00026098051 0.00011553075 6.3839681e-05 -410.52272 0 1553215 -410.52272 -410.52272 -1.9248543e-06 -1.6789728e-05 1.8194032e-05 -7.1788678e-06 -410.52272 0 Loop time of 0.441362 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.522379763 -410.522724591 -410.522724591 Force two-norm initial, final = 0.453644 2.20909e-08 Force max component initial, final = 0.337666 1.55628e-08 Final line search alpha, max atom move = 1 1.55628e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37049 | 0.37049 | 0.37049 | 0.0 | 83.94 Neigh | 0.007045 | 0.007045 | 0.007045 | 0.0 | 1.60 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 3.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.14 Other | | 0.04819 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553215 -410.53023 -410.53023 -22.579389 344.87431 -330.3298 -82.28268 -410.53023 0 1553300 -410.53038 -410.53038 1.3454765 1.2247293 1.408942 1.4027581 -410.53038 0 1553400 -410.53038 -410.53038 -0.069331128 0.18581316 -0.062471511 -0.33133503 -410.53038 0 1553500 -410.53038 -410.53038 -0.6713613 -0.51290415 -1.3088817 -0.19229809 -410.53038 0 1553600 -410.53038 -410.53038 -0.17797473 0.11731577 -0.29492436 -0.35631558 -410.53038 0 1553700 -410.53038 -410.53038 0.0020061983 0.0026230617 0.0016278681 0.001767665 -410.53038 0 1553746 -410.53038 -410.53038 0.00012188355 0.0027879067 -7.2901551e-05 -0.0023493545 -410.53038 0 Loop time of 0.701441 on 1 procs for 531 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530230372 -410.530381983 -410.530381983 Force two-norm initial, final = 0.415229 3.26767e-06 Force max component initial, final = 0.294917 2.38329e-06 Final line search alpha, max atom move = 1 2.38329e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57756 | 0.57756 | 0.57756 | 0.0 | 82.34 Neigh | 0.010221 | 0.010221 | 0.010221 | 0.0 | 1.46 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 1.93 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.08 Other | | 0.09946 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553746 -410.51613 -410.51613 41.899644 304.59482 -321.05664 142.16076 -410.51613 0 1553800 -410.51645 -410.51645 0.10587725 4.6545848 5.4553328 -9.7922858 -410.51645 0 1553900 -410.51646 -410.51646 -3.0004013 -0.43969941 -2.7551933 -5.8063113 -410.51646 0 1554000 -410.51646 -410.51646 -1.5747938 -2.1294913 -2.7719293 0.17703907 -410.51646 0 1554100 -410.51647 -410.51647 -6.8767549 -8.8973018 -6.3802378 -5.3527251 -410.51647 0 1554200 -410.51647 -410.51647 2.4297057 1.8300632 3.1863237 2.2727304 -410.51647 0 1554300 -410.51647 -410.51647 0.76347451 0.40060789 0.63799878 1.2518169 -410.51647 0 1554400 -410.51647 -410.51647 0.86425742 1.3985849 0.70719537 0.48699197 -410.51647 0 1554500 -410.51647 -410.51647 1.4662939 -0.068567357 3.9367147 0.53073423 -410.51647 0 1554600 -410.51647 -410.51647 0.0037150981 -0.016046022 0.025028058 0.0021632577 -410.51647 0 1554700 -410.51647 -410.51647 8.3486077e-05 -0.00019584571 -0.00040030301 0.00084660695 -410.51647 0 1554800 -410.51647 -410.51647 -2.631261e-07 8.6208041e-07 -5.0444733e-06 3.3930146e-06 -410.51647 0 1554900 -410.51647 -410.51647 -1.4965572e-08 -1.0233621e-08 -5.0143666e-08 1.5480572e-08 -410.51647 0 1555000 -410.51647 -410.51647 -3.7230478e-09 -4.2157051e-09 -5.031847e-09 -1.9215913e-09 -410.51647 0 1555056 -410.51647 -410.51647 3.1673161e-09 -5.8934202e-10 9.0303676e-10 9.1882536e-09 -410.51647 0 Loop time of 1.87708 on 1 procs for 1310 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.516127577 -410.51647425 -410.51647425 Force two-norm initial, final = 0.401537 8.0697e-12 Force max component initial, final = 0.274545 7.85683e-12 Final line search alpha, max atom move = 1 7.85683e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6562 | 1.6562 | 1.6562 | 0.0 | 88.23 Neigh | 0.010554 | 0.010554 | 0.010554 | 0.0 | 0.56 Comm | 0.047292 | 0.047292 | 0.047292 | 0.0 | 2.52 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.07 Other | | 0.1614 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555056 -410.47716 -410.47716 129.94084 237.88192 -281.36468 433.30527 -410.47716 0 1555100 -410.47822 -410.47822 -9.4458754 -10.786447 -15.347065 -2.2041139 -410.47822 0 1555200 -410.47827 -410.47827 -0.17790332 -0.33902772 -0.01206177 -0.18262047 -410.47827 0 1555300 -410.47827 -410.47827 -0.08449921 0.25015071 -0.31694203 -0.18670632 -410.47827 0 1555400 -410.47827 -410.47827 0.0053409358 -0.0018524323 0.0045449175 0.013330322 -410.47827 0 1555500 -410.47827 -410.47827 -1.0634776e-06 -9.5836831e-07 -1.5399444e-06 -6.9211992e-07 -410.47827 0 1555600 -410.47827 -410.47827 -6.1706681e-08 -1.9206254e-08 -8.5987674e-08 -7.9926115e-08 -410.47827 0 1555700 -410.47827 -410.47827 1.4070298e-09 3.7935335e-09 -2.7558497e-09 3.1834054e-09 -410.47827 0 1555702 -410.47827 -410.47827 -1.8798882e-08 -2.0696486e-08 -7.9694198e-09 -2.7730741e-08 -410.47827 0 Loop time of 0.74843 on 1 procs for 646 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.477161544 -410.478272764 -410.478272764 Force two-norm initial, final = 0.501455 3.0667e-11 Force max component initial, final = 0.370543 2.37111e-11 Final line search alpha, max atom move = 1 2.37111e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56378 | 0.56378 | 0.56378 | 0.0 | 75.33 Neigh | 0.035168 | 0.035168 | 0.035168 | 0.0 | 4.70 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 2.36 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.1309 | | | 17.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555702 -410.41422 -410.41422 188.21544 137.90585 -237.38451 664.12499 -410.41422 0 1555800 -410.41651 -410.41651 3.1710767 10.772803 -1.1534192 -0.1061538 -410.41651 0 1555900 -410.41652 -410.41652 0.29347225 0.26831747 0.41823669 0.19386259 -410.41652 0 1556000 -410.41652 -410.41652 0.396988 0.14891864 -0.63016192 1.6722073 -410.41652 0 1556100 -410.41652 -410.41652 0.74759971 0.11643997 1.491557 0.63480218 -410.41652 0 1556200 -410.41652 -410.41652 0.35304489 0.20068003 0.5242826 0.33417205 -410.41652 0 1556300 -410.41652 -410.41652 0.13474104 0.12579456 0.16160452 0.11682405 -410.41652 0 1556400 -410.41652 -410.41652 0.078356836 0.21035111 -0.041286622 0.066006015 -410.41652 0 1556500 -410.41652 -410.41652 0.0014948823 -0.010343908 0.0029269745 0.01190158 -410.41652 0 1556600 -410.41652 -410.41652 0.00046916554 -0.00082026186 0.00072906225 0.0014986962 -410.41652 0 1556700 -410.41652 -410.41652 7.0888114e-06 3.9936584e-06 1.7795882e-05 -5.2310665e-07 -410.41652 0 1556800 -410.41652 -410.41652 6.7485282e-08 -1.3310777e-06 -1.8745444e-06 3.4080779e-06 -410.41652 0 1556900 -410.41652 -410.41652 2.032098e-08 3.2870777e-08 1.6299073e-08 1.1793091e-08 -410.41652 0 1556924 -410.41652 -410.41652 8.3418916e-09 7.5913278e-09 7.7907796e-09 9.6435672e-09 -410.41652 0 Loop time of 1.44542 on 1 procs for 1222 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414217275 -410.416524859 -410.416524859 Force two-norm initial, final = 0.644469 1.67653e-11 Force max component initial, final = 0.567996 8.24621e-12 Final line search alpha, max atom move = 1 8.24621e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 81.34 Neigh | 0.05492 | 0.05492 | 0.05492 | 0.0 | 3.80 Comm | 0.046427 | 0.046427 | 0.046427 | 0.0 | 3.21 Output | 0.015903 | 0.015903 | 0.015903 | 0.0 | 1.10 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.10 Other | | 0.1509 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556924 -410.33039 -410.33039 255.66625 45.573897 -186.5186 907.94345 -410.33039 0 1557000 -410.3344 -410.3344 8.2319753 8.158173 8.538164 7.9995887 -410.3344 0 1557100 -410.33444 -410.33444 -0.080007505 0.1796004 0.92661279 -1.3462357 -410.33444 0 1557200 -410.33444 -410.33444 -1.2119039 -1.4291547 -0.97720571 -1.2293512 -410.33444 0 1557300 -410.33444 -410.33444 -0.25580484 -0.16552722 -0.30919259 -0.29269471 -410.33444 0 1557400 -410.33444 -410.33444 -0.015355524 -0.058905235 0.025881943 -0.01304328 -410.33444 0 1557500 -410.33444 -410.33444 0.0062441677 0.034602683 -0.025170577 0.009300398 -410.33444 0 1557600 -410.33444 -410.33444 0.00010034677 1.9826041e-05 0.00099016591 -0.00070895165 -410.33444 0 1557700 -410.33444 -410.33444 4.248348e-07 6.2070264e-07 4.131739e-07 2.4062786e-07 -410.33444 0 1557800 -410.33444 -410.33444 -1.3233956e-08 -4.0490923e-09 -2.7776801e-08 -7.875975e-09 -410.33444 0 1557900 -410.33444 -410.33444 -2.4148821e-09 -8.6434992e-09 3.7639904e-09 -2.3651374e-09 -410.33444 0 1557914 -410.33444 -410.33444 4.1569562e-09 1.3018268e-09 4.136301e-09 7.0327408e-09 -410.33444 0 Loop time of 0.678114 on 1 procs for 990 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330389248 -410.334440244 -410.334440244 Force two-norm initial, final = 0.834973 7.19678e-12 Force max component initial, final = 0.776634 6.01427e-12 Final line search alpha, max atom move = 1 6.01427e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55991 | 0.55991 | 0.55991 | 0.0 | 82.57 Neigh | 0.021837 | 0.021837 | 0.021837 | 0.0 | 3.22 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 3.37 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.13 Other | | 0.07241 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557914 -410.23276 -410.23276 327.82725 -6.4423396 -115.50404 1105.4281 -410.23276 0 1558000 -410.23845 -410.23845 -4.1677255 -5.2737669 -1.2209665 -6.0084432 -410.23845 0 1558100 -410.23849 -410.23849 -0.31239331 -0.23303391 -0.21518515 -0.48896087 -410.23849 0 1558200 -410.23849 -410.23849 0.24154373 -0.1580402 0.056343895 0.8263275 -410.23849 0 1558300 -410.23849 -410.23849 0.017626925 -0.017890501 0.093859052 -0.023087777 -410.23849 0 1558400 -410.23849 -410.23849 0.20548438 0.13292532 0.2431776 0.24035022 -410.23849 0 1558500 -410.23849 -410.23849 0.0039341977 0.011225775 -0.0026109774 0.0031877951 -410.23849 0 1558600 -410.23849 -410.23849 0.002731057 0.002728507 0.0022072619 0.003257402 -410.23849 0 1558700 -410.23849 -410.23849 1.6749742e-06 -3.3649274e-07 -5.7551395e-07 5.9369292e-06 -410.23849 0 1558800 -410.23849 -410.23849 2.7681969e-09 1.3807054e-08 -1.2519467e-09 -4.2505164e-09 -410.23849 0 1558831 -410.23849 -410.23849 -9.3495566e-10 -2.0311315e-09 -4.9921377e-09 4.2184023e-09 -410.23849 0 Loop time of 1.21856 on 1 procs for 917 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.23275937 -410.238494647 -410.238494647 Force two-norm initial, final = 1.00009 6.74184e-12 Force max component initial, final = 0.945748 4.27245e-12 Final line search alpha, max atom move = 1 4.27245e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99719 | 0.99719 | 0.99719 | 0.0 | 81.83 Neigh | 0.025959 | 0.025959 | 0.025959 | 0.0 | 2.13 Comm | 0.088421 | 0.088421 | 0.088421 | 0.0 | 7.26 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.07 Other | | 0.1059 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558831 -410.12991 -410.12991 353.38238 -79.270986 -74.313218 1213.7313 -410.12991 0 1558900 -410.13648 -410.13648 7.0586774 5.5302595 20.805257 -5.159484 -410.13648 0 1559000 -410.13655 -410.13655 -2.8296988 3.5691665 -4.001597 -8.056666 -410.13655 0 1559100 -410.13655 -410.13655 -0.98711775 -0.81851796 -1.2503003 -0.89253504 -410.13655 0 1559200 -410.13655 -410.13655 -0.12416183 0.18440906 -0.098477491 -0.45841707 -410.13655 0 1559300 -410.13655 -410.13655 -0.057761561 -0.20184152 0.0022847053 0.026272135 -410.13655 0 1559400 -410.13655 -410.13655 -0.030138002 -0.014015503 -0.029580934 -0.046817568 -410.13655 0 1559500 -410.13655 -410.13655 -5.9372908e-05 -0.00022867857 8.3138079e-05 -3.2578238e-05 -410.13655 0 1559600 -410.13655 -410.13655 1.4811337e-07 5.2265182e-07 7.9472622e-07 -8.7303791e-07 -410.13655 0 1559700 -410.13655 -410.13655 4.6339477e-09 1.4734479e-08 5.0184837e-09 -5.85112e-09 -410.13655 0 1559769 -410.13655 -410.13655 -3.6278244e-09 -7.2099759e-10 -1.2036818e-08 1.8743421e-09 -410.13655 0 Loop time of 1.01975 on 1 procs for 938 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.129907801 -410.136550276 -410.136550276 Force two-norm initial, final = 1.0951 1.4541e-11 Force max component initial, final = 1.03868 1.03041e-11 Final line search alpha, max atom move = 1 1.03041e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82698 | 0.82698 | 0.82698 | 0.0 | 81.10 Neigh | 0.056803 | 0.056803 | 0.056803 | 0.0 | 5.57 Comm | 0.040621 | 0.040621 | 0.040621 | 0.0 | 3.98 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.10 Other | | 0.09413 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559769 -410.02729 -410.02729 387.90344 -156.52149 -26.169434 1346.4012 -410.02729 0 1559800 -410.03411 -410.03411 77.981879 280.21759 -209.69477 163.42281 -410.03411 0 1559900 -410.03479 -410.03479 -1.9857894 11.056309 -9.2208503 -7.7928274 -410.03479 0 1560000 -410.0348 -410.0348 1.0957792 2.4921449 2.0352529 -1.2400601 -410.0348 0 1560100 -410.0348 -410.0348 -1.4527552 -1.8729611 -0.90876372 -1.5765409 -410.0348 0 1560200 -410.0348 -410.0348 -0.050636099 -0.068252625 -0.037005554 -0.046650117 -410.0348 0 1560284 -410.0348 -410.0348 0.006248134 -0.02465482 0.030111378 0.013287844 -410.0348 0 Loop time of 0.516457 on 1 procs for 515 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027288537 -410.034798608 -410.034798608 Force two-norm initial, final = 1.21033 3.64553e-05 Force max component initial, final = 1.15256 2.57851e-05 Final line search alpha, max atom move = 1 2.57851e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41291 | 0.41291 | 0.41291 | 0.0 | 79.95 Neigh | 0.034217 | 0.034217 | 0.034217 | 0.0 | 6.63 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 2.74 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.10 Other | | 0.05453 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560284 -409.93172 -409.93172 349.01626 -144.65619 -16.339366 1208.0443 -409.93172 0 1560300 -409.93726 -409.93726 -30.085562 -95.773131 -82.841476 88.357921 -409.93726 0 1560400 -409.93803 -409.93803 0.050428131 0.14452499 2.5116392 -2.5048798 -409.93803 0 1560500 -409.93804 -409.93804 1.013914 -1.1174376 0.52456978 3.6346099 -409.93804 0 1560600 -409.93804 -409.93804 -0.33571568 -0.25552874 -0.23887786 -0.51274045 -409.93804 0 1560700 -409.93804 -409.93804 0.17323938 0.48438271 0.021049019 0.014286396 -409.93804 0 1560797 -409.93804 -409.93804 -0.0026221046 -0.0027970332 -0.0024090575 -0.002660223 -409.93804 0 Loop time of 0.391825 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93172394 -409.93803874 -409.93803874 Force two-norm initial, final = 1.09108 4.21402e-06 Force max component initial, final = 1.03451 2.39649e-06 Final line search alpha, max atom move = 1 2.39649e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30267 | 0.30267 | 0.30267 | 0.0 | 77.25 Neigh | 0.032485 | 0.032485 | 0.032485 | 0.0 | 8.29 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 3.67 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.13 Other | | 0.0417 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560797 -409.84444 -409.84444 327.65786 -150.99466 3.4301454 1130.5381 -409.84444 0 1560800 -409.84533 -409.84533 654.78625 450.0412 200.56908 1313.7485 -409.84533 0 1560900 -409.84988 -409.84988 -8.6363424 -13.947108 -3.1358802 -8.8260392 -409.84988 0 1561000 -409.84989 -409.84989 0.089689239 2.8552493 -0.068618562 -2.517563 -409.84989 0 1561100 -409.84989 -409.84989 -0.13763492 -0.13134114 -0.2115668 -0.069996828 -409.84989 0 1561200 -409.84989 -409.84989 -0.0058738212 0.056889634 -0.077926491 0.0034153938 -409.84989 0 1561300 -409.84989 -409.84989 1.2501644e-05 0.00024925866 -0.00045282699 0.00024107326 -409.84989 0 1561400 -409.84989 -409.84989 -4.1990094e-09 -1.6691113e-07 -2.8817233e-07 4.4248644e-07 -409.84989 0 1561500 -409.84989 -409.84989 -5.3585936e-10 1.1082631e-09 -6.8090862e-10 -2.0349325e-09 -409.84989 0 1561519 -409.84989 -409.84989 6.2865518e-10 -2.2506623e-10 9.4881506e-10 1.1622167e-09 -409.84989 0 Loop time of 1.02065 on 1 procs for 722 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.844437718 -409.849891541 -409.849891541 Force two-norm initial, final = 1.02175 2.20264e-12 Force max component initial, final = 0.968443 9.95435e-13 Final line search alpha, max atom move = 1 9.95435e-13 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80208 | 0.80208 | 0.80208 | 0.0 | 78.59 Neigh | 0.023047 | 0.023047 | 0.023047 | 0.0 | 2.26 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 1.86 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.08 Other | | 0.1757 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561519 -409.76736 -409.76736 294.40143 -176.18076 44.861518 1014.5235 -409.76736 0 1561600 -409.77164 -409.77164 -16.206849 -23.087322 -11.078503 -14.454722 -409.77164 0 1561700 -409.7717 -409.7717 -0.27789111 -0.29870305 -0.20595716 -0.32901311 -409.7717 0 1561800 -409.7717 -409.7717 0.75466611 1.4095955 0.60704292 0.24735988 -409.7717 0 1561900 -409.7717 -409.7717 0.024803164 -0.076542797 0.070095219 0.080857069 -409.7717 0 1562000 -409.7717 -409.7717 0.10504907 0.098515287 0.012199993 0.20443193 -409.7717 0 1562100 -409.7717 -409.7717 0.018661378 0.0075025806 -0.054971236 0.10345279 -409.7717 0 1562200 -409.7717 -409.7717 0.025487803 0.021601502 -0.0052499873 0.060111894 -409.7717 0 1562300 -409.7717 -409.7717 -3.2831694e-06 -0.00038495338 -0.00028651551 0.00066161938 -409.7717 0 1562400 -409.7717 -409.7717 -1.4565514e-06 -1.7523333e-06 -1.3723565e-06 -1.2449642e-06 -409.7717 0 1562428 -409.7717 -409.7717 8.8822246e-10 5.2835658e-09 8.8641639e-09 -1.1483062e-08 -409.7717 0 Loop time of 1.1493 on 1 procs for 909 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.767361192 -409.771699797 -409.771699797 Force two-norm initial, final = 0.922029 3.00059e-11 Force max component initial, final = 0.869335 9.83857e-12 Final line search alpha, max atom move = 1 9.83857e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95595 | 0.95595 | 0.95595 | 0.0 | 83.18 Neigh | 0.05209 | 0.05209 | 0.05209 | 0.0 | 4.53 Comm | 0.033983 | 0.033983 | 0.033983 | 0.0 | 2.96 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.08 Other | | 0.1062 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562428 -409.70214 -409.70214 256.28855 -154.1967 49.579509 873.48285 -409.70214 0 1562500 -409.70532 -409.70532 -22.961245 -11.0796 -10.210927 -47.593208 -409.70532 0 1562600 -409.70537 -409.70537 -0.54554651 1.6799227 0.97421804 -4.2907803 -409.70537 0 1562700 -409.70537 -409.70537 0.2655997 0.96405225 0.54024997 -0.70750312 -409.70537 0 1562800 -409.70537 -409.70537 0.31971487 -0.46777741 1.2004559 0.22646613 -409.70537 0 1562900 -409.70537 -409.70537 0.0027789252 -0.012384 -0.021337163 0.042057939 -409.70537 0 1563000 -409.70537 -409.70537 0.00084812107 -0.0096212308 -0.0030430268 0.015208621 -409.70537 0 1563100 -409.70537 -409.70537 0.00011890046 0.0037594979 -0.0078295341 0.0044267376 -409.70537 0 1563200 -409.70537 -409.70537 -1.0170966e-06 -9.9801353e-07 -1.1231404e-06 -9.3013574e-07 -409.70537 0 1563300 -409.70537 -409.70537 1.2014965e-08 -5.1033862e-09 9.5467735e-09 3.1601507e-08 -409.70537 0 1563400 -409.70537 -409.70537 5.5565974e-09 2.8715602e-09 1.8885096e-08 -5.086864e-09 -409.70537 0 1563452 -409.70537 -409.70537 4.0094978e-09 3.0641435e-09 -4.5437433e-10 9.4187243e-09 -409.70537 0 Loop time of 1.21193 on 1 procs for 1024 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702144151 -409.705368375 -409.705368375 Force two-norm initial, final = 0.794303 9.04311e-12 Force max component initial, final = 0.748696 8.07245e-12 Final line search alpha, max atom move = 1 8.07245e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 86.79 Neigh | 0.02166 | 0.02166 | 0.02166 | 0.0 | 1.79 Comm | 0.0403 | 0.0403 | 0.0403 | 0.0 | 3.33 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.09 Other | | 0.09685 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 61 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563452 -409.64902 -409.64902 191.70013 -133.54433 7.3892145 701.25551 -409.64902 0 1563500 -409.65104 -409.65104 66.048645 1.6323188 91.884826 104.62879 -409.65104 0 1563600 -409.65109 -409.65109 2.2379296 3.9264301 0.69143096 2.0959276 -409.65109 0 1563700 -409.65109 -409.65109 0.83118869 1.6952861 0.45156064 0.34671937 -409.65109 0 1563800 -409.65109 -409.65109 0.16355678 -0.0076226672 0.17881829 0.31947472 -409.65109 0 1563900 -409.65109 -409.65109 0.045035169 0.046216602 0.10620187 -0.017312961 -409.65109 0 1564000 -409.65109 -409.65109 -0.00024492712 -0.0083900237 -0.0015349487 0.009190191 -409.65109 0 1564100 -409.65109 -409.65109 -0.0012874496 -0.021812881 0.0035509552 0.014399577 -409.65109 0 1564200 -409.65109 -409.65109 0.0016617098 -0.012652048 -0.002296044 0.019933221 -409.65109 0 1564237 -409.65109 -409.65109 -6.8314649e-05 -3.0502091e-05 -2.5001676e-05 -0.00014944018 -409.65109 0 Loop time of 0.746822 on 1 procs for 785 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.649015223 -409.651092136 -409.651092136 Force two-norm initial, final = 0.637931 2.29177e-07 Force max component initial, final = 0.60123 1.28114e-07 Final line search alpha, max atom move = 1 1.28114e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59858 | 0.59858 | 0.59858 | 0.0 | 80.15 Neigh | 0.049023 | 0.049023 | 0.049023 | 0.0 | 6.56 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 2.49 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.10 Other | | 0.07976 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564237 -409.60807 -409.60807 148.33824 -100.02546 9.2990866 535.7411 -409.60807 0 1564300 -409.60927 -409.60927 1.374569 -3.2003359 4.400483 2.9235598 -409.60927 0 1564400 -409.60929 -409.60929 -0.66447378 2.3024904 -4.0834131 -0.21249865 -409.60929 0 1564500 -409.60929 -409.60929 -0.12638416 -0.018757915 -0.1158069 -0.24458767 -409.60929 0 1564600 -409.60929 -409.60929 -0.13498873 0.28992715 -0.14936627 -0.54552707 -409.60929 0 1564700 -409.60929 -409.60929 -0.0017358042 -0.0023233501 -0.0059789292 0.0030948667 -409.60929 0 1564800 -409.60929 -409.60929 0.0028461488 0.0075371007 0.0021807075 -0.0011793619 -409.60929 0 1564900 -409.60929 -409.60929 -5.3627679e-05 -0.0023311133 0.0011420036 0.0010282267 -409.60929 0 1565000 -409.60929 -409.60929 1.9375391e-07 1.0472552e-07 1.1273729e-07 3.6379892e-07 -409.60929 0 1565068 -409.60929 -409.60929 3.8990857e-10 2.1052684e-10 3.1066908e-11 9.2813196e-10 -409.60929 0 Loop time of 0.52276 on 1 procs for 831 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.608070441 -409.609290938 -409.609290938 Force two-norm initial, final = 0.48701 2.56929e-12 Force max component initial, final = 0.459418 7.95865e-13 Final line search alpha, max atom move = 1 7.95865e-13 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43198 | 0.43198 | 0.43198 | 0.0 | 82.63 Neigh | 0.017733 | 0.017733 | 0.017733 | 0.0 | 3.39 Comm | 0.018212 | 0.018212 | 0.018212 | 0.0 | 3.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.14 Other | | 0.05396 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565068 -409.58011 -409.58011 56.065529 -95.993834 -68.201705 332.39213 -409.58011 0 1565100 -409.58055 -409.58055 -5.2586998 -3.930501 19.08483 -30.930429 -409.58055 0 1565200 -409.58059 -409.58059 -3.4939486 -3.9307973 -2.3198362 -4.2312121 -409.58059 0 1565300 -409.58059 -409.58059 -0.36604683 -1.1417473 0.63814859 -0.59454178 -409.58059 0 1565400 -409.58059 -409.58059 0.0092083122 0.037583353 0.030461297 -0.040419713 -409.58059 0 1565411 -409.58059 -409.58059 -0.0025645976 -0.0054376781 0.004532751 -0.0067888657 -409.58059 0 Loop time of 0.244423 on 1 procs for 343 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580111871 -409.580587902 -409.580587902 Force two-norm initial, final = 0.314132 1.2758e-05 Force max component initial, final = 0.285085 5.82221e-06 Final line search alpha, max atom move = 1 5.82221e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19663 | 0.19663 | 0.19663 | 0.0 | 80.45 Neigh | 0.012763 | 0.012763 | 0.012763 | 0.0 | 5.22 Comm | 0.0087876 | 0.0087876 | 0.0087876 | 0.0 | 3.60 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.14 Other | | 0.02585 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565411 -409.56562 -409.56562 101.27639 74.638716 6.4329793 222.75748 -409.56562 0 1565500 -409.56584 -409.56584 1.4370649 8.4638606 1.3686207 -5.5212865 -409.56584 0 1565600 -409.56585 -409.56585 -0.32881873 -2.8062033 1.081107 0.73864013 -409.56585 0 1565688 -409.56585 -409.56585 -0.001879989 -0.0051919851 -0.003561617 0.0031136352 -409.56585 0 Loop time of 0.175634 on 1 procs for 277 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.565621155 -409.565845862 -409.565845862 Force two-norm initial, final = 0.209713 7.03048e-06 Force max component initial, final = 0.191068 4.45362e-06 Final line search alpha, max atom move = 1 4.45362e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13948 | 0.13948 | 0.13948 | 0.0 | 79.42 Neigh | 0.011454 | 0.011454 | 0.011454 | 0.0 | 6.52 Comm | 0.0063171 | 0.0063171 | 0.0063171 | 0.0 | 3.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.12 Other | | 0.01813 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565688 -409.56476 -409.56476 3.8605894 -1.1739644 -2.0132474 14.76898 -409.56476 0 1565700 -409.56477 -409.56477 -8.8443631 -20.566334 -6.875798 0.90904271 -409.56477 0 1565800 -409.56477 -409.56477 2.1735008 1.8663666 3.2809875 1.3731483 -409.56477 0 1565900 -409.56477 -409.56477 0.50090476 0.97261633 1.0106479 -0.48054999 -409.56477 0 1566000 -409.56477 -409.56477 0.019200051 -0.023362391 -0.004978573 0.085941117 -409.56477 0 1566100 -409.56477 -409.56477 -0.00070177265 -0.001460309 -0.001026738 0.00038172914 -409.56477 0 1566200 -409.56477 -409.56477 -4.5466605e-05 -4.4853645e-05 -5.029053e-05 -4.1255641e-05 -409.56477 0 1566300 -409.56477 -409.56477 -4.6488283e-07 -4.9788453e-07 -5.4311277e-07 -3.536512e-07 -409.56477 0 1566346 -409.56477 -409.56477 1.0616961e-07 1.9978958e-07 3.7088891e-07 -2.5216966e-07 -409.56477 0 Loop time of 0.797269 on 1 procs for 658 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.56476052 -409.564771057 -409.564771057 Force two-norm initial, final = 0.0178819 4.68049e-10 Force max component initial, final = 0.0126692 3.18159e-10 Final line search alpha, max atom move = 1 3.18159e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67932 | 0.67932 | 0.67932 | 0.0 | 85.21 Neigh | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.20 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 1.84 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.08 Other | | 0.1009 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566346 -409.57683 -409.57683 -88.904594 -73.689702 -5.8400795 -187.184 -409.57683 0 1566400 -409.57698 -409.57698 -6.6096191 -26.217634 16.416252 -10.027476 -409.57698 0 1566500 -409.57699 -409.57699 -0.44616675 -0.046297854 -0.23072801 -1.0614744 -409.57699 0 1566600 -409.57699 -409.57699 0.010107879 -0.087519879 0.048143649 0.069699869 -409.57699 0 1566700 -409.57699 -409.57699 0.0014481989 0.00050123461 0.0032925959 0.00055076624 -409.57699 0 1566800 -409.57699 -409.57699 0.0077930716 0.012799168 0.0027214736 0.0078585728 -409.57699 0 1566900 -409.57699 -409.57699 5.4845252e-08 -9.6100959e-08 -3.1900355e-07 5.7964026e-07 -409.57699 0 1567000 -409.57699 -409.57699 5.6694087e-10 -2.5036946e-08 -4.7026069e-09 3.1440375e-08 -409.57699 0 1567100 -409.57699 -409.57699 3.4505617e-09 -3.0672939e-09 -4.5443177e-09 1.7963297e-08 -409.57699 0 1567171 -409.57699 -409.57699 -3.0172206e-09 -2.1467296e-09 -3.0753431e-09 -3.8295892e-09 -409.57699 0 Loop time of 0.744449 on 1 procs for 825 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576826908 -409.576989783 -409.576989783 Force two-norm initial, final = 0.179351 4.94625e-12 Force max component initial, final = 0.160572 3.28505e-12 Final line search alpha, max atom move = 1 3.28505e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6229 | 0.6229 | 0.6229 | 0.0 | 83.67 Neigh | 0.0072038 | 0.0072038 | 0.0072038 | 0.0 | 0.97 Comm | 0.036038 | 0.036038 | 0.036038 | 0.0 | 4.84 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.11 Other | | 0.07732 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14628 ave 14628 max 14628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14628 Ave neighs/atom = 126.103 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567171 -409.60289 -409.60289 -46.614096 90.417453 62.723431 -292.98317 -409.60289 0 1567200 -409.60323 -409.60323 -8.4508894 1.304137 -45.971284 19.314479 -409.60323 0 1567300 -409.60328 -409.60328 0.31998817 0.73719228 0.22360346 -0.000831222 -409.60328 0 1567400 -409.60328 -409.60328 -0.012443768 0.075887175 -0.018904064 -0.094314414 -409.60328 0 1567500 -409.60328 -409.60328 -0.00053371562 -0.0038404415 -0.0010270096 0.0032663042 -409.60328 0 1567600 -409.60328 -409.60328 2.3022705e-09 -8.0122917e-07 -8.2106833e-07 1.6292043e-06 -409.60328 0 1567700 -409.60328 -409.60328 3.6448875e-09 -4.6314407e-09 4.3370362e-08 -2.7804258e-08 -409.60328 0 1567711 -409.60328 -409.60328 -9.2960538e-10 -4.3248241e-09 -2.3482792e-09 3.8842871e-09 -409.60328 0 Loop time of 0.416401 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.602886325 -409.603276653 -409.603276653 Force two-norm initial, final = 0.278634 8.05635e-12 Force max component initial, final = 0.251308 3.70922e-12 Final line search alpha, max atom move = 1 3.70922e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33259 | 0.33259 | 0.33259 | 0.0 | 79.87 Neigh | 0.022515 | 0.022515 | 0.022515 | 0.0 | 5.41 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 3.65 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.14 Other | | 0.04538 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567711 -409.64176 -409.64176 -134.61724 92.086434 -13.873173 -482.06499 -409.64176 0 1567800 -409.64279 -409.64279 10.232879 -5.7738809 30.272029 6.2004876 -409.64279 0 1567900 -409.64281 -409.64281 2.7001267 2.3584908 2.2986057 3.4432837 -409.64281 0 1568000 -409.64281 -409.64281 0.097122961 -0.041678524 0.098700064 0.23434734 -409.64281 0 1568100 -409.64281 -409.64281 0.0079520894 0.0062480549 0.0078388429 0.0097693704 -409.64281 0 1568200 -409.64281 -409.64281 4.1109289e-05 0.00018222944 -0.00016075062 0.00010184904 -409.64281 0 1568300 -409.64281 -409.64281 -3.3502269e-08 -3.7740639e-07 -1.3796972e-07 4.148693e-07 -409.64281 0 1568400 -409.64281 -409.64281 2.8642024e-09 7.8338817e-09 1.6921282e-09 -9.3340254e-10 -409.64281 0 1568421 -409.64281 -409.64281 1.940498e-08 1.8213112e-08 2.4492541e-08 1.5509285e-08 -409.64281 0 Loop time of 0.832615 on 1 procs for 710 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.64175994 -409.642813544 -409.642813544 Force two-norm initial, final = 0.438528 2.94463e-11 Force max component initial, final = 0.413466 2.10044e-11 Final line search alpha, max atom move = 1 2.10044e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67291 | 0.67291 | 0.67291 | 0.0 | 80.82 Neigh | 0.043747 | 0.043747 | 0.043747 | 0.0 | 5.25 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 2.24 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.09643 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568421 -409.69298 -409.69298 -173.94245 121.6206 -12.540324 -630.90763 -409.69298 0 1568500 -409.6948 -409.6948 6.9143714 27.666995 21.073097 -27.996977 -409.6948 0 1568600 -409.69481 -409.69481 -0.57033842 0.21832327 -1.5486676 -0.38067096 -409.69481 0 1568700 -409.69481 -409.69481 0.031803174 0.8897976 -0.11611719 -0.67827089 -409.69481 0 1568800 -409.69481 -409.69481 -0.043473205 -0.11901807 -0.0092920992 -0.0021094486 -409.69481 0 1568900 -409.69481 -409.69481 -0.0037982095 -0.0047227765 -0.024521017 0.017849165 -409.69481 0 1568906 -409.69481 -409.69481 -0.015265071 -0.014233279 -0.011807835 -0.019754099 -409.69481 0 Loop time of 0.400874 on 1 procs for 485 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692982083 -409.694808177 -409.694808177 Force two-norm initial, final = 0.574052 2.36068e-05 Force max component initial, final = 0.541044 1.69417e-05 Final line search alpha, max atom move = 1 1.69417e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30884 | 0.30884 | 0.30884 | 0.0 | 77.04 Neigh | 0.041245 | 0.041245 | 0.041245 | 0.0 | 10.29 Comm | 0.012779 | 0.012779 | 0.012779 | 0.0 | 3.19 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.13 Other | | 0.0374 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568906 -409.75609 -409.75609 -210.0493 146.01415 -8.6462174 -767.51582 -409.75609 0 1569000 -409.75883 -409.75883 -3.6898929 -5.1765273 -6.4919548 0.5988033 -409.75883 0 1569100 -409.75884 -409.75884 0.90854198 1.2373416 -0.64949213 2.1377765 -409.75884 0 1569200 -409.75884 -409.75884 0.20580141 0.29148006 1.116868 -0.79094385 -409.75884 0 1569300 -409.75884 -409.75884 0.010584357 -0.077583634 0.10903742 0.00029928485 -409.75884 0 1569400 -409.75884 -409.75884 -5.4655324e-06 8.3774493e-05 -0.00086683511 0.00076666402 -409.75884 0 1569500 -409.75884 -409.75884 0.00011827326 0.00013665771 0.00075786635 -0.00053970427 -409.75884 0 1569600 -409.75884 -409.75884 -1.6320596e-06 -1.7254803e-06 -1.5323765e-06 -1.6383222e-06 -409.75884 0 1569700 -409.75884 -409.75884 1.5064047e-09 -8.834364e-10 4.1619985e-09 1.240652e-09 -409.75884 0 1569800 -409.75884 -409.75884 -6.3388252e-09 -5.0089189e-09 7.1636586e-10 -1.4723923e-08 -409.75884 0 1569828 -409.75884 -409.75884 2.2852267e-09 9.0180372e-10 2.4433146e-09 3.5105618e-09 -409.75884 0 Loop time of 0.776761 on 1 procs for 922 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.756090626 -409.758837163 -409.758837163 Force two-norm initial, final = 0.698191 4.00792e-12 Force max component initial, final = 0.658065 3.01024e-12 Final line search alpha, max atom move = 1 3.01024e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61727 | 0.61727 | 0.61727 | 0.0 | 79.47 Neigh | 0.019809 | 0.019809 | 0.019809 | 0.0 | 2.55 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 3.38 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.12 Other | | 0.1123 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569828 -409.83069 -409.83069 -289.01464 148.04732 -96.577518 -918.51373 -409.83069 0 1569900 -409.83464 -409.83464 -34.579365 -63.750301 2.7657046 -42.753499 -409.83464 0 1570000 -409.8347 -409.8347 0.51716403 2.0768114 -0.13806395 -0.38725539 -409.8347 0 1570100 -409.8347 -409.8347 -0.028703106 -0.62720207 0.79199804 -0.25090529 -409.8347 0 1570200 -409.8347 -409.8347 0.10293136 0.17965814 0.16693007 -0.037794143 -409.8347 0 1570300 -409.8347 -409.8347 0.27026802 0.32300956 0.25139897 0.23639551 -409.8347 0 1570400 -409.8347 -409.8347 0.56704891 0.77953423 0.44539248 0.47622002 -409.8347 0 1570500 -409.8347 -409.8347 -0.0050787186 0.029837557 0.12920901 -0.17428272 -409.8347 0 1570600 -409.8347 -409.8347 0.11653628 0.13056499 0.13245087 0.086592994 -409.8347 0 1570700 -409.8347 -409.8347 2.3947506e-06 -2.8142158e-05 3.9033224e-05 -3.706814e-06 -409.8347 0 1570800 -409.8347 -409.8347 -8.5822032e-10 -2.0417867e-09 9.0695798e-09 -9.6024541e-09 -409.8347 0 1570878 -409.8347 -409.8347 -5.7033883e-09 -5.7889719e-09 -6.3987264e-09 -4.9224666e-09 -409.8347 0 Loop time of 0.81392 on 1 procs for 1050 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830686827 -409.834700863 -409.834700863 Force two-norm initial, final = 0.836259 9.65825e-12 Force max component initial, final = 0.787344 5.48378e-12 Final line search alpha, max atom move = 1 5.48378e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65182 | 0.65182 | 0.65182 | 0.0 | 80.08 Neigh | 0.024908 | 0.024908 | 0.024908 | 0.0 | 3.06 Comm | 0.041505 | 0.041505 | 0.041505 | 0.0 | 5.10 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.13 Other | | 0.09442 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570878 -409.91677 -409.91677 -317.73624 144.38776 3.1986865 -1100.7952 -409.91677 0 1570900 -409.92149 -409.92149 -38.304085 23.0998 -151.43788 13.425829 -409.92149 0 1571000 -409.9221 -409.9221 -8.4684817 6.8422791 -35.867877 3.6201528 -409.9221 0 1571100 -409.92213 -409.92213 -2.3574803 4.0063375 -13.056445 1.9776663 -409.92213 0 1571200 -409.92213 -409.92213 -0.83832441 0.18402449 2.9213778 -5.6203756 -409.92213 0 1571300 -409.92213 -409.92213 0.013972624 0.1169611 -0.16925815 0.094214917 -409.92213 0 1571346 -409.92213 -409.92213 0.018198194 0.031971937 0.0022329995 0.020389645 -409.92213 0 Loop time of 0.561725 on 1 procs for 468 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.91677423 -409.922130103 -409.922130103 Force two-norm initial, final = 0.988131 6.98166e-05 Force max component initial, final = 0.943309 2.73835e-05 Final line search alpha, max atom move = 1 2.73835e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38335 | 0.38335 | 0.38335 | 0.0 | 68.25 Neigh | 0.078284 | 0.078284 | 0.078284 | 0.0 | 13.94 Comm | 0.048179 | 0.048179 | 0.048179 | 0.0 | 8.58 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.05128 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 138 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571346 -410.01371 -410.01371 -387.63812 61.765872 -9.4253284 -1215.2549 -410.01371 0 1571400 -410.02011 -410.02011 -13.12135 3.1146649 -9.3346987 -33.144015 -410.02011 0 1571500 -410.02031 -410.02031 8.3900455 23.876217 14.767754 -13.473835 -410.02031 0 1571600 -410.02032 -410.02032 1.2270881 0.92346347 1.9139289 0.8438718 -410.02032 0 1571700 -410.02032 -410.02032 0.002965925 0.00015968321 0.0026904947 0.0060475971 -410.02032 0 1571800 -410.02032 -410.02032 0.00036970393 -0.018074795 -0.01115343 0.030337337 -410.02032 0 1571848 -410.02032 -410.02032 -0.0019253626 -0.001381139 -0.0021336892 -0.0022612596 -410.02032 0 Loop time of 0.507323 on 1 procs for 502 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.013710609 -410.020324146 -410.020324146 Force two-norm initial, final = 1.08423 4.42715e-06 Force max component initial, final = 1.04105 1.93744e-06 Final line search alpha, max atom move = 1 1.93744e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37833 | 0.37833 | 0.37833 | 0.0 | 74.57 Neigh | 0.039716 | 0.039716 | 0.039716 | 0.0 | 7.83 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 2.97 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.10 Other | | 0.07359 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571848 -410.11781 -410.11781 -311.95093 144.51199 43.747294 -1124.1121 -410.11781 0 1571900 -410.1239 -410.1239 -11.575828 15.419231 -69.51233 19.365615 -410.1239 0 1572000 -410.12408 -410.12408 -2.260994 -4.3127392 -1.5002497 -0.96999315 -410.12408 0 1572100 -410.12408 -410.12408 0.81005549 1.6958084 0.17664424 0.55771385 -410.12408 0 1572200 -410.12408 -410.12408 0.010396538 0.015246773 -0.017408331 0.033351171 -410.12408 0 1572275 -410.12408 -410.12408 -0.002441664 -0.00091051019 -0.0036716466 -0.0027428351 -410.12408 0 Loop time of 0.49259 on 1 procs for 427 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.117806345 -410.12408373 -410.12408373 Force two-norm initial, final = 1.01599 5.14753e-06 Force max component initial, final = 0.962606 3.14318e-06 Final line search alpha, max atom move = 1 3.14318e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38815 | 0.38815 | 0.38815 | 0.0 | 78.80 Neigh | 0.061637 | 0.061637 | 0.061637 | 0.0 | 12.51 Comm | 0.011183 | 0.011183 | 0.011183 | 0.0 | 2.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.09 Other | | 0.03109 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572275 -410.22193 -410.22193 -288.18232 103.64368 54.455241 -1022.6459 -410.22193 0 1572300 -410.22763 -410.22763 2.6207841 32.325028 -20.811083 -3.6515925 -410.22763 0 1572400 -410.22817 -410.22817 -0.050699846 3.5101568 4.7460514 -8.4083077 -410.22817 0 1572500 -410.22817 -410.22817 -0.062594589 -0.11513372 -0.095795612 0.023145562 -410.22817 0 1572600 -410.22817 -410.22817 -0.14070719 -0.18473247 -0.087778122 -0.14961097 -410.22817 0 1572700 -410.22817 -410.22817 0.034136566 0.10237718 0.081995655 -0.081963137 -410.22817 0 1572800 -410.22817 -410.22817 -1.5819535e-05 0.00016319104 -2.7658916e-05 -0.00018299073 -410.22817 0 1572885 -410.22817 -410.22817 -1.480246e-06 -1.8682907e-06 -2.627477e-06 5.5029605e-08 -410.22817 0 Loop time of 0.546609 on 1 procs for 610 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221925484 -410.228171607 -410.228171607 Force two-norm initial, final = 0.929085 3.89947e-09 Force max component initial, final = 0.875446 2.24854e-09 Final line search alpha, max atom move = 1 2.24854e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4191 | 0.4191 | 0.4191 | 0.0 | 76.67 Neigh | 0.024609 | 0.024609 | 0.024609 | 0.0 | 4.50 Comm | 0.015659 | 0.015659 | 0.015659 | 0.0 | 2.86 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.0865 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572885 -410.32258 -410.32258 -273.30866 43.53999 93.052541 -956.51851 -410.32258 0 1572900 -410.32715 -410.32715 -19.844172 191.07409 -184.62973 -65.976877 -410.32715 0 1573000 -410.32778 -410.32778 -26.410607 1.2194446 -72.06746 -8.3838067 -410.32778 0 1573100 -410.32778 -410.32778 1.6723999 -2.3229558 1.4565716 5.8835839 -410.32778 0 1573200 -410.32779 -410.32779 -0.075588715 -0.92727216 0.65636025 0.044145771 -410.32779 0 1573300 -410.32779 -410.32779 -0.014411143 0.50514835 -0.85493326 0.30655148 -410.32779 0 1573400 -410.32779 -410.32779 -0.21522424 0.029456385 -0.43974876 -0.23538034 -410.32779 0 1573500 -410.32779 -410.32779 -0.00057975838 -0.03896982 0.0093759612 0.027854583 -410.32779 0 1573600 -410.32779 -410.32779 -0.0033474268 -0.0070759459 -0.012332215 0.0093658806 -410.32779 0 1573694 -410.32779 -410.32779 -1.0214038e-08 2.3003044e-08 -1.0572864e-07 5.2083483e-08 -410.32779 0 Loop time of 0.654019 on 1 procs for 809 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32258379 -410.327785605 -410.327785605 Force two-norm initial, final = 0.869431 2.43242e-09 Force max component initial, final = 0.818585 6.43453e-10 Final line search alpha, max atom move = 1 6.43453e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5248 | 0.5248 | 0.5248 | 0.0 | 80.24 Neigh | 0.025598 | 0.025598 | 0.025598 | 0.0 | 3.91 Comm | 0.036248 | 0.036248 | 0.036248 | 0.0 | 5.54 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.14 Other | | 0.06632 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573694 -410.41161 -410.41161 -212.64899 2.6308452 161.11465 -801.69245 -410.41161 0 1573700 -410.41439 -410.41439 76.196967 98.967274 35.714213 93.909415 -410.41439 0 1573800 -410.41558 -410.41558 -79.683346 -47.663683 -84.826101 -106.56025 -410.41558 0 1573900 -410.4156 -410.4156 0.87569974 0.65261819 -2.581473 4.555954 -410.4156 0 1574000 -410.4156 -410.4156 0.068281846 0.17528445 0.2766382 -0.24707711 -410.4156 0 1574097 -410.4156 -410.4156 -0.0010780846 0.00038633639 -0.0047311521 0.0011105619 -410.4156 0 Loop time of 0.467628 on 1 procs for 403 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411613103 -410.415599415 -410.415599415 Force two-norm initial, final = 0.739562 1.20839e-05 Force max component initial, final = 0.685917 4.04651e-06 Final line search alpha, max atom move = 1 4.04651e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35769 | 0.35769 | 0.35769 | 0.0 | 76.49 Neigh | 0.027641 | 0.027641 | 0.027641 | 0.0 | 5.91 Comm | 0.023608 | 0.023608 | 0.023608 | 0.0 | 5.05 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.09 Other | | 0.0582 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574097 -410.48254 -410.48254 -156.39331 -81.490631 214.07082 -601.7601 -410.48254 0 1574100 -410.48301 -410.48301 122.91102 454.64064 -614.5891 528.68151 -410.48301 0 1574200 -410.48477 -410.48477 17.183553 4.5904001 30.763375 16.196884 -410.48477 0 1574300 -410.48479 -410.48479 1.3789953 1.4141935 -1.3744172 4.0972096 -410.48479 0 1574400 -410.48479 -410.48479 -1.4234721 -2.6275889 -0.87313986 -0.76968748 -410.48479 0 1574500 -410.48479 -410.48479 -0.022880289 -0.0097161663 -0.056578092 -0.0023466102 -410.48479 0 1574600 -410.48479 -410.48479 -0.0889629 -0.10865547 -0.11708303 -0.041150196 -410.48479 0 1574623 -410.48479 -410.48479 0.0014558713 0.0057117267 -0.0026741337 0.0013300209 -410.48479 0 Loop time of 0.498556 on 1 procs for 526 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482542033 -410.484789827 -410.484789827 Force two-norm initial, final = 0.581757 1.05308e-05 Force max component initial, final = 0.514744 4.88508e-06 Final line search alpha, max atom move = 1 4.88508e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39257 | 0.39257 | 0.39257 | 0.0 | 78.74 Neigh | 0.028089 | 0.028089 | 0.028089 | 0.0 | 5.63 Comm | 0.01539 | 0.01539 | 0.01539 | 0.0 | 3.09 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.12 Other | | 0.06181 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574623 -410.52922 -410.52922 -134.046 -207.39921 263.78984 -458.52863 -410.52922 0 1574700 -410.53037 -410.53037 2.2796908 4.996381 2.9266508 -1.0839593 -410.53037 0 1574800 -410.53039 -410.53039 0.59419958 0.94288624 0.29442749 0.545285 -410.53039 0 1574900 -410.53039 -410.53039 0.45641348 1.1881554 -0.39915241 0.58023749 -410.53039 0 1575000 -410.53039 -410.53039 0.011584044 0.028306108 0.066510591 -0.060064567 -410.53039 0 1575100 -410.53039 -410.53039 0.0030388129 0.0022713003 0.0033081512 0.0035369873 -410.53039 0 1575200 -410.53039 -410.53039 1.7250616e-06 1.5031405e-06 2.0543767e-06 1.6176675e-06 -410.53039 0 1575300 -410.53039 -410.53039 8.7402859e-08 1.1649347e-07 3.1762779e-08 1.1395233e-07 -410.53039 0 1575400 -410.53039 -410.53039 -1.6659571e-08 -2.2346768e-08 -1.767476e-08 -9.957184e-09 -410.53039 0 1575500 -410.53039 -410.53039 1.3545834e-09 -6.5114773e-10 3.0428247e-09 1.6720732e-09 -410.53039 0 1575536 -410.53039 -410.53039 1.8745095e-09 -1.5049617e-09 3.0181913e-09 4.110299e-09 -410.53039 0 Loop time of 1.26135 on 1 procs for 913 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.52922442 -410.530386333 -410.530386333 Force two-norm initial, final = 0.502726 4.65594e-12 Force max component initial, final = 0.392174 3.51596e-12 Final line search alpha, max atom move = 1 3.51596e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99504 | 0.99504 | 0.99504 | 0.0 | 78.89 Neigh | 0.038189 | 0.038189 | 0.038189 | 0.0 | 3.03 Comm | 0.052422 | 0.052422 | 0.052422 | 0.0 | 4.16 Output | 0.016295 | 0.016295 | 0.016295 | 0.0 | 1.29 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.08 Other | | 0.1584 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 56 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575536 -410.55021 -410.55021 -60.175602 -286.48462 306.16409 -200.20628 -410.55021 0 1575600 -410.5505 -410.5505 -1.4055288 -4.0904903 -4.910355 4.784259 -410.5505 0 1575700 -410.5505 -410.5505 -0.019511533 -0.040220318 -0.1392814 0.12096712 -410.5505 0 1575800 -410.5505 -410.5505 -0.73407438 -0.73417611 -0.74515864 -0.72288839 -410.5505 0 1575900 -410.5505 -410.5505 -0.00070691377 -0.00036458756 -0.0010418367 -0.00071431703 -410.5505 0 1576000 -410.5505 -410.5505 -3.2271431e-07 -6.2993808e-07 -3.2059389e-07 -1.7610971e-08 -410.5505 0 1576100 -410.5505 -410.5505 -2.8341718e-08 -2.9464274e-08 -2.2286904e-08 -3.3273977e-08 -410.5505 0 1576200 -410.5505 -410.5505 -5.0154175e-09 -7.4641728e-09 -6.6790794e-09 -9.0300023e-10 -410.5505 0 1576248 -410.5505 -410.5505 1.8978013e-09 1.539637e-09 2.7647368e-10 3.8772933e-09 -410.5505 0 Loop time of 0.524599 on 1 procs for 712 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.550205938 -410.550503065 -410.550503065 Force two-norm initial, final = 0.401749 3.75138e-12 Force max component initial, final = 0.261831 3.31604e-12 Final line search alpha, max atom move = 1 3.31604e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42643 | 0.42643 | 0.42643 | 0.0 | 81.29 Neigh | 0.023423 | 0.023423 | 0.023423 | 0.0 | 4.46 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 3.49 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.13 Other | | 0.05559 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576248 -410.54692 -410.54692 9.5407514 -344.745 333.25747 40.109782 -410.54692 0 1576300 -410.54703 -410.54703 -0.33939196 -0.84277694 -0.331043 0.15564406 -410.54703 0 1576400 -410.54703 -410.54703 -0.4502311 -0.90094001 -0.34459469 -0.1051586 -410.54703 0 1576500 -410.54703 -410.54703 -0.28458737 -0.27313379 -0.70052203 0.11989373 -410.54703 0 1576600 -410.54703 -410.54703 -0.027713738 -0.094307702 0.093862264 -0.082695776 -410.54703 0 1576661 -410.54703 -410.54703 0.02126008 0.038586074 0.015723239 0.0094709276 -410.54703 0 Loop time of 0.441507 on 1 procs for 413 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546916391 -410.547029668 -410.547029668 Force two-norm initial, final = 0.412015 4.57717e-05 Force max component initial, final = 0.294812 3.30073e-05 Final line search alpha, max atom move = 1 3.30073e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36538 | 0.36538 | 0.36538 | 0.0 | 82.76 Neigh | 0.0064194 | 0.0064194 | 0.0064194 | 0.0 | 1.45 Comm | 0.021918 | 0.021918 | 0.021918 | 0.0 | 4.96 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.09 Other | | 0.04731 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576661 -410.52436 -410.52436 66.730355 -375.15798 341.11889 234.23015 -410.52436 0 1576700 -410.52473 -410.52473 6.4955345 -1.6779029 17.727406 3.4371004 -410.52473 0 1576800 -410.52474 -410.52474 -0.18947834 -0.14204082 -0.36231488 -0.064079308 -410.52474 0 1576900 -410.52474 -410.52474 -1.1102054 -0.13720166 -1.2053758 -1.9880388 -410.52474 0 1577000 -410.52474 -410.52474 -0.36818755 -0.5018059 0.05424489 -0.65700164 -410.52474 0 1577100 -410.52474 -410.52474 -0.1003712 -0.25231355 -0.04421248 -0.004587566 -410.52474 0 1577200 -410.52474 -410.52474 -0.00042364144 0.00028573681 -0.0016988558 0.00014219471 -410.52474 0 1577300 -410.52474 -410.52474 -6.2458781e-07 -1.0446363e-05 2.4432737e-05 -1.5860137e-05 -410.52474 0 1577400 -410.52474 -410.52474 -2.2500064e-07 -4.5479064e-07 9.1190868e-08 -3.1140214e-07 -410.52474 0 1577479 -410.52474 -410.52474 9.6502188e-10 2.3739389e-09 4.5202074e-09 -3.9990806e-09 -410.52474 0 Loop time of 1.16271 on 1 procs for 818 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.52436137 -410.524743308 -410.524743308 Force two-norm initial, final = 0.482333 5.9927e-12 Force max component initial, final = 0.320822 3.86469e-12 Final line search alpha, max atom move = 1 3.86469e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9325 | 0.9325 | 0.9325 | 0.0 | 80.20 Neigh | 0.059043 | 0.059043 | 0.059043 | 0.0 | 5.08 Comm | 0.052149 | 0.052149 | 0.052149 | 0.0 | 4.49 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.07 Other | | 0.118 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577479 -410.5527 -410.5527 -83.555478 -10.111742 46.789711 -287.3444 -410.5527 0 1577500 -410.55309 -410.55309 21.433904 61.645046 -43.152856 45.809521 -410.55309 0 1577600 -410.55313 -410.55313 1.5033313 1.634785 1.3813936 1.4938152 -410.55313 0 1577700 -410.55313 -410.55313 -0.070694046 0.0551316 -0.13049678 -0.13671696 -410.55313 0 1577800 -410.55313 -410.55313 -0.18451709 -0.12985403 -0.34917885 -0.074518379 -410.55313 0 1577900 -410.55313 -410.55313 -0.0019949092 0.0046288783 -0.0099740078 -0.00063959802 -410.55313 0 1578000 -410.55313 -410.55313 8.6640234e-06 0.00020156169 -0.00011999788 -5.5571737e-05 -410.55313 0 1578100 -410.55313 -410.55313 5.1371977e-08 -3.5856089e-07 6.8540337e-08 4.4413648e-07 -410.55313 0 1578200 -410.55313 -410.55313 7.217996e-09 2.1645091e-08 -9.058158e-09 9.0670553e-09 -410.55313 0 1578293 -410.55313 -410.55313 1.0447945e-09 -7.7377156e-11 3.9302581e-09 -7.1849752e-10 -410.55313 0 Loop time of 1.17414 on 1 procs for 814 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55269835 -410.553134427 -410.553134427 Force two-norm initial, final = 0.261754 4.48184e-12 Force max component initial, final = 0.245739 3.36071e-12 Final line search alpha, max atom move = 1 3.36071e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92048 | 0.92048 | 0.92048 | 0.0 | 78.40 Neigh | 0.023501 | 0.023501 | 0.023501 | 0.0 | 2.00 Comm | 0.061156 | 0.061156 | 0.061156 | 0.0 | 5.21 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.07 Other | | 0.168 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578293 -410.52137 -410.52137 94.985437 -387.47467 349.37241 323.05856 -410.52137 0 1578300 -410.52185 -410.52185 -15.461768 -16.415416 -24.071118 -5.898772 -410.52185 0 1578400 -410.52199 -410.52199 0.72026531 -1.5577238 0.79890603 2.9196137 -410.52199 0 1578500 -410.52199 -410.52199 -1.4529336 -0.061245788 -0.4730233 -3.8245316 -410.52199 0 1578600 -410.52199 -410.52199 0.48219981 0.60468811 0.047476026 0.7944353 -410.52199 0 1578700 -410.52199 -410.52199 0.012218008 -0.041169671 0.083434567 -0.0056108738 -410.52199 0 1578735 -410.52199 -410.52199 0.00024580973 0.0020240181 0.000842694 -0.0021292829 -410.52199 0 Loop time of 0.627411 on 1 procs for 442 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521370818 -410.521991842 -410.521991842 Force two-norm initial, final = 0.532561 3.0187e-06 Force max component initial, final = 0.33135 1.82069e-06 Final line search alpha, max atom move = 1 1.82069e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49963 | 0.49963 | 0.49963 | 0.0 | 79.63 Neigh | 0.010165 | 0.010165 | 0.010165 | 0.0 | 1.62 Comm | 0.041703 | 0.041703 | 0.041703 | 0.0 | 6.65 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.07 Other | | 0.07535 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578735 -410.48292 -410.48292 118.20268 -362.44719 319.76459 397.29065 -410.48292 0 1578800 -410.48376 -410.48376 -3.4175756 -3.8575578 4.9101486 -11.305318 -410.48376 0 1578900 -410.48377 -410.48377 0.30251566 -0.36347364 1.0006023 0.27041827 -410.48377 0 1579000 -410.48377 -410.48377 1.2375665 0.7792458 0.93614782 1.9973057 -410.48377 0 1579100 -410.48377 -410.48377 0.074305782 0.29153494 0.1303489 -0.19896649 -410.48377 0 1579200 -410.48377 -410.48377 -0.018909206 -0.0060400465 -0.027188895 -0.023498676 -410.48377 0 1579300 -410.48377 -410.48377 1.8328528e-05 3.0049354e-05 -3.8854151e-05 6.3790383e-05 -410.48377 0 1579348 -410.48377 -410.48377 1.5164951e-05 -6.1193658e-05 1.2796076e-05 9.3892435e-05 -410.48377 0 Loop time of 0.666908 on 1 procs for 613 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482915781 -410.483768526 -410.483768526 Force two-norm initial, final = 0.546363 9.69652e-08 Force max component initial, final = 0.339768 8.02893e-08 Final line search alpha, max atom move = 1 8.02893e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53603 | 0.53603 | 0.53603 | 0.0 | 80.38 Neigh | 0.016839 | 0.016839 | 0.016839 | 0.0 | 2.52 Comm | 0.054661 | 0.054661 | 0.054661 | 0.0 | 8.20 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.09 Other | | 0.05868 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579348 -410.44337 -410.44337 123.75502 -315.85403 276.28445 410.83466 -410.44337 0 1579400 -410.44421 -410.44421 -41.106566 -11.254803 -66.202146 -45.86275 -410.44421 0 1579500 -410.44424 -410.44424 -0.88677511 -1.0653869 -0.19475618 -1.4001822 -410.44424 0 1579600 -410.44424 -410.44424 -0.75921574 -0.82277284 -1.2781646 -0.17670981 -410.44424 0 1579700 -410.44424 -410.44424 -0.062971346 0.013858507 0.16481243 -0.36758498 -410.44424 0 1579800 -410.44424 -410.44424 0.004935464 0.010159685 0.001310436 0.0033362704 -410.44424 0 1579900 -410.44424 -410.44424 0.00025912082 -0.00048873918 0.0018264155 -0.00056031384 -410.44424 0 1580000 -410.44424 -410.44424 4.112276e-05 0.00017608776 -0.00010654175 5.3822269e-05 -410.44424 0 1580021 -410.44424 -410.44424 -3.7943082e-05 -5.1194472e-05 -2.8762041e-05 -3.3872735e-05 -410.44424 0 Loop time of 0.647754 on 1 procs for 673 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443368957 -410.444239111 -410.444239111 Force two-norm initial, final = 0.514887 5.85976e-08 Force max component initial, final = 0.351382 4.38016e-08 Final line search alpha, max atom move = 1 4.38016e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50477 | 0.50477 | 0.50477 | 0.0 | 77.93 Neigh | 0.035595 | 0.035595 | 0.035595 | 0.0 | 5.50 Comm | 0.045573 | 0.045573 | 0.045573 | 0.0 | 7.04 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.11 Other | | 0.06095 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580021 -410.40731 -410.40731 91.098867 -256.48778 206.66043 323.12394 -410.40731 0 1580100 -410.40801 -410.40801 -1.4856107 -0.32469531 -0.36789155 -3.7642454 -410.40801 0 1580200 -410.40801 -410.40801 -0.072962466 -0.39580742 -0.4892219 0.66614192 -410.40801 0 1580300 -410.40801 -410.40801 0.0020742568 -0.024799408 0.038872354 -0.0078501757 -410.40801 0 1580400 -410.40801 -410.40801 0.0079329343 0.010147243 0.0028044588 0.0108471 -410.40801 0 1580500 -410.40801 -410.40801 3.2511791e-08 5.858693e-08 -3.3180194e-09 4.2266462e-08 -410.40801 0 1580581 -410.40801 -410.40801 -2.7568074e-09 2.8625236e-08 -2.0492757e-09 -3.4846383e-08 -410.40801 0 Loop time of 0.677868 on 1 procs for 560 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407314855 -410.408014968 -410.408014968 Force two-norm initial, final = 0.406878 4.13467e-11 Force max component initial, final = 0.27639 2.98038e-11 Final line search alpha, max atom move = 1 2.98038e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54519 | 0.54519 | 0.54519 | 0.0 | 80.43 Neigh | 0.031901 | 0.031901 | 0.031901 | 0.0 | 4.71 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 2.56 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.08 Other | | 0.0828 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580581 -410.37852 -410.37852 66.401089 -139.57268 134.93447 203.84148 -410.37852 0 1580600 -410.37885 -410.37885 -0.49895094 -11.533136 -2.1571633 12.193447 -410.37885 0 1580700 -410.37888 -410.37888 1.3847711 0.47736328 2.7342832 0.9426668 -410.37888 0 1580800 -410.37888 -410.37888 0.55045593 1.1020954 0.25274941 0.296523 -410.37888 0 1580900 -410.37888 -410.37888 0.26439111 0.21982403 0.27990679 0.29344253 -410.37888 0 1581000 -410.37888 -410.37888 0.017781809 0.20271758 -0.034563974 -0.11480818 -410.37888 0 1581100 -410.37888 -410.37888 0.0033665996 0.011139314 0.0054965223 -0.0065360374 -410.37888 0 1581200 -410.37888 -410.37888 0.00082860889 0.014933831 0.014228316 -0.026676321 -410.37888 0 1581246 -410.37888 -410.37888 -0.0073769434 -0.010096609 -0.0054488607 -0.0065853604 -410.37888 0 Loop time of 0.432003 on 1 procs for 665 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378524863 -410.378878128 -410.378878128 Force two-norm initial, final = 0.253113 1.23788e-05 Force max component initial, final = 0.174375 8.63843e-06 Final line search alpha, max atom move = 1 8.63843e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35932 | 0.35932 | 0.35932 | 0.0 | 83.18 Neigh | 0.011329 | 0.011329 | 0.011329 | 0.0 | 2.62 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 3.47 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.14 Other | | 0.0456 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581246 -410.36007 -410.36007 64.021537 -22.90894 82.057909 132.91564 -410.36007 0 1581300 -410.36023 -410.36023 4.2803573 5.2702454 5.7895869 1.7812396 -410.36023 0 1581400 -410.36024 -410.36024 0.8235754 0.99515105 0.9846098 0.49096533 -410.36024 0 1581500 -410.36024 -410.36024 -0.012987829 0.10310745 -0.08275626 -0.059314679 -410.36024 0 1581600 -410.36024 -410.36024 -0.075372827 -0.082124558 -0.055165918 -0.088828005 -410.36024 0 1581700 -410.36024 -410.36024 -0.00012551089 4.5614764e-05 1.7945204e-05 -0.00044009265 -410.36024 0 1581800 -410.36024 -410.36024 -3.0340321e-06 1.46075e-05 -1.8707895e-05 -5.001701e-06 -410.36024 0 1581900 -410.36024 -410.36024 1.2715569e-08 -2.6972039e-08 3.1391062e-08 3.3727685e-08 -410.36024 0 1582000 -410.36024 -410.36024 -2.9818598e-08 -7.9561546e-09 -4.9415751e-08 -3.2083888e-08 -410.36024 0 1582042 -410.36024 -410.36024 -1.1709227e-08 -5.8421124e-09 -5.8804752e-09 -2.3405093e-08 -410.36024 0 Loop time of 0.802546 on 1 procs for 796 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360073491 -410.360240577 -410.360240577 Force two-norm initial, final = 0.145247 2.14377e-11 Force max component initial, final = 0.113708 2.00227e-11 Final line search alpha, max atom move = 1 2.00227e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71564 | 0.71564 | 0.71564 | 0.0 | 89.17 Neigh | 0.0094712 | 0.0094712 | 0.0094712 | 0.0 | 1.18 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 2.28 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.10 Other | | 0.05819 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582042 -410.35298 -410.35298 36.058469 2.4552148 34.740079 70.980112 -410.35298 0 1582100 -410.35301 -410.35301 1.2875049 -0.27752897 2.1468728 1.9931709 -410.35301 0 1582200 -410.35301 -410.35301 0.065956088 0.60660234 -0.38004201 -0.028692067 -410.35301 0 1582300 -410.35301 -410.35301 0.13059414 0.28000856 0.066937936 0.044835916 -410.35301 0 1582400 -410.35301 -410.35301 -0.001873114 -0.056688014 0.047941653 0.0031270193 -410.35301 0 1582500 -410.35301 -410.35301 4.5553311e-08 4.6379668e-06 -1.3574113e-06 -3.1438956e-06 -410.35301 0 1582578 -410.35301 -410.35301 9.9609041e-09 -1.2857729e-06 1.3314724e-06 -1.5816809e-08 -410.35301 0 Loop time of 0.480084 on 1 procs for 536 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352979785 -410.353014701 -410.353014701 Force two-norm initial, final = 0.0718822 1.72758e-09 Force max component initial, final = 0.0607264 1.13916e-09 Final line search alpha, max atom move = 1 1.13916e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40833 | 0.40833 | 0.40833 | 0.0 | 85.05 Neigh | 0.0037024 | 0.0037024 | 0.0037024 | 0.0 | 0.77 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 2.52 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.11 Other | | 0.05528 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582578 -410.3559 -410.3559 -26.653725 -5.4089209 -27.530381 -47.021873 -410.3559 0 1582600 -410.35592 -410.35592 -4.3226982 -1.8149854 3.4133137 -14.566423 -410.35592 0 1582700 -410.35592 -410.35592 0.650544 1.0021932 0.42564173 0.52379709 -410.35592 0 1582800 -410.35592 -410.35592 -0.21237747 -0.12748004 0.55628198 -1.0659343 -410.35592 0 1582900 -410.35592 -410.35592 -0.12104933 -0.22188177 -0.01895788 -0.12230834 -410.35592 0 1583000 -410.35592 -410.35592 -0.0024437682 -0.058047696 -0.0093675692 0.060083961 -410.35592 0 1583100 -410.35592 -410.35592 0.053125931 0.059650495 0.051839631 0.047887667 -410.35592 0 1583200 -410.35592 -410.35592 -0.0049147865 5.0308138e-05 0.0016464889 -0.016441157 -410.35592 0 1583300 -410.35592 -410.35592 0.0014089664 0.001809654 0.0010463722 0.0013708731 -410.35592 0 1583400 -410.35592 -410.35592 -1.0403819e-06 -3.5496745e-06 1.1973155e-06 -7.6878668e-07 -410.35592 0 1583500 -410.35592 -410.35592 -3.0275222e-08 -3.7369177e-08 -1.1500925e-08 -4.1955562e-08 -410.35592 0 1583560 -410.35592 -410.35592 -1.047736e-09 2.9489902e-09 -1.1400347e-09 -4.9521635e-09 -410.35592 0 Loop time of 1.30374 on 1 procs for 982 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355897042 -410.355920488 -410.355920488 Force two-norm initial, final = 0.0507212 6.48512e-12 Force max component initial, final = 0.0402303 4.23688e-12 Final line search alpha, max atom move = 1 4.23688e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 85.98 Neigh | 0.0031061 | 0.0031061 | 0.0031061 | 0.0 | 0.24 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 2.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.08 Other | | 0.1407 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583560 -410.3697 -410.3697 -79.473125 22.206908 -92.657462 -167.96882 -410.3697 0 1583600 -410.36986 -410.36986 -9.4721224 0.39368402 -11.600057 -17.209994 -410.36986 0 1583700 -410.36987 -410.36987 -0.33784603 -0.68634037 -0.749779 0.42258128 -410.36987 0 1583800 -410.36987 -410.36987 -0.04784019 -0.13031318 0.037765219 -0.050972613 -410.36987 0 1583900 -410.36987 -410.36987 -0.004733364 -0.0090511754 -0.0029688133 -0.0021801032 -410.36987 0 1584000 -410.36987 -410.36987 -1.4348338e-07 1.1598807e-06 4.2219705e-06 -5.8123014e-06 -410.36987 0 1584100 -410.36987 -410.36987 9.0417142e-09 5.733251e-09 3.5877288e-09 1.7804163e-08 -410.36987 0 1584200 -410.36987 -410.36987 -8.8476767e-09 -9.2788916e-09 -1.0354877e-08 -6.9092615e-09 -410.36987 0 1584214 -410.36987 -410.36987 8.8942732e-09 6.2331015e-09 8.2678433e-09 1.2181875e-08 -410.36987 0 Loop time of 0.533516 on 1 procs for 654 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369702031 -410.369866463 -410.369866463 Force two-norm initial, final = 0.172794 1.38057e-11 Force max component initial, final = 0.143705 1.04222e-11 Final line search alpha, max atom move = 1 1.04222e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45099 | 0.45099 | 0.45099 | 0.0 | 84.53 Neigh | 0.011369 | 0.011369 | 0.011369 | 0.0 | 2.13 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 2.68 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.11 Other | | 0.05611 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584214 -410.39403 -410.39403 -95.52465 122.30269 -150.76403 -258.11261 -410.39403 0 1584300 -410.3944 -410.3944 2.225784 5.1396536 1.1447247 0.39297363 -410.3944 0 1584400 -410.3944 -410.3944 -2.561776 -3.8149632 -2.0544409 -1.815924 -410.3944 0 1584500 -410.3944 -410.3944 -0.61805849 -0.67024952 -0.90204243 -0.28188352 -410.3944 0 1584600 -410.3944 -410.3944 0.64237408 0.90213145 0.25360088 0.77138991 -410.3944 0 1584700 -410.3944 -410.3944 0.002310842 -0.0011745727 0.013811632 -0.0057045333 -410.3944 0 1584800 -410.3944 -410.3944 5.3050498e-05 0.00029425925 0.00070733091 -0.00084243867 -410.3944 0 1584855 -410.3944 -410.3944 -1.0787014e-05 -8.0767706e-05 -2.1389085e-05 6.9795749e-05 -410.3944 0 Loop time of 0.799461 on 1 procs for 641 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39402937 -410.394402837 -410.394402837 Force two-norm initial, final = 0.286542 9.35467e-08 Force max component initial, final = 0.220812 6.90834e-08 Final line search alpha, max atom move = 1 6.90834e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67303 | 0.67303 | 0.67303 | 0.0 | 84.18 Neigh | 0.024185 | 0.024185 | 0.024185 | 0.0 | 3.03 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 3.73 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.08 Other | | 0.0717 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584855 -410.42573 -410.42573 -94.778867 235.93275 -201.39276 -318.87659 -410.42573 0 1584900 -410.4263 -410.4263 -4.3454811 -5.2629946 -3.9717612 -3.8016874 -410.4263 0 1585000 -410.42632 -410.42632 0.49575594 0.41471174 2.0568495 -0.98429337 -410.42632 0 1585100 -410.42632 -410.42632 0.43470162 1.046324 0.58648471 -0.32870387 -410.42632 0 1585200 -410.42632 -410.42632 -0.46246695 -0.52329016 -0.8003475 -0.063763189 -410.42632 0 1585300 -410.42632 -410.42632 0.017551649 0.015984388 0.016747826 0.019922734 -410.42632 0 1585400 -410.42632 -410.42632 -0.0033875622 -0.0037382726 -0.0022948572 -0.0041295568 -410.42632 0 1585500 -410.42632 -410.42632 9.4747458e-06 5.8009699e-06 8.8388159e-06 1.3784452e-05 -410.42632 0 1585507 -410.42632 -410.42632 -5.6307056e-05 -8.2936935e-05 -0.00012123066 3.524643e-05 -410.42632 0 Loop time of 0.468298 on 1 procs for 652 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425728774 -410.426316355 -410.426316355 Force two-norm initial, final = 0.391917 1.32487e-07 Force max component initial, final = 0.272774 1.03707e-07 Final line search alpha, max atom move = 1 1.03707e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37247 | 0.37247 | 0.37247 | 0.0 | 79.54 Neigh | 0.010481 | 0.010481 | 0.010481 | 0.0 | 2.24 Comm | 0.014637 | 0.014637 | 0.014637 | 0.0 | 3.13 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.12 Other | | 0.07002 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585507 -410.46119 -410.46119 -104.51277 295.18306 -251.98695 -356.73441 -410.46119 0 1585600 -410.46193 -410.46193 -1.2299474 0.92613901 -0.82989384 -3.7860873 -410.46193 0 1585700 -410.46194 -410.46194 0.19113523 -0.2991374 0.86994465 0.0025984353 -410.46194 0 1585800 -410.46194 -410.46194 1.2262047 1.591606 0.91158533 1.1754228 -410.46194 0 1585900 -410.46194 -410.46194 -0.0102852 -0.011398972 -0.01374653 -0.0057100963 -410.46194 0 1585961 -410.46194 -410.46194 -3.0672634e-05 1.6408652e-05 2.4465755e-05 -0.00013289231 -410.46194 0 Loop time of 0.686248 on 1 procs for 454 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461187584 -410.46194332 -410.46194332 Force two-norm initial, final = 0.463023 1.10435e-06 Force max component initial, final = 0.305136 2.21387e-07 Final line search alpha, max atom move = 1 2.21387e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56529 | 0.56529 | 0.56529 | 0.0 | 82.37 Neigh | 0.036933 | 0.036933 | 0.036933 | 0.0 | 5.38 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 1.89 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.08 Other | | 0.07043 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585961 -410.49607 -410.49607 -101.04204 341.18398 -294.95447 -349.35563 -410.49607 0 1586000 -410.49693 -410.49693 -37.044451 9.7326216 -77.399466 -43.466509 -410.49693 0 1586100 -410.497 -410.497 -5.2494013 -6.8292588 -9.3861524 0.46720747 -410.497 0 1586200 -410.49701 -410.49701 1.9209747 0.76792522 2.0707051 2.9242937 -410.49701 0 1586300 -410.49701 -410.49701 0.65814042 0.38981827 0.95292979 0.63167318 -410.49701 0 1586400 -410.49701 -410.49701 -0.70279805 -0.82356762 -0.47177324 -0.81305328 -410.49701 0 1586500 -410.49701 -410.49701 -0.017008875 -0.13297136 0.0011577094 0.080787024 -410.49701 0 1586600 -410.49701 -410.49701 0.030746293 0.18205209 -0.036256799 -0.053556411 -410.49701 0 1586700 -410.49701 -410.49701 0.00014352864 0.006340451 0.00086767862 -0.0067775437 -410.49701 0 1586722 -410.49701 -410.49701 9.7438073e-05 -0.0074912468 -0.0016100594 0.0093936204 -410.49701 0 Loop time of 1.12664 on 1 procs for 761 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496073042 -410.49700544 -410.49700544 Force two-norm initial, final = 0.498979 1.04e-05 Force max component initial, final = 0.298799 8.03515e-06 Final line search alpha, max atom move = 1 8.03515e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95328 | 0.95328 | 0.95328 | 0.0 | 84.61 Neigh | 0.047774 | 0.047774 | 0.047774 | 0.0 | 4.24 Comm | 0.035143 | 0.035143 | 0.035143 | 0.0 | 3.12 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.07 Other | | 0.08944 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586722 -410.52617 -410.52617 -80.204589 374.64895 -328.42894 -286.83378 -410.52617 0 1586800 -410.52683 -410.52683 5.2998017 3.0200227 8.5136103 4.3657722 -410.52683 0 1586900 -410.52685 -410.52685 -1.6231436 4.1056683 -10.126278 1.1511791 -410.52685 0 1587000 -410.52685 -410.52685 -1.4814704 -0.044532654 -2.9453399 -1.4545388 -410.52685 0 1587100 -410.52685 -410.52685 -0.052102952 0.14091038 -0.12416502 -0.17305422 -410.52685 0 1587200 -410.52685 -410.52685 2.4337773e-06 0.00016580681 0.001330368 -0.0014888735 -410.52685 0 1587279 -410.52685 -410.52685 -1.3727101e-05 -7.4340786e-06 -0.00010139671 6.7649485e-05 -410.52685 0 Loop time of 0.784287 on 1 procs for 557 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526170713 -410.526850248 -410.526850248 Force two-norm initial, final = 0.499565 1.08304e-07 Force max component initial, final = 0.320395 8.67243e-08 Final line search alpha, max atom move = 1 8.67243e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61496 | 0.61496 | 0.61496 | 0.0 | 78.41 Neigh | 0.029417 | 0.029417 | 0.029417 | 0.0 | 3.75 Comm | 0.04581 | 0.04581 | 0.04581 | 0.0 | 5.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.07 Other | | 0.09344 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587279 -410.54545 -410.54545 -45.690068 383.93208 -348.49593 -172.50636 -410.54545 0 1587300 -410.54572 -410.54572 10.237056 42.678635 21.643809 -33.611275 -410.54572 0 1587400 -410.54574 -410.54574 -0.10283165 -0.030834222 -0.064016591 -0.21364412 -410.54574 0 1587500 -410.54574 -410.54574 0.31523017 0.51326277 0.088055231 0.34437252 -410.54574 0 1587600 -410.54574 -410.54574 0.0031924818 -0.00044780754 0.0072263788 0.002798874 -410.54574 0 1587700 -410.54574 -410.54574 5.1605359e-06 1.0374656e-05 2.2295319e-07 4.8839988e-06 -410.54574 0 1587783 -410.54574 -410.54574 -1.6766291e-08 4.6760738e-08 -5.3687344e-09 -9.1690877e-08 -410.54574 0 Loop time of 0.690958 on 1 procs for 504 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545449514 -410.545741546 -410.545741546 Force two-norm initial, final = 0.470629 8.84005e-11 Force max component initial, final = 0.328302 7.84098e-11 Final line search alpha, max atom move = 1 7.84098e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59281 | 0.59281 | 0.59281 | 0.0 | 85.80 Neigh | 0.0097537 | 0.0097537 | 0.0097537 | 0.0 | 1.41 Comm | 0.011948 | 0.011948 | 0.011948 | 0.0 | 1.73 Output | 0.0083663 | 0.0083663 | 0.0083663 | 0.0 | 1.21 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.07 Other | | 0.06757 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587783 -410.54729 -410.54729 -3.3598204 357.42863 -351.6278 -15.880292 -410.54729 0 1587800 -410.54739 -410.54739 -1.8156997 -1.259158 -1.8394554 -2.3484858 -410.54739 0 1587900 -410.54739 -410.54739 0.95102618 -1.0673265 1.382635 2.5377701 -410.54739 0 1588000 -410.54739 -410.54739 0.72044678 0.24566448 1.4787918 0.43688402 -410.54739 0 1588100 -410.54739 -410.54739 0.35456133 0.6845681 0.018278736 0.36083716 -410.54739 0 1588200 -410.54739 -410.54739 0.061604293 0.17822312 0.35462775 -0.34803799 -410.54739 0 1588300 -410.54739 -410.54739 0.00025405644 0.00072813001 0.00077184628 -0.00073780698 -410.54739 0 1588400 -410.54739 -410.54739 -2.3051143e-05 2.9801964e-05 -5.9356019e-05 -3.9599374e-05 -410.54739 0 1588500 -410.54739 -410.54739 -1.1934727e-07 -1.0886041e-07 -6.3009359e-08 -1.8617203e-07 -410.54739 0 1588600 -410.54739 -410.54739 1.2264781e-09 8.7845589e-10 1.4493698e-09 1.3516086e-09 -410.54739 0 1588684 -410.54739 -410.54739 -2.1161732e-09 -2.3998463e-10 -5.6523347e-10 -5.5433017e-09 -410.54739 0 Loop time of 0.851269 on 1 procs for 901 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.547285961 -410.547394702 -410.547394702 Force two-norm initial, final = 0.429278 5.05805e-12 Force max component initial, final = 0.305628 4.73996e-12 Final line search alpha, max atom move = 1 4.73996e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73174 | 0.73174 | 0.73174 | 0.0 | 85.96 Neigh | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.15 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.44 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.12 Other | | 0.09628 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588684 -410.5268 -410.5268 102.47735 337.68447 -328.88516 298.63275 -410.5268 0 1588700 -410.52723 -410.52723 24.383641 -15.878942 52.99078 36.039087 -410.52723 0 1588800 -410.52731 -410.52731 2.5093406 10.908098 9.3909154 -12.770991 -410.52731 0 1588900 -410.52731 -410.52731 2.4766076 1.1070875 2.6435247 3.6792106 -410.52731 0 1589000 -410.52731 -410.52731 0.32621187 -0.0084892783 -0.37889639 1.3660213 -410.52731 0 1589100 -410.52731 -410.52731 0.040821194 -0.007139738 0.023658326 0.105945 -410.52731 0 1589200 -410.52731 -410.52731 -6.7513212e-05 -0.0017191156 0.0028194862 -0.0013029103 -410.52731 0 1589300 -410.52731 -410.52731 -5.9834122e-05 9.8529805e-05 -1.7341805e-05 -0.00026069036 -410.52731 0 1589400 -410.52731 -410.52731 9.4838514e-07 1.5431951e-06 1.3891886e-06 -8.7228269e-08 -410.52731 0 1589468 -410.52731 -410.52731 -1.4255778e-09 1.552621e-08 1.1490867e-09 -2.095203e-08 -410.52731 0 Loop time of 0.685512 on 1 procs for 784 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526796623 -410.52731018 -410.52731018 Force two-norm initial, final = 0.483067 2.89755e-11 Force max component initial, final = 0.288744 1.79142e-11 Final line search alpha, max atom move = 1 1.79142e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59521 | 0.59521 | 0.59521 | 0.0 | 86.83 Neigh | 0.013591 | 0.013591 | 0.013591 | 0.0 | 1.98 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 2.66 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.11 Other | | 0.05755 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589468 -410.48125 -410.48125 178.17101 262.66702 -292.63717 564.48319 -410.48125 0 1589500 -410.4826 -410.4826 4.842486 91.121387 28.500719 -105.09465 -410.4826 0 1589600 -410.48272 -410.48272 -6.7821425 -3.8503631 -8.069395 -8.4266694 -410.48272 0 1589700 -410.48272 -410.48272 0.023194123 -0.18650791 -0.32447317 0.58056345 -410.48272 0 1589800 -410.48272 -410.48272 0.24629107 0.15403153 0.30260712 0.28223457 -410.48272 0 1589900 -410.48272 -410.48272 0.019304324 0.033474218 0.021681841 0.0027569133 -410.48272 0 1590000 -410.48272 -410.48272 0.0071570204 0.0043338151 0.0026045916 0.014532655 -410.48272 0 1590042 -410.48272 -410.48272 0.011700621 0.016874472 0.026621908 -0.0083945174 -410.48272 0 Loop time of 0.461554 on 1 procs for 574 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.481249136 -410.482724869 -410.482724869 Force two-norm initial, final = 0.606202 3.80557e-05 Force max component initial, final = 0.482709 2.27744e-05 Final line search alpha, max atom move = 1 2.27744e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33686 | 0.33686 | 0.33686 | 0.0 | 72.98 Neigh | 0.026768 | 0.026768 | 0.026768 | 0.0 | 5.80 Comm | 0.039697 | 0.039697 | 0.039697 | 0.0 | 8.60 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.13 Other | | 0.05748 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590042 -410.41207 -410.41207 207.48588 140.62921 -250.91924 732.74766 -410.41207 0 1590100 -410.4148 -410.4148 1.2716808 -4.236361 27.131982 -19.080578 -410.4148 0 1590200 -410.41485 -410.41485 -0.045559385 -1.9233829 3.9527879 -2.1660832 -410.41485 0 1590300 -410.41485 -410.41485 -0.16339155 0.044287741 -0.42531481 -0.10914759 -410.41485 0 1590400 -410.41485 -410.41485 -0.32465158 -0.17072561 -0.47890182 -0.32432732 -410.41485 0 1590500 -410.41485 -410.41485 -0.00010036366 0.00019405322 0.00010360104 -0.00059874523 -410.41485 0 1590514 -410.41485 -410.41485 -2.4308302e-05 -8.8153175e-06 -5.7240587e-06 -5.8385528e-05 -410.41485 0 Loop time of 0.634242 on 1 procs for 472 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412073801 -410.414854166 -410.414854166 Force two-norm initial, final = 0.70618 5.62612e-08 Force max component initial, final = 0.62668 4.9924e-08 Final line search alpha, max atom move = 1 4.9924e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49546 | 0.49546 | 0.49546 | 0.0 | 78.12 Neigh | 0.056529 | 0.056529 | 0.056529 | 0.0 | 8.91 Comm | 0.044913 | 0.044913 | 0.044913 | 0.0 | 7.08 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.08 Other | | 0.03675 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590514 -410.32303 -410.32303 272.66544 47.16481 -198.0285 968.86001 -410.32303 0 1590600 -410.32756 -410.32756 -32.929295 -54.133651 -26.899028 -17.755206 -410.32756 0 1590700 -410.32761 -410.32761 1.0695983 0.77574355 1.0489393 1.3841119 -410.32761 0 1590800 -410.32761 -410.32761 -0.57780558 -0.93653615 -0.11093738 -0.6859432 -410.32761 0 1590900 -410.32761 -410.32761 0.19645738 -0.29274587 0.41555989 0.46655813 -410.32761 0 1591000 -410.32761 -410.32761 0.029233595 0.071190103 0.040070362 -0.02355968 -410.32761 0 1591100 -410.32761 -410.32761 -0.0056003929 -0.011924679 -0.019274292 0.014397792 -410.32761 0 1591200 -410.32761 -410.32761 0.00030529216 4.7950954e-05 0.002314341 -0.0014464155 -410.32761 0 1591284 -410.32761 -410.32761 -7.2084418e-09 2.6821237e-09 3.7689027e-08 -6.1996476e-08 -410.32761 0 Loop time of 1.04615 on 1 procs for 770 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32303393 -410.327614273 -410.327614273 Force two-norm initial, final = 0.890616 1.46685e-10 Force max component initial, final = 0.828744 5.30177e-11 Final line search alpha, max atom move = 1 5.30177e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88162 | 0.88162 | 0.88162 | 0.0 | 84.27 Neigh | 0.030159 | 0.030159 | 0.030159 | 0.0 | 2.88 Comm | 0.050806 | 0.050806 | 0.050806 | 0.0 | 4.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.08275 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591284 -410.22145 -410.22145 319.72834 -37.910275 -145.87171 1142.967 -410.22145 0 1591300 -410.22679 -410.22679 23.084404 43.736322 -78.479056 103.99595 -410.22679 0 1591400 -410.22753 -410.22753 8.9402071 12.660454 1.9469727 12.213195 -410.22753 0 1591500 -410.22755 -410.22755 1.0925789 1.1312346 0.064107145 2.082395 -410.22755 0 1591600 -410.22755 -410.22755 -0.89710579 -0.89553964 -0.7939557 -1.001822 -410.22755 0 1591700 -410.22755 -410.22755 0.34986981 0.0038598274 0.56107601 0.48467361 -410.22755 0 1591800 -410.22755 -410.22755 -0.001036775 -0.0023518107 -0.0010696841 0.00031116988 -410.22755 0 1591805 -410.22755 -410.22755 0.011866973 0.013404735 0.010006734 0.012189449 -410.22755 0 Loop time of 0.749141 on 1 procs for 521 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221451653 -410.227548629 -410.227548629 Force two-norm initial, final = 1.03684 1.77581e-05 Force max component initial, final = 0.977881 1.14737e-05 Final line search alpha, max atom move = 1 1.14737e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62217 | 0.62217 | 0.62217 | 0.0 | 83.05 Neigh | 0.060152 | 0.060152 | 0.060152 | 0.0 | 8.03 Comm | 0.013306 | 0.013306 | 0.013306 | 0.0 | 1.78 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.08 Other | | 0.05278 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591805 -410.1152 -410.1152 399.11466 -40.888324 -54.403876 1292.6362 -410.1152 0 1591900 -410.12297 -410.12297 15.070518 20.179014 9.7173879 15.315152 -410.12297 0 1592000 -410.12298 -410.12298 -5.9554147 -9.571222 -2.629763 -5.665259 -410.12298 0 1592100 -410.12298 -410.12298 0.73648753 0.51108706 1.1018023 0.59657327 -410.12298 0 1592200 -410.12298 -410.12298 0.015118485 0.014799923 0.014689082 0.015866448 -410.12298 0 1592300 -410.12298 -410.12298 0.00059596889 -0.0010303915 -0.0018625564 0.0046808547 -410.12298 0 1592400 -410.12298 -410.12298 0.0042565875 0.0071832835 0.0054680717 0.0001184074 -410.12298 0 1592435 -410.12298 -410.12298 -0.00040455124 -0.00072802162 6.2028688e-05 -0.0005476608 -410.12298 0 Loop time of 0.935532 on 1 procs for 630 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.115200265 -410.122979988 -410.122979988 Force two-norm initial, final = 1.16186 1.04609e-06 Force max component initial, final = 1.10622 6.23394e-07 Final line search alpha, max atom move = 1 6.23394e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75487 | 0.75487 | 0.75487 | 0.0 | 80.69 Neigh | 0.070197 | 0.070197 | 0.070197 | 0.0 | 7.50 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 1.75 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.09329 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592435 -410.01276 -410.01276 378.92476 -153.84362 -42.129155 1332.7471 -410.01276 0 1592500 -410.02 -410.02 -37.557449 14.152381 -101.37526 -25.449465 -410.02 0 1592600 -410.02014 -410.02014 0.92268105 -2.1397952 0.3293073 4.578531 -410.02014 0 1592700 -410.02014 -410.02014 -2.9761759 -3.2160012 -1.8861422 -3.8263841 -410.02014 0 1592800 -410.02014 -410.02014 0.60826241 0.1279269 0.98513771 0.71172261 -410.02014 0 1592900 -410.02014 -410.02014 0.23140484 -0.0055618834 0.090107812 0.6096686 -410.02014 0 1593000 -410.02014 -410.02014 0.28368316 0.4336479 0.18834716 0.22905442 -410.02014 0 1593100 -410.02014 -410.02014 0.21382623 0.23035993 0.26117413 0.14994463 -410.02014 0 1593200 -410.02014 -410.02014 -0.0032502248 -0.0069677067 -0.0036106948 0.0008277272 -410.02014 0 1593300 -410.02014 -410.02014 -9.5222903e-05 -0.00048318587 -0.00036152335 0.00055904052 -410.02014 0 1593400 -410.02014 -410.02014 -9.6407871e-07 -1.1891561e-06 -8.0290673e-07 -9.0017333e-07 -410.02014 0 1593500 -410.02014 -410.02014 -5.4758429e-08 3.08022e-09 8.6287767e-08 -2.5364327e-07 -410.02014 0 1593600 -410.02014 -410.02014 4.7868323e-09 9.0111551e-09 -2.7522644e-10 5.6245683e-09 -410.02014 0 1593700 -410.02014 -410.02014 5.2377036e-09 7.562008e-09 -7.0329884e-12 8.1581359e-09 -410.02014 0 1593748 -410.02014 -410.02014 7.460106e-10 9.2476606e-10 8.5300102e-10 4.6026473e-10 -410.02014 0 Loop time of 0.999873 on 1 procs for 1313 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012763114 -410.020137596 -410.020137596 Force two-norm initial, final = 1.19998 1.79311e-12 Force max component initial, final = 1.14096 7.92151e-13 Final line search alpha, max atom move = 1 7.92151e-13 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82595 | 0.82595 | 0.82595 | 0.0 | 82.61 Neigh | 0.03284 | 0.03284 | 0.03284 | 0.0 | 3.28 Comm | 0.033314 | 0.033314 | 0.033314 | 0.0 | 3.33 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.03 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.15 Other | | 0.1061 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593748 -409.9162 -409.9162 374.34376 -108.29022 -8.2612231 1239.5827 -409.9162 0 1593800 -409.92265 -409.92265 10.61767 11.636718 -3.4505461 23.666838 -409.92265 0 1593900 -409.92282 -409.92282 3.0392033 3.0046129 3.6693862 2.4436109 -409.92282 0 1594000 -409.92282 -409.92282 -0.52682209 -1.5519891 -0.092002258 0.063525112 -409.92282 0 1594100 -409.92282 -409.92282 -0.19697406 -0.66864486 -0.43690652 0.51462918 -409.92282 0 1594200 -409.92282 -409.92282 0.4336657 0.81245611 0.64138305 -0.15284206 -409.92282 0 1594300 -409.92282 -409.92282 0.12606517 0.24851989 0.079733557 0.049942049 -409.92282 0 1594400 -409.92282 -409.92282 0.021442117 0.016285819 0.01082404 0.037216491 -409.92282 0 1594500 -409.92282 -409.92282 0.00040309832 -0.0021079398 -0.0019892581 0.0053064929 -409.92282 0 1594532 -409.92282 -409.92282 4.8923096e-06 2.088673e-06 -1.3944174e-05 2.653243e-05 -409.92282 0 Loop time of 1.08473 on 1 procs for 784 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916204214 -409.922819449 -409.922819449 Force two-norm initial, final = 1.11594 1.54308e-07 Force max component initial, final = 1.06156 2.98806e-08 Final line search alpha, max atom move = 1 2.98806e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88708 | 0.88708 | 0.88708 | 0.0 | 81.78 Neigh | 0.037619 | 0.037619 | 0.037619 | 0.0 | 3.47 Comm | 0.053359 | 0.053359 | 0.053359 | 0.0 | 4.92 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.1057 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594532 -409.82875 -409.82875 304.811 -190.95591 -19.727223 1125.1161 -409.82875 0 1594600 -409.83407 -409.83407 5.3413765 -21.591078 38.500082 -0.88487411 -409.83407 0 1594700 -409.83413 -409.83413 -0.10408668 -0.49833288 -0.0023818752 0.18845472 -409.83413 0 1594800 -409.83414 -409.83414 0.056560389 0.56771101 -0.31014571 -0.087884139 -409.83414 0 1594900 -409.83414 -409.83414 -0.00031605285 0.0027570884 -0.0033552366 -0.00035001036 -409.83414 0 1595000 -409.83414 -409.83414 -9.91351e-06 -7.1458612e-06 -6.9517022e-06 -1.5642967e-05 -409.83414 0 1595100 -409.83414 -409.83414 2.3476806e-10 -8.6676565e-09 -1.7392654e-08 2.6764615e-08 -409.83414 0 1595133 -409.83414 -409.83414 -2.4555035e-09 1.1815787e-09 1.7744475e-09 -1.0322537e-08 -409.83414 0 Loop time of 0.795651 on 1 procs for 601 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.828753407 -409.834135355 -409.834135355 Force two-norm initial, final = 1.02177 9.64187e-12 Force max component initial, final = 0.963866 8.84166e-12 Final line search alpha, max atom move = 1 8.84166e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58269 | 0.58269 | 0.58269 | 0.0 | 73.23 Neigh | 0.08718 | 0.08718 | 0.08718 | 0.0 | 10.96 Comm | 0.042318 | 0.042318 | 0.042318 | 0.0 | 5.32 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.07 Other | | 0.0828 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595133 -409.75122 -409.75122 273.81539 -180.9089 -4.7102885 1007.0654 -409.75122 0 1595200 -409.75546 -409.75546 3.7358059 -2.6950203 40.154422 -26.251985 -409.75546 0 1595300 -409.75549 -409.75549 -0.85156838 -5.2252937 -1.4989167 4.1695053 -409.75549 0 1595400 -409.75549 -409.75549 0.091223935 -0.22702226 0.10943826 0.39125581 -409.75549 0 1595500 -409.75549 -409.75549 0.027820573 0.018868779 0.049629761 0.01496318 -409.75549 0 1595600 -409.75549 -409.75549 1.955686e-05 4.5870709e-05 5.2320863e-05 -3.9520992e-05 -409.75549 0 1595700 -409.75549 -409.75549 2.6513759e-06 2.9087106e-06 2.22776e-06 2.8176572e-06 -409.75549 0 1595800 -409.75549 -409.75549 4.4432451e-08 2.5171548e-08 6.4064272e-08 4.4061534e-08 -409.75549 0 1595900 -409.75549 -409.75549 -2.1391889e-09 -9.7349325e-09 9.9517642e-10 2.3221895e-09 -409.75549 0 1595986 -409.75549 -409.75549 -2.0806422e-09 -2.2072443e-09 -2.217954e-09 -1.8167284e-09 -409.75549 0 Loop time of 1.0721 on 1 procs for 853 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.751222276 -409.755494928 -409.755494928 Force two-norm initial, final = 0.915219 3.34427e-12 Force max component initial, final = 0.862991 1.90111e-12 Final line search alpha, max atom move = 1 1.90111e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90016 | 0.90016 | 0.90016 | 0.0 | 83.96 Neigh | 0.022439 | 0.022439 | 0.022439 | 0.0 | 2.09 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 2.01 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.09 Other | | 0.1268 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595986 -409.68533 -409.68533 257.56126 -151.30586 45.763329 878.22631 -409.68533 0 1596000 -409.68802 -409.68802 -52.399292 51.430572 -47.451803 -161.17664 -409.68802 0 1596100 -409.68856 -409.68856 12.285543 11.44459 15.581074 9.8309652 -409.68856 0 1596200 -409.68856 -409.68856 1.0197898 0.54325036 0.67291236 1.8432068 -409.68856 0 1596300 -409.68856 -409.68856 0.84125855 0.46293847 0.96214827 1.0986889 -409.68856 0 1596400 -409.68856 -409.68856 0.079144527 0.53837444 -0.22597266 -0.074968192 -409.68856 0 1596500 -409.68856 -409.68856 -0.31882323 -0.33041541 -0.3844639 -0.24159037 -409.68856 0 1596600 -409.68856 -409.68856 -0.005757767 0.032755953 -0.011779031 -0.038250223 -409.68856 0 1596700 -409.68856 -409.68856 0.0053203977 0.004168793 0.0039963923 0.0077960077 -409.68856 0 1596800 -409.68856 -409.68856 6.1347702e-07 1.0332721e-07 -2.4139096e-06 4.1510135e-06 -409.68856 0 1596900 -409.68856 -409.68856 1.2051067e-08 -7.0849316e-10 1.2795933e-08 2.406576e-08 -409.68856 0 1596960 -409.68856 -409.68856 7.4974696e-11 -3.1831202e-09 2.7676553e-09 6.4038901e-10 -409.68856 0 Loop time of 0.846589 on 1 procs for 974 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.685333175 -409.688562306 -409.688562306 Force two-norm initial, final = 0.797688 1.02769e-11 Force max component initial, final = 0.752793 2.72961e-12 Final line search alpha, max atom move = 1 2.72961e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69333 | 0.69333 | 0.69333 | 0.0 | 81.90 Neigh | 0.021684 | 0.021684 | 0.021684 | 0.0 | 2.56 Comm | 0.052909 | 0.052909 | 0.052909 | 0.0 | 6.25 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.12 Other | | 0.07744 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 57 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596960 -409.63239 -409.63239 209.87512 -123.59177 38.780916 714.43622 -409.63239 0 1597000 -409.63447 -409.63447 13.260076 8.3223244 -3.7563384 35.214241 -409.63447 0 1597100 -409.63454 -409.63454 0.74653588 1.5839514 0.44053478 0.21512146 -409.63454 0 1597200 -409.63454 -409.63454 0.74019041 0.72595085 0.25729399 1.2373264 -409.63454 0 1597300 -409.63454 -409.63454 0.25761917 0.26000702 0.037767814 0.47508268 -409.63454 0 1597400 -409.63454 -409.63454 -1.322658 -0.861403 -0.67488781 -2.4316831 -409.63454 0 1597484 -409.63454 -409.63454 -0.032133737 -0.029876761 -0.032751329 -0.033773122 -409.63454 0 Loop time of 0.749421 on 1 procs for 524 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.632387902 -409.634541856 -409.634541856 Force two-norm initial, final = 0.648898 4.91565e-05 Force max component initial, final = 0.61256 2.89554e-05 Final line search alpha, max atom move = 1 2.89554e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61573 | 0.61573 | 0.61573 | 0.0 | 82.16 Neigh | 0.036771 | 0.036771 | 0.036771 | 0.0 | 4.91 Comm | 0.041263 | 0.041263 | 0.041263 | 0.0 | 5.51 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.05499 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597484 -409.59188 -409.59188 147.64538 -97.357681 6.1852079 534.1086 -409.59188 0 1597500 -409.59293 -409.59293 63.618654 125.2066 19.224511 46.424849 -409.59293 0 1597600 -409.59309 -409.59309 8.3262083 5.8963842 13.870188 5.2120531 -409.59309 0 1597700 -409.59309 -409.59309 0.27961506 -0.12682196 0.10219106 0.86347607 -409.59309 0 1597800 -409.59309 -409.59309 -0.054791975 -0.02791104 -0.080130456 -0.05633443 -409.59309 0 1597900 -409.59309 -409.59309 0.001060721 -0.000444586 0.0048513661 -0.0012246171 -409.59309 0 1598000 -409.59309 -409.59309 8.1649871e-06 0.00040271146 -0.00056234479 0.0001841283 -409.59309 0 1598100 -409.59309 -409.59309 9.2939983e-06 5.4971301e-06 7.2623025e-06 1.5122562e-05 -409.59309 0 1598200 -409.59309 -409.59309 -1.3163899e-08 -8.9808039e-09 -3.3188273e-08 2.6773796e-09 -409.59309 0 1598300 -409.59309 -409.59309 -1.3036375e-08 -4.1075996e-09 5.2651805e-10 -3.5528044e-08 -409.59309 0 1598316 -409.59309 -409.59309 -9.8850088e-10 -3.5550162e-09 -1.0173608e-08 1.0763121e-08 -409.59309 0 Loop time of 0.912611 on 1 procs for 832 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.591883357 -409.593093342 -409.593093342 Force two-norm initial, final = 0.48507 2.55393e-11 Force max component initial, final = 0.458048 9.22988e-12 Final line search alpha, max atom move = 1 9.22988e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72965 | 0.72965 | 0.72965 | 0.0 | 79.95 Neigh | 0.034389 | 0.034389 | 0.034389 | 0.0 | 3.77 Comm | 0.036933 | 0.036933 | 0.036933 | 0.0 | 4.05 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.09 Other | | 0.1106 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598316 -409.56378 -409.56378 102.6194 -61.403877 6.8307419 362.43134 -409.56378 0 1598400 -409.56434 -409.56434 -7.6369655 5.5688298 -23.282464 -5.1972621 -409.56434 0 1598500 -409.56434 -409.56434 9.7072753 5.8263599 11.348364 11.947101 -409.56434 0 1598600 -409.56434 -409.56434 -0.048751958 -0.14369018 -0.00065731648 -0.0019083803 -409.56434 0 1598700 -409.56434 -409.56434 -0.13325742 -0.0087681547 -0.29023425 -0.10076986 -409.56434 0 1598800 -409.56434 -409.56434 -3.2115864e-05 -3.4699642e-05 -2.8841145e-05 -3.2806805e-05 -409.56434 0 1598900 -409.56434 -409.56434 -1.0806849e-07 -3.3982682e-07 6.429699e-08 -4.8675659e-08 -409.56434 0 1599000 -409.56434 -409.56434 7.1561845e-09 2.4717264e-09 2.9963484e-09 1.6000479e-08 -409.56434 0 1599031 -409.56434 -409.56434 1.0137796e-09 -3.6036229e-09 -1.7870168e-09 8.4319786e-09 -409.56434 0 Loop time of 1.06212 on 1 procs for 715 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.56377821 -409.564344749 -409.564344749 Force two-norm initial, final = 0.328594 8.61666e-12 Force max component initial, final = 0.310869 7.23214e-12 Final line search alpha, max atom move = 1 7.23214e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82395 | 0.82395 | 0.82395 | 0.0 | 77.58 Neigh | 0.037419 | 0.037419 | 0.037419 | 0.0 | 3.52 Comm | 0.078122 | 0.078122 | 0.078122 | 0.0 | 7.36 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.07 Other | | 0.1217 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14596 Ave neighs/atom = 125.828 Neighbor list builds = 51 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599031 -409.54931 -409.54931 50.937558 42.729302 -74.80439 184.88776 -409.54931 0 1599100 -409.54947 -409.54947 5.2546767 12.138482 5.5386594 -1.9131112 -409.54947 0 1599200 -409.54947 -409.54947 -0.46782382 -0.76357943 1.0066216 -1.6465137 -409.54947 0 1599300 -409.54947 -409.54947 -0.0055316912 0.26663663 -0.32043232 0.03720061 -409.54947 0 1599400 -409.54947 -409.54947 -0.028533822 0.22276644 -0.011171831 -0.29719607 -409.54947 0 1599500 -409.54947 -409.54947 -0.0025187415 -0.0041997791 -0.0014427599 -0.0019136856 -409.54947 0 1599600 -409.54947 -409.54947 -1.4380612e-05 -4.7434555e-05 8.2326573e-05 -7.8033853e-05 -409.54947 0 1599700 -409.54947 -409.54947 -1.8265443e-07 -2.7106185e-07 -1.6721845e-07 -1.0968299e-07 -409.54947 0 1599800 -409.54947 -409.54947 2.2363578e-08 2.6549303e-08 1.3800316e-08 2.6741116e-08 -409.54947 0 1599856 -409.54947 -409.54947 4.7263146e-09 1.147318e-08 -3.7371864e-10 3.0794824e-09 -409.54947 0 Loop time of 1.15074 on 1 procs for 825 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549312232 -409.549469373 -409.549469373 Force two-norm initial, final = 0.181483 1.04697e-11 Force max component initial, final = 0.158602 9.84217e-12 Final line search alpha, max atom move = 1 9.84217e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96994 | 0.96994 | 0.96994 | 0.0 | 84.29 Neigh | 0.0096624 | 0.0096624 | 0.0096624 | 0.0 | 0.84 Comm | 0.020168 | 0.020168 | 0.020168 | 0.0 | 1.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.08 Other | | 0.1499 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599856 -409.54867 -409.54867 6.0742656 1.8676482 3.1769044 13.178244 -409.54867 0 1599900 -409.54869 -409.54869 -6.0327099 -5.5120262 -2.2266777 -10.359426 -409.54869 0 1600000 -409.54869 -409.54869 0.08359958 0.20084576 -0.0088548219 0.058807799 -409.54869 0 1600100 -409.54869 -409.54869 0.054686582 0.10943318 0.32134208 -0.26671551 -409.54869 0 1600200 -409.54869 -409.54869 0.16633699 0.10096978 0.26896501 0.12907618 -409.54869 0 1600300 -409.54869 -409.54869 -0.00049527194 5.4093247e-05 0.00046959304 -0.0020095021 -409.54869 0 1600400 -409.54869 -409.54869 -2.495844e-06 -6.4452003e-05 -1.1944347e-05 6.8908818e-05 -409.54869 0 1600500 -409.54869 -409.54869 1.7157345e-05 1.3762163e-05 1.7645211e-05 2.006466e-05 -409.54869 0 1600600 -409.54869 -409.54869 1.3924754e-08 4.5040151e-08 -2.8564827e-08 2.5298938e-08 -409.54869 0 1600700 -409.54869 -409.54869 -9.3925983e-08 -2.4692982e-07 -3.1129658e-08 -3.7184755e-09 -409.54869 0 1600776 -409.54869 -409.54869 7.5685896e-09 8.9826924e-09 6.1417071e-09 7.5813693e-09 -409.54869 0 Loop time of 1.26944 on 1 procs for 920 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.548674225 -409.548685902 -409.548685902 Force two-norm initial, final = 0.0175985 1.39915e-11 Force max component initial, final = 0.0113053 7.70609e-12 Final line search alpha, max atom move = 1 7.70609e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0358 | 1.0358 | 1.0358 | 0.0 | 81.60 Neigh | 0.0043538 | 0.0043538 | 0.0043538 | 0.0 | 0.34 Comm | 0.050447 | 0.050447 | 0.050447 | 0.0 | 3.97 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.07 Other | | 0.1777 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600776 -409.56146 -409.56146 -44.945502 -42.438397 67.937662 -160.33577 -409.56146 0 1600800 -409.56156 -409.56156 5.1380412 -11.505946 17.473002 9.4470683 -409.56156 0 1600900 -409.56158 -409.56158 1.4526372 9.0318355 0.4939119 -5.1678358 -409.56158 0 1601000 -409.56158 -409.56158 0.1375627 0.26535972 -1.5260778 1.6734062 -409.56158 0 1601100 -409.56158 -409.56158 0.30215083 -0.16616465 0.69328198 0.37933515 -409.56158 0 1601200 -409.56158 -409.56158 0.048998795 0.037327551 0.039872057 0.069796779 -409.56158 0 1601300 -409.56158 -409.56158 0.0001666274 -0.00015918973 -2.7638355e-05 0.00068671029 -409.56158 0 1601400 -409.56158 -409.56158 3.7530286e-06 2.3569952e-05 2.412506e-05 -3.6435925e-05 -409.56158 0 1601500 -409.56158 -409.56158 2.160246e-08 -9.581619e-09 -4.09233e-08 1.153123e-07 -409.56158 0 1601554 -409.56158 -409.56158 5.3449093e-08 5.4911041e-08 3.9211336e-08 6.6224904e-08 -409.56158 0 Loop time of 0.898117 on 1 procs for 778 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.561456827 -409.561581415 -409.561581415 Force two-norm initial, final = 0.159405 9.42386e-11 Force max component initial, final = 0.137549 5.6814e-11 Final line search alpha, max atom move = 1 5.6814e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71788 | 0.71788 | 0.71788 | 0.0 | 79.93 Neigh | 0.06294 | 0.06294 | 0.06294 | 0.0 | 7.01 Comm | 0.020718 | 0.020718 | 0.020718 | 0.0 | 2.31 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.10 Other | | 0.09554 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601554 -409.58818 -409.58818 -94.408435 57.557765 -11.399186 -329.38388 -409.58818 0 1601600 -409.58865 -409.58865 3.6716213 5.5527554 7.6389594 -2.1768509 -409.58865 0 1601700 -409.58867 -409.58867 1.2939756 -2.371456 5.6357509 0.61763197 -409.58867 0 1601800 -409.58867 -409.58867 1.3944109 2.8034088 1.4624313 -0.082607331 -409.58867 0 1601900 -409.58867 -409.58867 -0.03010659 0.34756003 -0.48304618 0.045166378 -409.58867 0 1601953 -409.58867 -409.58867 0.083209311 0.115501 0.048719882 0.085407054 -409.58867 0 Loop time of 0.438189 on 1 procs for 399 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.588183234 -409.58867311 -409.58867311 Force two-norm initial, final = 0.298951 0.000144406 Force max component initial, final = 0.282558 9.90661e-05 Final line search alpha, max atom move = 1 9.90661e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33312 | 0.33312 | 0.33312 | 0.0 | 76.02 Neigh | 0.059104 | 0.059104 | 0.059104 | 0.0 | 13.49 Comm | 0.011 | 0.011 | 0.011 | 0.0 | 2.51 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.10 Other | | 0.03443 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601953 -409.62735 -409.62735 -135.75642 91.136784 -11.037231 -487.36883 -409.62735 0 1602000 -409.62839 -409.62839 2.3685312 2.2552584 4.8138469 0.036488238 -409.62839 0 1602100 -409.62843 -409.62843 0.11502346 0.98144182 -0.65562457 0.019253114 -409.62843 0 1602200 -409.62843 -409.62843 0.65522031 1.7770791 -0.7790734 0.96765524 -409.62843 0 1602300 -409.62843 -409.62843 -0.30818094 0.15880761 -0.73081548 -0.35253494 -409.62843 0 1602400 -409.62843 -409.62843 -0.043137186 -0.044690748 -0.041462678 -0.043258133 -409.62843 0 1602500 -409.62843 -409.62843 -0.00043912048 0.0026080567 0.00032387763 -0.0042492957 -409.62843 0 1602600 -409.62843 -409.62843 8.5832898e-06 7.1947644e-06 1.2541225e-05 6.0138798e-06 -409.62843 0 1602700 -409.62843 -409.62843 2.7572167e-06 3.0391848e-06 2.950871e-06 2.2815943e-06 -409.62843 0 1602800 -409.62843 -409.62843 -8.6060577e-09 -3.8614421e-09 -5.0994289e-09 -1.6857302e-08 -409.62843 0 1602809 -409.62843 -409.62843 -2.1327883e-09 -2.6278325e-09 -5.9162175e-09 2.1456852e-09 -409.62843 0 Loop time of 0.606915 on 1 procs for 856 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.627352079 -409.628427482 -409.628427482 Force two-norm initial, final = 0.442949 6.05961e-12 Force max component initial, final = 0.418039 5.07394e-12 Final line search alpha, max atom move = 1 5.07394e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49734 | 0.49734 | 0.49734 | 0.0 | 81.95 Neigh | 0.020752 | 0.020752 | 0.020752 | 0.0 | 3.42 Comm | 0.021156 | 0.021156 | 0.021156 | 0.0 | 3.49 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.15 Other | | 0.06657 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602809 -409.67884 -409.67884 -175.45549 119.89727 -8.961021 -637.30273 -409.67884 0 1602900 -409.6807 -409.6807 -22.397541 -30.013176 -14.980008 -22.199438 -409.6807 0 1603000 -409.6807 -409.6807 0.36616639 1.3552103 0.42580968 -0.68252084 -409.6807 0 1603100 -409.6807 -409.6807 -0.016476284 -0.074926055 -0.02303763 0.048534833 -409.6807 0 1603200 -409.6807 -409.6807 0.00011798181 -3.2810153e-05 0.00026218119 0.0001245744 -409.6807 0 1603300 -409.6807 -409.6807 2.8944506e-07 -3.4803528e-07 5.8415139e-07 6.3221906e-07 -409.6807 0 1603342 -409.6807 -409.6807 -3.8414309e-09 4.5799454e-08 -4.7749437e-08 -9.5743092e-09 -409.6807 0 Loop time of 0.653249 on 1 procs for 533 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.678842614 -409.680702793 -409.680702793 Force two-norm initial, final = 0.579302 6.67632e-11 Force max component initial, final = 0.546559 4.09435e-11 Final line search alpha, max atom move = 1 4.09435e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54175 | 0.54175 | 0.54175 | 0.0 | 82.93 Neigh | 0.021777 | 0.021777 | 0.021777 | 0.0 | 3.33 Comm | 0.030927 | 0.030927 | 0.030927 | 0.0 | 4.73 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.08 Other | | 0.05816 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603342 -409.74272 -409.74272 -261.16951 125.85928 -100.74146 -808.62635 -409.74272 0 1603400 -409.74565 -409.74565 -59.990539 -19.171685 -86.969226 -73.830708 -409.74565 0 1603500 -409.74576 -409.74576 -0.8729025 -1.0917461 1.6240334 -3.1509948 -409.74576 0 1603600 -409.74576 -409.74576 0.57814361 -1.3707015 0.11414344 2.9909889 -409.74576 0 1603700 -409.74576 -409.74576 0.053573507 0.099457652 -0.02321275 0.084475618 -409.74576 0 1603800 -409.74576 -409.74576 0.0064672173 0.0056128506 0.0074000741 0.0063887272 -409.74576 0 1603817 -409.74576 -409.74576 3.9876173e-05 -0.001766527 -0.004213041 0.0060991964 -409.74576 0 Loop time of 0.556773 on 1 procs for 475 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742722381 -409.745761794 -409.745761794 Force two-norm initial, final = 0.736663 7.61924e-06 Force max component initial, final = 0.693349 5.23002e-06 Final line search alpha, max atom move = 1 5.23002e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41097 | 0.41097 | 0.41097 | 0.0 | 73.81 Neigh | 0.073323 | 0.073323 | 0.073323 | 0.0 | 13.17 Comm | 0.011957 | 0.011957 | 0.011957 | 0.0 | 2.15 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.09 Other | | 0.05996 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603817 -409.81879 -409.81879 -248.01411 161.95959 -3.9922717 -902.00965 -409.81879 0 1603900 -409.82257 -409.82257 45.151143 92.72366 28.071584 14.658185 -409.82257 0 1604000 -409.82264 -409.82264 0.72431961 2.5762501 -4.2400322 3.836741 -409.82264 0 1604100 -409.82264 -409.82264 -0.014962574 0.12901016 -0.0012187379 -0.17267914 -409.82264 0 1604200 -409.82264 -409.82264 0.046204353 0.14250338 0.20749652 -0.21138684 -409.82264 0 1604300 -409.82264 -409.82264 0.001381483 -1.5043383e-05 0.002665921 0.0014935715 -409.82264 0 1604400 -409.82264 -409.82264 2.3849364e-05 8.1905292e-05 -1.687134e-05 6.5141407e-06 -409.82264 0 1604425 -409.82264 -409.82264 -4.9778544e-07 -6.1573048e-07 -3.0432022e-07 -5.7330561e-07 -409.82264 0 Loop time of 0.439888 on 1 procs for 608 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.818786834 -409.822640884 -409.822640884 Force two-norm initial, final = 0.819396 2.10001e-09 Force max component initial, final = 0.773207 5.27574e-10 Final line search alpha, max atom move = 1 5.27574e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35059 | 0.35059 | 0.35059 | 0.0 | 79.70 Neigh | 0.027273 | 0.027273 | 0.027273 | 0.0 | 6.20 Comm | 0.015637 | 0.015637 | 0.015637 | 0.0 | 3.55 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.15 Other | | 0.04563 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604425 -409.90556 -409.90556 -320.88394 141.31211 9.8762699 -1113.8402 -409.90556 0 1604500 -409.91093 -409.91093 -54.382905 1.1100535 -66.60255 -97.656218 -409.91093 0 1604600 -409.91104 -409.91104 3.8357618 0.96865777 3.3006792 7.2379483 -409.91104 0 1604700 -409.91104 -409.91104 0.73565277 0.4557345 0.91520144 0.83602236 -409.91104 0 1604800 -409.91104 -409.91104 -0.19935688 -0.096128034 -0.33488775 -0.16705485 -409.91104 0 1604900 -409.91104 -409.91104 0.00069458509 0.00080565178 0.0020997779 -0.00082167442 -409.91104 0 1605000 -409.91104 -409.91104 4.7571731e-06 9.5542487e-05 3.0444884e-05 -0.00011171585 -409.91104 0 1605100 -409.91104 -409.91104 5.9709426e-07 5.2315414e-07 6.8259203e-07 5.8553662e-07 -409.91104 0 1605200 -409.91104 -409.91104 4.536474e-08 3.4596062e-08 -1.2985519e-08 1.1448368e-07 -409.91104 0 1605300 -409.91104 -409.91104 6.7914226e-08 7.6489311e-08 6.432538e-08 6.2927987e-08 -409.91104 0 1605353 -409.91104 -409.91104 -6.5923928e-10 -1.292473e-09 -4.1306975e-10 -2.7217504e-10 -409.91104 0 Loop time of 0.8714 on 1 procs for 928 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905563372 -409.911043435 -409.911043435 Force two-norm initial, final = 0.999341 5.03131e-12 Force max component initial, final = 0.954527 1.15258e-12 Final line search alpha, max atom move = 1 1.15258e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.684 | 0.684 | 0.684 | 0.0 | 78.49 Neigh | 0.066732 | 0.066732 | 0.066732 | 0.0 | 7.66 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 2.88 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.11 Other | | 0.09449 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605353 -410.00331 -410.00331 -368.88129 98.214022 12.630178 -1217.4881 -410.00331 0 1605400 -410.00962 -410.00962 -111.08317 -52.632561 -199.64833 -80.968629 -410.00962 0 1605500 -410.00999 -410.00999 -0.40130536 -2.4185149 -6.6994824 7.9140813 -410.00999 0 1605600 -410.00999 -410.00999 0.51006167 4.2855519 0.69545155 -3.4508185 -410.00999 0 1605700 -410.00999 -410.00999 1.1808464 1.322444 1.5286491 0.691446 -410.00999 0 1605800 -410.00999 -410.00999 -0.046153208 -0.0082451356 -0.056268166 -0.073946324 -410.00999 0 1605863 -410.00999 -410.00999 -0.0026273499 0.0013283346 -0.0051628452 -0.0040475392 -410.00999 0 Loop time of 0.609583 on 1 procs for 510 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003311334 -410.009992942 -410.009992942 Force two-norm initial, final = 1.08809 6.88246e-06 Force max component initial, final = 1.043 4.42126e-06 Final line search alpha, max atom move = 1 4.42126e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49998 | 0.49998 | 0.49998 | 0.0 | 82.02 Neigh | 0.036529 | 0.036529 | 0.036529 | 0.0 | 5.99 Comm | 0.014465 | 0.014465 | 0.014465 | 0.0 | 2.37 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.05803 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605863 -410.10909 -410.10909 -315.67368 145.52816 53.782214 -1146.3314 -410.10909 0 1605900 -410.11529 -410.11529 65.776394 43.284277 87.354536 66.690368 -410.11529 0 1606000 -410.11558 -410.11558 -0.74002264 -2.2487375 -1.2809859 1.3096556 -410.11558 0 1606100 -410.11558 -410.11558 -0.79541849 0.61209174 -0.25668757 -2.7416596 -410.11558 0 1606200 -410.11558 -410.11558 -1.0416077 -1.1606469 -1.4259544 -0.53822175 -410.11558 0 1606300 -410.11558 -410.11558 0.1002055 0.1846827 0.023856992 0.092076817 -410.11558 0 1606400 -410.11558 -410.11558 0.00078649117 0.0030881684 -0.0026395591 0.0019108642 -410.11558 0 1606500 -410.11558 -410.11558 0.00023303378 0.00010083826 0.00053156516 6.669793e-05 -410.11558 0 1606600 -410.11558 -410.11558 -3.2903642e-06 -1.2148287e-05 5.7496326e-06 -3.4724383e-06 -410.11558 0 1606667 -410.11558 -410.11558 -7.8112076e-10 -2.716535e-08 1.2037936e-08 1.2784052e-08 -410.11558 0 Loop time of 0.680572 on 1 procs for 804 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109087466 -410.115583598 -410.115583598 Force two-norm initial, final = 1.03598 3.04828e-11 Force max component initial, final = 0.981661 2.32502e-11 Final line search alpha, max atom move = 1 2.32502e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53649 | 0.53649 | 0.53649 | 0.0 | 78.83 Neigh | 0.047498 | 0.047498 | 0.047498 | 0.0 | 6.98 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 5.25 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.11 Other | | 0.05994 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606667 -410.21601 -410.21601 -295.16698 100.32471 64.604501 -1050.4302 -410.21601 0 1606700 -410.22218 -410.22218 -102.43822 -125.58402 -83.30263 -98.428016 -410.22218 0 1606800 -410.22258 -410.22258 -1.8344387 -0.36578444 -1.5719421 -3.5655895 -410.22258 0 1606900 -410.22258 -410.22258 1.856074 1.1355762 3.1640822 1.2685636 -410.22258 0 1607000 -410.22258 -410.22258 1.0018104 0.94738653 1.1168719 0.9411727 -410.22258 0 1607100 -410.22258 -410.22258 -0.71519326 -0.36965713 -0.80588123 -0.97004143 -410.22258 0 1607200 -410.22258 -410.22258 -0.42578943 0.69509201 -1.7129801 -0.25948016 -410.22258 0 1607300 -410.22258 -410.22258 -0.18430892 0.089392068 0.24686941 -0.88918823 -410.22258 0 1607400 -410.22258 -410.22258 -0.011040564 0.017046865 -0.06268785 0.012519292 -410.22258 0 1607500 -410.22258 -410.22258 -0.00038002848 -0.00039375829 -0.00042365046 -0.00032267671 -410.22258 0 1607600 -410.22258 -410.22258 -3.824607e-06 -3.204143e-05 -8.6673916e-06 2.9235001e-05 -410.22258 0 1607700 -410.22258 -410.22258 -1.2894154e-07 -2.4541731e-07 -4.84224e-08 -9.2984904e-08 -410.22258 0 1607800 -410.22258 -410.22258 2.0355271e-08 2.8709535e-08 1.8167252e-08 1.4189025e-08 -410.22258 0 1607840 -410.22258 -410.22258 -9.7212185e-10 2.1579308e-09 2.0341359e-09 -7.1084323e-09 -410.22258 0 Loop time of 0.854279 on 1 procs for 1173 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.216012325 -410.222584572 -410.222584572 Force two-norm initial, final = 0.953976 6.94729e-12 Force max component initial, final = 0.899253 6.08672e-12 Final line search alpha, max atom move = 1 6.08672e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68672 | 0.68672 | 0.68672 | 0.0 | 80.39 Neigh | 0.0261 | 0.0261 | 0.0261 | 0.0 | 3.06 Comm | 0.030416 | 0.030416 | 0.030416 | 0.0 | 3.56 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.14 Other | | 0.1096 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607840 -410.32052 -410.32052 -262.31964 71.148414 123.39491 -981.50224 -410.32052 0 1607900 -410.32583 -410.32583 22.44331 -48.803991 44.875926 71.257995 -410.32583 0 1608000 -410.32597 -410.32597 -5.6867222 -6.7832582 0.55809188 -10.835 -410.32597 0 1608100 -410.32597 -410.32597 -1.5618944 -1.1101554 -0.44784475 -3.1276832 -410.32597 0 1608200 -410.32597 -410.32597 0.61484212 0.34069046 1.536025 -0.032189058 -410.32597 0 1608300 -410.32597 -410.32597 0.024129336 -0.26587454 0.34292052 -0.0046579738 -410.32597 0 1608400 -410.32597 -410.32597 -0.00098170364 0.0078040212 -0.030493206 0.019744074 -410.32597 0 1608500 -410.32597 -410.32597 -0.0099149008 0.010527083 -0.013207075 -0.02706471 -410.32597 0 1608600 -410.32597 -410.32597 0.00052600565 -0.0002243694 6.9885902e-05 0.0017325004 -410.32597 0 1608700 -410.32597 -410.32597 1.4937953e-06 1.8156467e-06 9.981443e-07 1.667595e-06 -410.32597 0 1608800 -410.32597 -410.32597 3.6509903e-09 -3.6743527e-09 8.7148889e-09 5.9124347e-09 -410.32597 0 1608900 -410.32597 -410.32597 -1.1473397e-09 -1.3307262e-09 1.1233028e-09 -3.2345958e-09 -410.32597 0 1608950 -410.32597 -410.32597 2.6376534e-09 -6.0690971e-10 2.6119242e-09 5.9079457e-09 -410.32597 0 Loop time of 1.0353 on 1 procs for 1110 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320520241 -410.325967726 -410.325967726 Force two-norm initial, final = 0.895537 5.82997e-12 Force max component initial, final = 0.839964 5.05727e-12 Final line search alpha, max atom move = 1 5.05727e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86752 | 0.86752 | 0.86752 | 0.0 | 83.79 Neigh | 0.033129 | 0.033129 | 0.033129 | 0.0 | 3.20 Comm | 0.029005 | 0.029005 | 0.029005 | 0.0 | 2.80 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.12 Other | | 0.1042 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 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 = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608950 -410.4137 -410.4137 -224.68991 -2.2955023 172.70428 -844.47852 -410.4137 0 1609000 -410.41796 -410.41796 92.281916 44.066153 79.556744 153.22285 -410.41796 0 1609100 -410.41811 -410.41811 -2.9257414 -4.3127439 -6.0929722 1.6284919 -410.41811 0 1609200 -410.41811 -410.41811 0.21795596 1.4565134 -2.0055893 1.2029437 -410.41811 0 1609300 -410.41811 -410.41811 -0.087320658 0.44382519 0.085975029 -0.79176219 -410.41811 0 1609400 -410.41811 -410.41811 0.0061178506 0.045975429 -0.075459633 0.047837756 -410.41811 0 1609500 -410.41811 -410.41811 -0.0016570746 -0.0053994408 -0.00054286148 0.00097107846 -410.41811 0 1609534 -410.41811 -410.41811 0.00017178415 -0.00099476867 0.001402255 0.00010786611 -410.41811 0 Loop time of 0.840607 on 1 procs for 584 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413703526 -410.418109744 -410.418109744 Force two-norm initial, final = 0.779148 5.04732e-06 Force max component initial, final = 0.722526 1.2296e-06 Final line search alpha, max atom move = 1 1.2296e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66346 | 0.66346 | 0.66346 | 0.0 | 78.93 Neigh | 0.062335 | 0.062335 | 0.062335 | 0.0 | 7.42 Comm | 0.028159 | 0.028159 | 0.028159 | 0.0 | 3.35 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.07 Other | | 0.08592 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609534 -410.4897 -410.4897 -171.25719 -87.90148 227.38493 -653.25503 -410.4897 0 1609600 -410.49229 -410.49229 2.278604 -4.5275039 -31.892512 43.255828 -410.49229 0 1609700 -410.49232 -410.49232 0.34864757 2.7806856 -0.75067041 -0.98407247 -410.49232 0 1609800 -410.49232 -410.49232 -0.093808223 -0.25156791 -0.26063083 0.23077406 -410.49232 0 1609900 -410.49232 -410.49232 0.009482837 0.011785543 0.013757407 0.002905561 -410.49232 0 1610000 -410.49232 -410.49232 1.1609806e-06 3.1184951e-05 -0.00025679742 0.00022909541 -410.49232 0 1610100 -410.49232 -410.49232 3.3349862e-07 2.3104687e-07 4.7634981e-07 2.9309919e-07 -410.49232 0 1610114 -410.49232 -410.49232 -6.0495249e-08 -2.8249952e-07 -1.0431668e-08 1.1144545e-07 -410.49232 0 Loop time of 0.832835 on 1 procs for 580 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489703596 -410.492321399 -410.492321399 Force two-norm initial, final = 0.62945 2.61888e-10 Force max component initial, final = 0.558789 2.41608e-10 Final line search alpha, max atom move = 1 2.41608e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67469 | 0.67469 | 0.67469 | 0.0 | 81.01 Neigh | 0.023015 | 0.023015 | 0.023015 | 0.0 | 2.76 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 1.78 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.07 Other | | 0.1196 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610114 -410.54194 -410.54194 -149.18106 -214.25297 279.13483 -512.42503 -410.54194 0 1610200 -410.54337 -410.54337 11.612985 9.5951106 22.240095 3.0037491 -410.54337 0 1610300 -410.54339 -410.54339 -0.22429245 -0.41191907 1.4743724 -1.7353307 -410.54339 0 1610400 -410.54339 -410.54339 -0.13379287 -0.15852246 -0.17448653 -0.068369617 -410.54339 0 1610500 -410.54339 -410.54339 0.14656767 0.40566747 0.21630345 -0.1822679 -410.54339 0 1610600 -410.54339 -410.54339 0.001176248 -0.001401363 0.00025637645 0.0046737306 -410.54339 0 1610691 -410.54339 -410.54339 -0.00032843634 0.00081335294 -0.00039233651 -0.0014063255 -410.54339 0 Loop time of 0.781449 on 1 procs for 577 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.541941607 -410.543389641 -410.543389641 Force two-norm initial, final = 0.550729 1.52883e-06 Force max component initial, final = 0.438262 1.20297e-06 Final line search alpha, max atom move = 1 1.20297e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56607 | 0.56607 | 0.56607 | 0.0 | 72.44 Neigh | 0.063102 | 0.063102 | 0.063102 | 0.0 | 8.07 Comm | 0.042327 | 0.042327 | 0.042327 | 0.0 | 5.42 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.08 Other | | 0.1093 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610691 -410.56853 -410.56853 -75.533034 -294.74307 323.47341 -255.32944 -410.56853 0 1610700 -410.56887 -410.56887 71.582564 103.86289 29.21793 81.66687 -410.56887 0 1610800 -410.56897 -410.56897 0.63796894 8.5619285 -2.3008067 -4.3472149 -410.56897 0 1610900 -410.56897 -410.56897 0.92705934 1.2418264 1.1000576 0.43929402 -410.56897 0 1611000 -410.56897 -410.56897 0.015174814 0.08960749 0.083793966 -0.12787701 -410.56897 0 1611100 -410.56897 -410.56897 0.0010826865 0.0014526441 0.0004846239 0.0013107914 -410.56897 0 1611200 -410.56897 -410.56897 1.01976e-05 1.3811483e-05 -4.4032514e-05 6.0813831e-05 -410.56897 0 1611287 -410.56897 -410.56897 -5.5258247e-08 3.3449789e-07 -4.1045847e-07 -8.9814166e-08 -410.56897 0 Loop time of 0.454741 on 1 procs for 596 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568534451 -410.568971344 -410.568971344 Force two-norm initial, final = 0.439574 8.93156e-10 Force max component initial, final = 0.276625 3.50889e-10 Final line search alpha, max atom move = 1 3.50889e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36823 | 0.36823 | 0.36823 | 0.0 | 80.97 Neigh | 0.013959 | 0.013959 | 0.013959 | 0.0 | 3.07 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 3.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.15 Other | | 0.05665 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611287 -410.57041 -410.57041 -4.9225221 -354.38445 352.17276 -12.555876 -410.57041 0 1611300 -410.57052 -410.57052 11.5359 22.500065 1.8769635 10.230671 -410.57052 0 1611400 -410.57052 -410.57052 1.2311676 3.1041613 -0.5901526 1.1794941 -410.57052 0 1611500 -410.57052 -410.57052 -0.21405005 1.6526719 -0.40839908 -1.886423 -410.57052 0 1611600 -410.57052 -410.57052 -0.69094104 -1.1377242 -0.58380074 -0.35129819 -410.57052 0 1611700 -410.57052 -410.57052 -0.00035285913 0.010689467 -0.0093929649 -0.0023550797 -410.57052 0 1611800 -410.57052 -410.57052 1.3405323e-05 -8.6575141e-05 0.0002023198 -7.5528696e-05 -410.57052 0 1611900 -410.57052 -410.57052 4.5263693e-06 9.0088914e-06 -1.8787339e-06 6.4489504e-06 -410.57052 0 1611958 -410.57052 -410.57052 1.6159654e-07 9.4584291e-07 3.7823966e-06 -4.2434499e-06 -410.57052 0 Loop time of 0.550443 on 1 procs for 671 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570411126 -410.570524815 -410.570524815 Force two-norm initial, final = 0.427763 4.94732e-09 Force max component initial, final = 0.303043 3.62868e-09 Final line search alpha, max atom move = 1 3.62868e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41672 | 0.41672 | 0.41672 | 0.0 | 75.71 Neigh | 0.029572 | 0.029572 | 0.029572 | 0.0 | 5.37 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 5.71 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.12 Other | | 0.07196 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611958 -410.55223 -410.55223 54.028661 -385.77994 360.83548 187.03043 -410.55223 0 1612000 -410.55252 -410.55252 -13.286787 -14.53133 -7.8089547 -17.520077 -410.55252 0 1612100 -410.55253 -410.55253 -1.2756831 -1.8390821 -0.39348381 -1.5944834 -410.55253 0 1612200 -410.55253 -410.55253 -0.017267979 -0.012203379 -0.023748173 -0.015852384 -410.55253 0 1612300 -410.55253 -410.55253 -0.0013012787 0.0023026881 -0.00043174498 -0.0057747791 -410.55253 0 1612324 -410.55253 -410.55253 -3.3000158e-05 -3.8767089e-05 -2.6459817e-05 -3.3773568e-05 -410.55253 0 Loop time of 0.26532 on 1 procs for 366 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552234985 -410.552526035 -410.552526035 Force two-norm initial, final = 0.482255 5.52051e-07 Force max component initial, final = 0.329888 1.12348e-07 Final line search alpha, max atom move = 1 1.12348e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21873 | 0.21873 | 0.21873 | 0.0 | 82.44 Neigh | 0.0068228 | 0.0068228 | 0.0068228 | 0.0 | 2.57 Comm | 0.0093977 | 0.0093977 | 0.0093977 | 0.0 | 3.54 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.03 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.14 Other | | 0.02992 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612324 -410.57336 -410.57336 -62.012268 -7.3721072 34.285365 -212.95006 -410.57336 0 1612400 -410.5736 -410.5736 -0.30851176 0.28740732 -0.05470965 -1.158233 -410.5736 0 1612500 -410.5736 -410.5736 -0.052203231 0.22466464 -0.044498713 -0.33677562 -410.5736 0 1612600 -410.5736 -410.5736 -0.001079065 -0.011996198 0.010849548 -0.0020905443 -410.5736 0 1612700 -410.5736 -410.5736 1.772638e-05 2.1000346e-05 2.1809685e-05 1.0369108e-05 -410.5736 0 1612800 -410.5736 -410.5736 1.68599e-08 -5.1949702e-09 2.475144e-08 3.1023231e-08 -410.5736 0 1612900 -410.5736 -410.5736 1.9523939e-08 3.644162e-08 1.891838e-08 3.2118156e-09 -410.5736 0 1613000 -410.5736 -410.5736 -1.5931895e-09 4.2765458e-09 -3.0517231e-09 -6.0043914e-09 -410.5736 0 1613100 -410.5736 -410.5736 -4.2740344e-09 -2.3190333e-09 -1.2218837e-08 1.715767e-09 -410.5736 0 1613125 -410.5736 -410.5736 -2.9134817e-09 -2.2291238e-09 -3.960629e-09 -2.5506924e-09 -410.5736 0 Loop time of 0.582937 on 1 procs for 801 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573362142 -410.573602696 -410.573602696 Force two-norm initial, final = 0.193991 4.62093e-12 Force max component initial, final = 0.182105 3.38659e-12 Final line search alpha, max atom move = 1 3.38659e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4664 | 0.4664 | 0.4664 | 0.0 | 80.01 Neigh | 0.014581 | 0.014581 | 0.014581 | 0.0 | 2.50 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 6.64 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.14 Other | | 0.06226 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613125 -410.54448 -410.54448 87.327138 -395.57782 363.93973 293.61951 -410.54448 0 1613200 -410.54501 -410.54501 -43.242635 -60.542203 -30.849518 -38.336184 -410.54501 0 1613300 -410.54502 -410.54502 0.64320856 0.88291366 0.60388548 0.44282652 -410.54502 0 1613400 -410.54502 -410.54502 0.023942797 0.075475146 0.038283529 -0.041930285 -410.54502 0 1613500 -410.54502 -410.54502 -0.045329448 -0.001981786 -0.083300679 -0.05070588 -410.54502 0 1613600 -410.54502 -410.54502 -0.00047515875 -0.00063748356 -0.00065645257 -0.00013154013 -410.54502 0 1613700 -410.54502 -410.54502 -1.2406245e-06 -5.157278e-07 -2.8706329e-06 -3.3551271e-07 -410.54502 0 1613800 -410.54502 -410.54502 -1.0371526e-07 5.8607005e-08 -2.125221e-07 -1.572307e-07 -410.54502 0 1613898 -410.54502 -410.54502 3.1234511e-09 8.4174983e-09 1.7768828e-09 -8.240279e-10 -410.54502 0 Loop time of 0.994864 on 1 procs for 773 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.544476671 -410.545015478 -410.545015478 Force two-norm initial, final = 0.530251 8.21867e-12 Force max component initial, final = 0.338264 7.2009e-12 Final line search alpha, max atom move = 1 7.2009e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8036 | 0.8036 | 0.8036 | 0.0 | 80.77 Neigh | 0.01293 | 0.01293 | 0.01293 | 0.0 | 1.30 Comm | 0.034684 | 0.034684 | 0.034684 | 0.0 | 3.49 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.1428 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613898 -410.508 -410.508 112.11416 -369.95742 333.25491 373.04499 -410.508 0 1613900 -410.50813 -410.50813 1.6441783 46.100403 22.188883 -63.356752 -410.50813 0 1614000 -410.50877 -410.50877 -0.37808681 -2.6476846 1.3766004 0.13682372 -410.50877 0 1614100 -410.50877 -410.50877 -0.23060462 0.32382698 -0.6838091 -0.33183173 -410.50877 0 1614200 -410.50877 -410.50877 0.09729453 0.12617136 0.047823787 0.11788844 -410.50877 0 1614276 -410.50877 -410.50877 -0.00027813675 0.015580575 0.0098904188 -0.026305404 -410.50877 0 Loop time of 0.288273 on 1 procs for 378 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.508000076 -410.508770231 -410.508770231 Force two-norm initial, final = 0.542118 3.16585e-05 Force max component initial, final = 0.319016 2.24932e-05 Final line search alpha, max atom move = 1 2.24932e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23792 | 0.23792 | 0.23792 | 0.0 | 82.53 Neigh | 0.013335 | 0.013335 | 0.013335 | 0.0 | 4.63 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 4.36 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.10 Other | | 0.02408 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614276 -410.46991 -410.46991 119.09906 -322.20095 287.95151 391.54662 -410.46991 0 1614300 -410.47066 -410.47066 -49.328973 -43.524321 -97.282679 -7.1799193 -410.47066 0 1614400 -410.47072 -410.47072 0.72903704 1.2487103 0.97072848 -0.032327709 -410.47072 0 1614500 -410.47072 -410.47072 -0.0039667416 -0.047289534 0.031903469 0.0034858405 -410.47072 0 1614600 -410.47072 -410.47072 -0.00074666756 -0.00091224881 -0.0010720665 -0.00025568733 -410.47072 0 1614700 -410.47072 -410.47072 -2.5591322e-08 -6.3542004e-08 3.9071495e-08 -5.2303456e-08 -410.47072 0 1614800 -410.47072 -410.47072 -4.5308225e-09 -1.3513994e-08 3.3852867e-09 -3.4637605e-09 -410.47072 0 1614900 -410.47072 -410.47072 2.0711372e-09 5.4638821e-10 -2.5796663e-10 5.9249899e-09 -410.47072 0 1614934 -410.47072 -410.47072 1.4219047e-09 -1.9837097e-10 4.562305e-09 -9.8220075e-11 -410.47072 0 Loop time of 0.460428 on 1 procs for 658 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46991471 -410.470718422 -410.470718422 Force two-norm initial, final = 0.510309 4.29307e-12 Force max component initial, final = 0.334866 3.90157e-12 Final line search alpha, max atom move = 1 3.90157e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38193 | 0.38193 | 0.38193 | 0.0 | 82.95 Neigh | 0.01142 | 0.01142 | 0.01142 | 0.0 | 2.48 Comm | 0.015937 | 0.015937 | 0.015937 | 0.0 | 3.46 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.14 Other | | 0.05034 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614934 -410.43491 -410.43491 111.27089 -258.60274 232.6184 359.79699 -410.43491 0 1615000 -410.43556 -410.43556 1.0776106 -11.053321 2.4893242 11.796829 -410.43556 0 1615100 -410.43557 -410.43557 0.20226778 -1.3896802 1.9775718 0.018911659 -410.43557 0 1615200 -410.43557 -410.43557 -0.0067071842 -0.038465167 0.019209753 -0.00086613842 -410.43557 0 1615300 -410.43557 -410.43557 -1.0593548e-05 -0.0015691424 0.0016974348 -0.00016007301 -410.43557 0 1615400 -410.43557 -410.43557 -9.6369847e-09 -1.1179313e-08 -1.0285178e-09 -1.6703124e-08 -410.43557 0 1615500 -410.43557 -410.43557 1.6383006e-09 -3.6605953e-09 9.7213061e-09 -1.1458089e-09 -410.43557 0 1615525 -410.43557 -410.43557 4.1140684e-09 7.627215e-09 1.2710173e-09 3.443973e-09 -410.43557 0 Loop time of 0.456332 on 1 procs for 591 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434914184 -410.435570615 -410.435570615 Force two-norm initial, final = 0.439203 7.32891e-12 Force max component initial, final = 0.30774 6.52559e-12 Final line search alpha, max atom move = 1 6.52559e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38902 | 0.38902 | 0.38902 | 0.0 | 85.25 Neigh | 0.014369 | 0.014369 | 0.014369 | 0.0 | 3.15 Comm | 0.013202 | 0.013202 | 0.013202 | 0.0 | 2.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.11 Other | | 0.03911 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615525 -410.40648 -410.40648 113.86109 -137.14648 176.30839 302.42137 -410.40648 0 1615600 -410.40692 -410.40692 -1.3144297 0.89105928 -1.4464242 -3.3879241 -410.40692 0 1615700 -410.40693 -410.40693 -0.97256038 -1.2929457 -1.0526085 -0.57212686 -410.40693 0 1615800 -410.40693 -410.40693 0.0020494248 0.016257969 -0.014769778 0.004660083 -410.40693 0 1615879 -410.40693 -410.40693 -2.7068695e-07 1.1377496e-05 -1.1330432e-05 -8.5912539e-07 -410.40693 0 Loop time of 0.231041 on 1 procs for 354 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406481736 -410.406926515 -410.406926515 Force two-norm initial, final = 0.331797 1.99882e-07 Force max component initial, final = 0.258688 4.27045e-08 Final line search alpha, max atom move = 1 4.27045e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18698 | 0.18698 | 0.18698 | 0.0 | 80.93 Neigh | 0.011315 | 0.011315 | 0.011315 | 0.0 | 4.90 Comm | 0.0080919 | 0.0080919 | 0.0080919 | 0.0 | 3.50 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.16 Other | | 0.02424 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615879 -410.38829 -410.38829 100.01953 -28.858206 114.13814 214.77865 -410.38829 0 1615900 -410.38848 -410.38848 -27.958079 14.222752 -15.75034 -82.346651 -410.38848 0 1616000 -410.3885 -410.3885 2.7294276 0.89283533 5.3343438 1.9611035 -410.3885 0 1616100 -410.3885 -410.3885 2.6283069 -0.52378447 4.4369322 3.971773 -410.3885 0 1616200 -410.3885 -410.3885 0.94444706 0.86852702 0.69562765 1.2691865 -410.3885 0 1616300 -410.3885 -410.3885 0.17461325 0.44868273 0.029192452 0.045964564 -410.3885 0 1616400 -410.3885 -410.3885 0.060159334 0.013062332 0.14037389 0.02704178 -410.3885 0 1616409 -410.3885 -410.3885 -0.040581141 0.015915169 -0.12927244 -0.0083861477 -410.3885 0 Loop time of 0.393861 on 1 procs for 530 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388285539 -410.388504426 -410.388504426 Force two-norm initial, final = 0.217137 0.000124769 Force max component initial, final = 0.183735 0.000110594 Final line search alpha, max atom move = 1 0.000110594 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33866 | 0.33866 | 0.33866 | 0.0 | 85.98 Neigh | 0.007823 | 0.007823 | 0.007823 | 0.0 | 1.99 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 2.91 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.03533 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616409 -410.38129 -410.38129 -2.4823791 3.0710646 6.4276994 -16.945901 -410.38129 0 1616500 -410.38135 -410.38135 -0.22635744 0.60573899 0.097909573 -1.3827209 -410.38135 0 1616600 -410.38135 -410.38135 -1.088702 0.27068389 -1.4789262 -2.0578637 -410.38135 0 1616700 -410.38135 -410.38135 -0.095596973 -0.0041893291 -0.21051303 -0.07208856 -410.38135 0 1616800 -410.38135 -410.38135 1.4668057e-05 -0.0018399339 0.0040885345 -0.0022045964 -410.38135 0 1616900 -410.38135 -410.38135 -2.954747e-09 -5.9580611e-08 1.429565e-07 -9.2240133e-08 -410.38135 0 1616927 -410.38135 -410.38135 -1.1406909e-08 -1.4430777e-08 -2.074976e-08 9.5981059e-10 -410.38135 0 Loop time of 0.360995 on 1 procs for 518 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381288737 -410.381353656 -410.381353656 Force two-norm initial, final = 0.0312232 3.10516e-11 Force max component initial, final = 0.0144977 1.7752e-11 Final line search alpha, max atom move = 1 1.7752e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30879 | 0.30879 | 0.30879 | 0.0 | 85.54 Neigh | 0.0050635 | 0.0050635 | 0.0050635 | 0.0 | 1.40 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 3.30 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.14 Other | | 0.03464 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616927 -410.38414 -410.38414 -55.828695 36.539013 -62.540122 -141.48498 -410.38414 0 1617000 -410.3842 -410.3842 -0.33179749 1.0401405 -0.48529791 -1.550235 -410.3842 0 1617100 -410.3842 -410.3842 0.92964971 2.3901236 0.95076148 -0.55193598 -410.3842 0 1617200 -410.3842 -410.3842 -0.5613185 -0.65818495 -0.37950859 -0.64626195 -410.3842 0 1617300 -410.3842 -410.3842 0.23138445 -0.049871483 0.42893773 0.3150871 -410.3842 0 1617400 -410.3842 -410.3842 0.089805494 0.1130377 0.04006886 0.11630992 -410.3842 0 Loop time of 0.554064 on 1 procs for 473 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384135087 -410.384197888 -410.384197888 Force two-norm initial, final = 0.137901 0.000143644 Force max component initial, final = 0.121045 9.9509e-05 Final line search alpha, max atom move = 1 9.9509e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47032 | 0.47032 | 0.47032 | 0.0 | 84.89 Neigh | 0.0098038 | 0.0098038 | 0.0098038 | 0.0 | 1.77 Comm | 0.010382 | 0.010382 | 0.010382 | 0.0 | 1.87 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.08 Other | | 0.06304 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617400 -410.39789 -410.39789 -103.25422 -35.620463 -101.00993 -173.13225 -410.39789 0 1617500 -410.39807 -410.39807 -0.54463406 -0.1857322 -0.30950877 -1.1386612 -410.39807 0 1617600 -410.39807 -410.39807 0.026516525 0.096174157 -0.079872973 0.063248391 -410.39807 0 1617700 -410.39807 -410.39807 0.0038649414 0.021459985 -0.015081409 0.0052162488 -410.39807 0 1617792 -410.39807 -410.39807 0.030848106 0.074800914 -0.0041907204 0.021934123 -410.39807 0 Loop time of 0.451236 on 1 procs for 392 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397885224 -410.398071448 -410.398071448 Force two-norm initial, final = 0.182593 6.76515e-05 Force max component initial, final = 0.148114 6.39874e-05 Final line search alpha, max atom move = 1 6.39874e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38272 | 0.38272 | 0.38272 | 0.0 | 84.82 Neigh | 0.022952 | 0.022952 | 0.022952 | 0.0 | 5.09 Comm | 0.020827 | 0.020827 | 0.020827 | 0.0 | 4.62 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.07 Other | | 0.02436 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617792 -410.42201 -410.42201 -94.603969 126.82689 -159.01788 -251.62092 -410.42201 0 1617800 -410.42228 -410.42228 -0.53603362 -70.523905 -51.879318 120.79512 -410.42228 0 1617900 -410.42237 -410.42237 -0.085056598 0.035306014 -0.22228799 -0.068187819 -410.42237 0 1618000 -410.42237 -410.42237 -0.075168055 -0.22162838 0.046244098 -0.050119882 -410.42237 0 1618100 -410.42237 -410.42237 -0.03208018 -0.17816551 0.078318833 0.0036061365 -410.42237 0 1618200 -410.42237 -410.42237 0.00060878435 0.0009342488 -0.00019233457 0.0010844388 -410.42237 0 1618300 -410.42237 -410.42237 4.0747733e-06 6.4743543e-05 -5.4860942e-05 2.341719e-06 -410.42237 0 1618315 -410.42237 -410.42237 -3.435329e-06 -4.3100016e-07 -5.8632038e-05 4.8757051e-05 -410.42237 0 Loop time of 0.35778 on 1 procs for 523 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422012709 -410.422373381 -410.422373381 Force two-norm initial, final = 0.28664 6.72611e-08 Force max component initial, final = 0.215244 5.01552e-08 Final line search alpha, max atom move = 1 5.01552e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29492 | 0.29492 | 0.29492 | 0.0 | 82.43 Neigh | 0.011315 | 0.011315 | 0.011315 | 0.0 | 3.16 Comm | 0.012345 | 0.012345 | 0.012345 | 0.0 | 3.45 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.15 Other | | 0.03857 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618315 -410.45286 -410.45286 -92.021814 243.70179 -212.50883 -307.2584 -410.45286 0 1618400 -410.45342 -410.45342 -4.5862289 4.9155905 -21.728205 3.0539281 -410.45342 0 1618500 -410.45342 -410.45342 0.033449756 -0.30247919 0.18513355 0.21769491 -410.45342 0 1618600 -410.45342 -410.45342 0.061867564 -0.10399078 0.19365937 0.095934102 -410.45342 0 1618700 -410.45342 -410.45342 0.48559418 0.36892261 0.26066521 0.8271947 -410.45342 0 1618800 -410.45342 -410.45342 0.0001445422 5.2350976e-06 0.00016679199 0.00026159952 -410.45342 0 1618859 -410.45342 -410.45342 -5.0048782e-05 0.00030559459 -0.00035906225 -9.6678686e-05 -410.45342 0 Loop time of 0.368206 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452863127 -410.453419415 -410.453419415 Force two-norm initial, final = 0.392219 4.47851e-07 Force max component initial, final = 0.262819 3.07144e-07 Final line search alpha, max atom move = 1 3.07144e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30108 | 0.30108 | 0.30108 | 0.0 | 81.77 Neigh | 0.014608 | 0.014608 | 0.014608 | 0.0 | 3.97 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 3.48 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.15 Other | | 0.03904 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618859 -410.48691 -410.48691 -100.12791 304.09962 -265.27081 -339.21255 -410.48691 0 1618900 -410.48758 -410.48758 -37.008775 -9.2753016 -30.923085 -70.827939 -410.48758 0 1619000 -410.48761 -410.48761 -3.4096695 -2.2847604 -4.8078219 -3.1364261 -410.48761 0 1619100 -410.48761 -410.48761 0.089686925 -0.002198005 0.10828623 0.16297255 -410.48761 0 1619200 -410.48761 -410.48761 -0.0067119338 -0.013890796 0.0099080409 -0.016153046 -410.48761 0 1619250 -410.48761 -410.48761 -0.00013971526 -9.8894364e-05 -0.00011323977 -0.00020701166 -410.48761 0 Loop time of 0.492493 on 1 procs for 391 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.486907118 -410.487606923 -410.487606923 Force two-norm initial, final = 0.462029 2.66364e-07 Force max component initial, final = 0.29013 1.77075e-07 Final line search alpha, max atom move = 1 1.77075e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40306 | 0.40306 | 0.40306 | 0.0 | 81.84 Neigh | 0.031219 | 0.031219 | 0.031219 | 0.0 | 6.34 Comm | 0.033149 | 0.033149 | 0.033149 | 0.0 | 6.73 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.07 Other | | 0.02465 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619250 -410.51965 -410.51965 -94.646498 350.71611 -309.8363 -324.8193 -410.51965 0 1619300 -410.5203 -410.5203 -16.230411 15.108169 -18.139282 -45.660119 -410.5203 0 1619400 -410.52034 -410.52034 2.6962323 3.213491 0.15733177 4.7178742 -410.52034 0 1619500 -410.52035 -410.52035 1.5175542 4.1961739 -0.78433396 1.1408226 -410.52035 0 1619600 -410.52035 -410.52035 0.70490798 -0.52594699 1.3929404 1.2477306 -410.52035 0 1619700 -410.52035 -410.52035 -0.26000941 -0.32501947 -0.22944248 -0.22556627 -410.52035 0 1619800 -410.52035 -410.52035 0.051075813 0.030394995 0.17559977 -0.052767328 -410.52035 0 1619900 -410.52035 -410.52035 0.059868649 0.070177317 0.044614238 0.064814393 -410.52035 0 1620000 -410.52035 -410.52035 0.016709312 0.022999169 0.0093062422 0.017822524 -410.52035 0 1620064 -410.52035 -410.52035 0.0028302179 0.0032883144 0.002858041 0.0023442982 -410.52035 0 Loop time of 0.910623 on 1 procs for 814 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519652958 -410.520353297 -410.520353297 Force two-norm initial, final = 0.496954 4.24491e-06 Force max component initial, final = 0.299945 2.81115e-06 Final line search alpha, max atom move = 1 2.81115e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75021 | 0.75021 | 0.75021 | 0.0 | 82.38 Neigh | 0.045728 | 0.045728 | 0.045728 | 0.0 | 5.02 Comm | 0.031756 | 0.031756 | 0.031756 | 0.0 | 3.49 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.08 Other | | 0.08202 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620064 -410.54655 -410.54655 -80.543271 377.41512 -345.38923 -273.6557 -410.54655 0 1620100 -410.54705 -410.54705 -6.2005498 7.9570602 -3.5345399 -23.02417 -410.54705 0 1620200 -410.54707 -410.54707 -2.4814827 -4.1522546 -8.0794142 4.7872209 -410.54707 0 1620300 -410.54707 -410.54707 1.2610803 0.95477672 1.1480069 1.6804573 -410.54707 0 1620400 -410.54707 -410.54707 0.0026785944 -0.035347199 0.036364064 0.0070189182 -410.54707 0 1620500 -410.54707 -410.54707 -2.1380909e-06 2.6211752e-06 5.8362629e-07 -9.6190743e-06 -410.54707 0 1620600 -410.54707 -410.54707 -1.1017104e-09 8.85466e-09 -3.1169489e-08 1.9009698e-08 -410.54707 0 1620700 -410.54707 -410.54707 -8.4712104e-09 -1.4612315e-08 -7.9050413e-09 -2.8962744e-09 -410.54707 0 1620760 -410.54707 -410.54707 -2.3152148e-09 -8.0696974e-09 -2.1760715e-09 3.3001244e-09 -410.54707 0 Loop time of 0.89091 on 1 procs for 696 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546551834 -410.547067929 -410.547067929 Force two-norm initial, final = 0.502736 7.86067e-12 Force max component initial, final = 0.322747 6.89803e-12 Final line search alpha, max atom move = 1 6.89803e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7488 | 0.7488 | 0.7488 | 0.0 | 84.05 Neigh | 0.019843 | 0.019843 | 0.019843 | 0.0 | 2.23 Comm | 0.031382 | 0.031382 | 0.031382 | 0.0 | 3.52 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.08992 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620760 -410.56187 -410.56187 -136.2894 323.61194 -382.74454 -349.7356 -410.56187 0 1620800 -410.56233 -410.56233 -2.1923164 24.174464 -16.865553 -13.885861 -410.56233 0 1620900 -410.5624 -410.5624 0.3112947 -0.25776866 -0.94200693 2.1336597 -410.5624 0 1621000 -410.5624 -410.5624 -0.37020112 -0.45652845 -0.55754827 -0.096526645 -410.5624 0 1621100 -410.5624 -410.5624 -0.1152391 -0.077442171 -0.10450326 -0.16377187 -410.5624 0 1621115 -410.5624 -410.5624 0.13520987 0.17191353 0.13958426 0.094131827 -410.5624 0 Loop time of 0.563768 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.561867615 -410.562404964 -410.562404964 Force two-norm initial, final = 0.52625 0.000285397 Force max component initial, final = 0.327284 0.00014693 Final line search alpha, max atom move = 1 0.00014693 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39794 | 0.39794 | 0.39794 | 0.0 | 70.59 Neigh | 0.062606 | 0.062606 | 0.062606 | 0.0 | 11.10 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 5.50 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.06 Other | | 0.07178 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621115 -410.55919 -410.55919 12.495821 368.3407 -368.02759 37.174348 -410.55919 0 1621200 -410.55954 -410.55954 -2.9265229 -5.6377827 8.9394199 -12.081206 -410.55954 0 1621300 -410.5596 -410.5596 -0.59567434 0.058040681 -0.30811218 -1.5369515 -410.5596 0 1621400 -410.5596 -410.5596 -4.9344177 -8.1840998 -1.8657144 -4.7534389 -410.5596 0 1621500 -410.5596 -410.5596 -0.1825473 -0.32021137 -0.54411755 0.31668703 -410.5596 0 1621600 -410.5596 -410.5596 -0.43011942 -0.20088376 -0.39602799 -0.69344649 -410.5596 0 1621700 -410.5596 -410.5596 0.024751036 0.037017418 0.029004396 0.0082312931 -410.5596 0 1621800 -410.5596 -410.5596 4.7066021e-05 3.9853832e-05 6.1378673e-05 3.9965557e-05 -410.5596 0 1621900 -410.5596 -410.5596 -4.0104251e-09 -2.6072392e-09 2.2774078e-08 -3.2198114e-08 -410.5596 0 1621991 -410.5596 -410.5596 3.6322469e-09 3.448631e-09 6.6244119e-10 6.7856685e-09 -410.5596 0 Loop time of 0.603375 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559194843 -410.559602997 -410.559602997 Force two-norm initial, final = 0.44774 6.835e-12 Force max component initial, final = 0.314926 5.8016e-12 Final line search alpha, max atom move = 1 5.8016e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49232 | 0.49232 | 0.49232 | 0.0 | 81.59 Neigh | 0.02585 | 0.02585 | 0.02585 | 0.0 | 4.28 Comm | 0.021091 | 0.021091 | 0.021091 | 0.0 | 3.50 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.14 Other | | 0.06314 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621991 -410.53334 -410.53334 165.53241 374.36505 -333.08931 455.32149 -410.53334 0 1622000 -410.53392 -410.53392 -56.247718 34.159811 -247.3905 44.487529 -410.53392 0 1622100 -410.53427 -410.53427 5.8906388 19.829334 -6.9770162 4.8195989 -410.53427 0 1622200 -410.53428 -410.53428 0.98469102 1.1278893 1.258698 0.56748576 -410.53428 0 1622300 -410.53428 -410.53428 0.036573118 0.0016158944 0.26392029 -0.15581683 -410.53428 0 1622400 -410.53428 -410.53428 -0.108903 -0.14529389 -0.039228163 -0.14218694 -410.53428 0 1622500 -410.53428 -410.53428 0.00012519842 0.00017502225 -0.00050243203 0.00070300504 -410.53428 0 1622600 -410.53428 -410.53428 1.2413273e-05 0.00025472493 -4.2154077e-05 -0.00017533104 -410.53428 0 1622700 -410.53428 -410.53428 2.5361159e-08 -6.2588856e-06 7.7578676e-06 -1.4228985e-06 -410.53428 0 1622800 -410.53428 -410.53428 -7.0655832e-11 1.5473016e-09 3.0153771e-09 -4.7746462e-09 -410.53428 0 1622893 -410.53428 -410.53428 -2.1263774e-09 -8.5329472e-10 -7.4188551e-10 -4.7839519e-09 -410.53428 0 Loop time of 1.12067 on 1 procs for 902 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.533340138 -410.534277962 -410.534277962 Force two-norm initial, final = 0.586741 4.39501e-12 Force max component initial, final = 0.389295 4.08976e-12 Final line search alpha, max atom move = 1 4.08976e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91976 | 0.91976 | 0.91976 | 0.0 | 82.07 Neigh | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.16 Comm | 0.050237 | 0.050237 | 0.050237 | 0.0 | 4.48 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.08 Other | | 0.1254 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 61 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622893 -410.48319 -410.48319 192.45868 264.82885 -303.32448 615.87167 -410.48319 0 1622900 -410.48443 -410.48443 27.718028 -28.189024 -24.210029 135.55314 -410.48443 0 1623000 -410.48496 -410.48496 10.005902 1.3662855 13.423237 15.228182 -410.48496 0 1623100 -410.48496 -410.48496 -0.38015659 -0.068769402 -1.5615711 0.48987068 -410.48496 0 1623200 -410.48496 -410.48496 -0.48217611 -0.58676814 0.52714095 -1.3869011 -410.48496 0 1623300 -410.48496 -410.48496 0.10798669 0.13190316 0.068738382 0.12331854 -410.48496 0 1623400 -410.48496 -410.48496 -0.0010409649 -0.0031448061 0.0011558269 -0.0011339155 -410.48496 0 1623413 -410.48496 -410.48496 -6.2003128e-05 0.00093441121 -0.0026668855 0.0015464649 -410.48496 0 Loop time of 0.78052 on 1 procs for 520 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483189468 -410.48496156 -410.48496156 Force two-norm initial, final = 0.649618 2.76627e-06 Force max component initial, final = 0.526645 2.28147e-06 Final line search alpha, max atom move = 1 2.28147e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61685 | 0.61685 | 0.61685 | 0.0 | 79.03 Neigh | 0.033481 | 0.033481 | 0.033481 | 0.0 | 4.29 Comm | 0.029229 | 0.029229 | 0.029229 | 0.0 | 3.74 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.07 Other | | 0.1003 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623413 -410.40939 -410.40939 221.86892 141.91515 -260.3699 784.06151 -410.40939 0 1623500 -410.41252 -410.41252 -1.2314125 1.9104195 -2.002621 -3.6020359 -410.41252 0 1623600 -410.41255 -410.41255 4.7779018 4.9414388 3.8905194 5.5017473 -410.41255 0 1623700 -410.41255 -410.41255 0.18710812 0.28403662 0.16759324 0.1096945 -410.41255 0 1623800 -410.41255 -410.41255 0.013872477 -0.064929892 0.083798351 0.022748971 -410.41255 0 1623900 -410.41255 -410.41255 4.7337786e-05 -2.7184969e-05 0.00010822554 6.0972789e-05 -410.41255 0 1624000 -410.41255 -410.41255 9.2628079e-06 1.0171113e-05 8.8604805e-06 8.7568304e-06 -410.41255 0 1624100 -410.41255 -410.41255 1.477914e-08 -6.8694216e-09 -4.1676027e-09 5.5374444e-08 -410.41255 0 1624200 -410.41255 -410.41255 -1.1104262e-09 6.2739919e-10 -3.1942911e-09 -7.6438672e-10 -410.41255 0 1624233 -410.41255 -410.41255 -5.6036545e-09 -8.0668519e-09 -7.1691199e-09 -1.5749916e-09 -410.41255 0 Loop time of 0.759753 on 1 procs for 820 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409386098 -410.412547218 -410.412547218 Force two-norm initial, final = 0.752179 9.60442e-12 Force max component initial, final = 0.670562 6.90031e-12 Final line search alpha, max atom move = 1 6.90031e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63509 | 0.63509 | 0.63509 | 0.0 | 83.59 Neigh | 0.022655 | 0.022655 | 0.022655 | 0.0 | 2.98 Comm | 0.030787 | 0.030787 | 0.030787 | 0.0 | 4.05 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.07029 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624233 -410.31656 -410.31656 285.1621 47.692552 -205.88641 1013.6802 -410.31656 0 1624300 -410.32143 -410.32143 7.3916932 8.4886096 20.534921 -6.8484511 -410.32143 0 1624400 -410.32155 -410.32155 -1.1815289 -0.25191992 -0.61150891 -2.681158 -410.32155 0 1624500 -410.32155 -410.32155 -1.5699259 0.22484876 -1.1207805 -3.8138459 -410.32155 0 1624600 -410.32155 -410.32155 -0.0130222 1.0869737 -1.3185538 0.19251353 -410.32155 0 1624700 -410.32155 -410.32155 -0.010362527 -0.010177935 -0.01267264 -0.0082370058 -410.32155 0 1624800 -410.32155 -410.32155 -0.0013429372 -0.00080503412 -0.0022410928 -0.00098268462 -410.32155 0 1624900 -410.32155 -410.32155 -0.00020041978 -0.00026100768 -0.00012145257 -0.00021879907 -410.32155 0 1625000 -410.32155 -410.32155 -1.2119358e-06 -6.0306048e-07 -1.3781226e-06 -1.6546244e-06 -410.32155 0 1625087 -410.32155 -410.32155 1.3083987e-09 1.6222517e-10 3.4053001e-09 3.5767096e-10 -410.32155 0 Loop time of 1.13567 on 1 procs for 854 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316564974 -410.321553445 -410.321553445 Force two-norm initial, final = 0.931429 3.95503e-12 Force max component initial, final = 0.867087 2.91391e-12 Final line search alpha, max atom move = 1 2.91391e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92091 | 0.92091 | 0.92091 | 0.0 | 81.09 Neigh | 0.03591 | 0.03591 | 0.03591 | 0.0 | 3.16 Comm | 0.019811 | 0.019811 | 0.019811 | 0.0 | 1.74 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.07 Other | | 0.1581 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625087 -410.2122 -410.2122 323.21832 -37.654038 -157.34258 1164.6516 -410.2122 0 1625100 -410.21778 -410.21778 -280.54235 -377.74384 -110.53612 -353.34709 -410.21778 0 1625200 -410.21898 -410.21898 -30.270656 -30.226722 -28.682091 -31.903157 -410.21898 0 1625300 -410.21902 -410.21902 0.2460374 -0.06026997 1.0228206 -0.22443846 -410.21902 0 1625400 -410.21902 -410.21902 1.9270146 0.1056574 3.4894529 2.1859336 -410.21902 0 1625500 -410.21902 -410.21902 -0.0070352617 -0.019535352 0.17967561 -0.18124604 -410.21902 0 1625600 -410.21902 -410.21902 0.011741083 0.015022861 0.040751239 -0.020550852 -410.21902 0 1625700 -410.21902 -410.21902 1.9144414e-05 1.4310085e-05 1.927262e-05 2.3850537e-05 -410.21902 0 1625800 -410.21902 -410.21902 -4.4737313e-07 -4.9131955e-07 -4.7585062e-07 -3.7494921e-07 -410.21902 0 1625895 -410.21902 -410.21902 5.3224965e-08 4.086579e-08 2.6027984e-08 9.278112e-08 -410.21902 0 Loop time of 1.20144 on 1 procs for 808 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212201499 -410.219021803 -410.219021803 Force two-norm initial, final = 1.05822 9.27307e-11 Force max component initial, final = 0.996449 7.93599e-11 Final line search alpha, max atom move = 1 7.93599e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9933 | 0.9933 | 0.9933 | 0.0 | 82.68 Neigh | 0.076102 | 0.076102 | 0.076102 | 0.0 | 6.33 Comm | 0.044713 | 0.044713 | 0.044713 | 0.0 | 3.72 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.07 Other | | 0.08634 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625895 -410.10489 -410.10489 397.66588 -68.989551 -68.84859 1330.8358 -410.10489 0 1625900 -410.11054 -410.11054 -336.90408 -189.61352 -432.65466 -388.44407 -410.11054 0 1626000 -410.11281 -410.11281 4.4105504 -4.3871626 9.7945928 7.824221 -410.11281 0 1626100 -410.11283 -410.11283 0.56793246 -1.8355956 1.2875202 2.2518728 -410.11283 0 1626200 -410.11283 -410.11283 -0.93945101 -1.5057839 2.0155004 -3.3280696 -410.11283 0 1626300 -410.11283 -410.11283 -0.06104324 -0.081977473 -0.45983607 0.35868383 -410.11283 0 1626400 -410.11283 -410.11283 0.22520038 0.014186753 0.046870485 0.61454391 -410.11283 0 1626500 -410.11283 -410.11283 0.0058571223 0.0041986696 0.0025408837 0.010831813 -410.11283 0 1626600 -410.11283 -410.11283 -5.7478624e-05 -6.6083592e-05 -3.4639519e-05 -7.1712762e-05 -410.11283 0 1626700 -410.11283 -410.11283 3.8065822e-07 -1.8687206e-08 -2.6215789e-08 1.1868777e-06 -410.11283 0 1626800 -410.11283 -410.11283 -7.7077033e-09 -8.2660095e-09 -7.3266866e-09 -7.5304137e-09 -410.11283 0 1626900 -410.11283 -410.11283 -2.2491367e-11 -1.827607e-09 -1.047399e-09 2.8075319e-09 -410.11283 0 1626908 -410.11283 -410.11283 -5.5473956e-10 -1.2289958e-09 -2.1315943e-10 -2.2206344e-10 -410.11283 0 Loop time of 1.16866 on 1 procs for 1013 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104888974 -410.112827696 -410.112827696 Force two-norm initial, final = 1.19582 1.65752e-12 Force max component initial, final = 1.13897 1.05242e-12 Final line search alpha, max atom move = 1 1.05242e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93666 | 0.93666 | 0.93666 | 0.0 | 80.15 Neigh | 0.047902 | 0.047902 | 0.047902 | 0.0 | 4.10 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 2.12 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.09 Other | | 0.1581 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626908 -410.00154 -410.00154 393.40459 -80.885111 -35.460997 1296.5599 -410.00154 0 1627000 -410.00884 -410.00884 0.54648827 2.1439659 -12.450165 11.945664 -410.00884 0 1627100 -410.0089 -410.0089 0.73457683 1.2181978 0.20382556 0.78170711 -410.0089 0 1627200 -410.0089 -410.0089 -0.13101557 -0.37644097 -0.22703408 0.21042834 -410.0089 0 1627300 -410.0089 -410.0089 0.017461018 0.005325007 0.029945885 0.017112161 -410.0089 0 1627400 -410.0089 -410.0089 0.00015682872 -0.00076889977 0.0011478907 9.1495213e-05 -410.0089 0 1627500 -410.0089 -410.0089 5.314195e-07 -1.9149163e-05 2.816807e-07 2.0461741e-05 -410.0089 0 1627600 -410.0089 -410.0089 5.3882437e-08 -5.8953536e-08 9.5042544e-08 1.2555831e-07 -410.0089 0 1627683 -410.0089 -410.0089 -1.037543e-08 -1.5355024e-08 4.4352539e-10 -1.6214792e-08 -410.0089 0 Loop time of 0.609105 on 1 procs for 775 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001539036 -410.00890088 -410.00890088 Force two-norm initial, final = 1.16669 2.34049e-11 Force max component initial, final = 1.11003 1.38794e-11 Final line search alpha, max atom move = 1 1.38794e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47753 | 0.47753 | 0.47753 | 0.0 | 78.40 Neigh | 0.043445 | 0.043445 | 0.043445 | 0.0 | 7.13 Comm | 0.021939 | 0.021939 | 0.021939 | 0.0 | 3.60 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.14 Other | | 0.06521 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627683 -409.90478 -409.90478 353.82008 -145.99373 -28.846321 1236.3003 -409.90478 0 1627700 -409.91053 -409.91053 -36.012342 11.753778 -78.187943 -41.60286 -409.91053 0 1627800 -409.91133 -409.91133 9.1058485 8.5349558 11.512974 7.269616 -409.91133 0 1627900 -409.91134 -409.91134 -0.89132494 -1.8093255 0.98338878 -1.8480381 -409.91134 0 1628000 -409.91134 -409.91134 0.0041598585 0.064104608 -0.10713717 0.055512136 -409.91134 0 1628100 -409.91134 -409.91134 0.012103442 0.012995565 0.011631849 0.011682913 -409.91134 0 1628200 -409.91134 -409.91134 0.0027657868 0.0033320475 0.0024789528 0.0024863602 -409.91134 0 1628300 -409.91134 -409.91134 9.2866246e-05 0.00012935679 9.420718e-05 5.5034769e-05 -409.91134 0 1628306 -409.91134 -409.91134 3.6538326e-05 7.285289e-05 2.3232797e-05 1.3529292e-05 -409.91134 0 Loop time of 0.599943 on 1 procs for 623 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9047764 -409.911344893 -409.911344893 Force two-norm initial, final = 1.11629 6.78247e-08 Force max component initial, final = 1.05881 6.24266e-08 Final line search alpha, max atom move = 1 6.24266e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50257 | 0.50257 | 0.50257 | 0.0 | 83.77 Neigh | 0.031916 | 0.031916 | 0.031916 | 0.0 | 5.32 Comm | 0.016684 | 0.016684 | 0.016684 | 0.0 | 2.78 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.11 Other | | 0.04798 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628306 -409.81686 -409.81686 306.93751 -188.4917 -23.653816 1132.958 -409.81686 0 1628400 -409.82228 -409.82228 -17.316158 -5.9643291 3.8057716 -49.789917 -409.82228 0 1628500 -409.8223 -409.8223 -3.9921235 -3.214932 -3.5533857 -5.2080527 -409.8223 0 1628600 -409.8223 -409.8223 -0.75347936 -2.1615961 -0.2467048 0.14786282 -409.8223 0 1628700 -409.8223 -409.8223 0.057541902 0.074250664 -0.013665808 0.11204085 -409.8223 0 1628800 -409.8223 -409.8223 -0.021357348 0.088723874 -0.046390882 -0.10640504 -409.8223 0 1628900 -409.8223 -409.8223 -0.00082489387 -0.00039732088 -0.0083312917 0.006253931 -409.8223 0 1629000 -409.8223 -409.8223 7.5702839e-05 0.00014225294 9.1717646e-05 -6.8620669e-06 -409.8223 0 1629100 -409.8223 -409.8223 -2.855142e-08 -2.4689991e-08 -1.035086e-07 4.2544325e-08 -409.8223 0 1629158 -409.8223 -409.8223 1.8079546e-09 7.6546643e-09 2.7174145e-09 -4.9482149e-09 -409.8223 0 Loop time of 1.16979 on 1 procs for 852 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.816858856 -409.822298396 -409.822298396 Force two-norm initial, final = 1.02832 1.14015e-11 Force max component initial, final = 0.970621 6.56111e-12 Final line search alpha, max atom move = 1 6.56111e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 87.39 Neigh | 0.046777 | 0.046777 | 0.046777 | 0.0 | 4.00 Comm | 0.033526 | 0.033526 | 0.033526 | 0.0 | 2.87 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.07 Other | | 0.06624 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629158 -409.73929 -409.73929 274.85621 -178.29943 -8.0923873 1010.9604 -409.73929 0 1629200 -409.74338 -409.74338 -16.289287 -51.603744 20.18763 -17.451748 -409.74338 0 1629300 -409.74358 -409.74358 0.45425674 0.11104653 0.69948431 0.55223936 -409.74358 0 1629400 -409.74358 -409.74358 -0.60228291 -0.48348884 -0.58895292 -0.73440698 -409.74358 0 1629500 -409.74358 -409.74358 -0.13670655 -0.027558094 -0.11720044 -0.26536112 -409.74358 0 1629600 -409.74358 -409.74358 0.024182018 0.017175535 0.043566959 0.011803559 -409.74358 0 1629659 -409.74358 -409.74358 -0.047182769 -0.024144824 -0.036434014 -0.080969468 -409.74358 0 Loop time of 0.371917 on 1 procs for 501 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739289072 -409.743582789 -409.743582789 Force two-norm initial, final = 0.918202 0.000103713 Force max component initial, final = 0.866365 6.93795e-05 Final line search alpha, max atom move = 1 6.93795e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28872 | 0.28872 | 0.28872 | 0.0 | 77.63 Neigh | 0.018798 | 0.018798 | 0.018798 | 0.0 | 5.05 Comm | 0.028049 | 0.028049 | 0.028049 | 0.0 | 7.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.12 Other | | 0.03582 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629659 -409.67339 -409.67339 236.53412 -157.4511 1.9075113 865.14594 -409.67339 0 1629700 -409.67633 -409.67633 -13.850436 -85.306991 -7.3846259 51.14031 -409.67633 0 1629800 -409.67653 -409.67653 -1.4456349 -2.1012352 0.9829865 -3.2186559 -409.67653 0 1629900 -409.67653 -409.67653 0.4633999 0.43692521 0.11237762 0.84089688 -409.67653 0 1630000 -409.67653 -409.67653 0.21301562 0.20562192 0.10618885 0.32723609 -409.67653 0 1630100 -409.67653 -409.67653 -0.04891477 -0.021436659 -0.065221736 -0.060085915 -409.67653 0 1630200 -409.67653 -409.67653 -0.0028439381 0.011362781 -0.02248527 0.002590674 -409.67653 0 1630300 -409.67653 -409.67653 -0.00060674359 0.0013852847 -0.0017395143 -0.0014660012 -409.67653 0 1630400 -409.67653 -409.67653 6.4483701e-08 2.0905433e-07 -7.6161285e-08 6.0558057e-08 -409.67653 0 1630500 -409.67653 -409.67653 -4.7639304e-09 -6.0563532e-09 -3.4950575e-09 -4.7403806e-09 -409.67653 0 1630600 -409.67653 -409.67653 9.6687173e-10 1.8157382e-09 3.5717198e-10 7.2770502e-10 -409.67653 0 1630687 -409.67653 -409.67653 2.7292142e-10 2.8178834e-11 -5.9993724e-10 1.3905227e-09 -409.67653 0 Loop time of 1.16314 on 1 procs for 1028 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673391326 -409.676526604 -409.676526604 Force two-norm initial, final = 0.78603 1.78344e-12 Force max component initial, final = 0.741613 1.19185e-12 Final line search alpha, max atom move = 1 1.19185e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97313 | 0.97313 | 0.97313 | 0.0 | 83.66 Neigh | 0.023228 | 0.023228 | 0.023228 | 0.0 | 2.00 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 1.98 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.016658 | 0.016658 | 0.016658 | 0.0 | 1.43 Other | | 0.1268 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 65 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630687 -409.61995 -409.61995 211.88874 -121.15398 40.528769 716.29142 -409.61995 0 1630700 -409.62174 -409.62174 39.847203 47.619822 42.817151 29.104636 -409.62174 0 1630800 -409.62212 -409.62212 -10.675673 -23.44733 5.921263 -14.500951 -409.62212 0 1630900 -409.62213 -409.62213 0.65961291 0.27870626 0.89876037 0.80137212 -409.62213 0 1631000 -409.62213 -409.62213 0.47856719 0.74419418 0.43595681 0.25555058 -409.62213 0 1631100 -409.62213 -409.62213 0.011777298 0.018879664 -0.044212443 0.060664672 -409.62213 0 1631200 -409.62213 -409.62213 -0.00013031165 0.016075899 -0.013406977 -0.0030598568 -409.62213 0 1631300 -409.62213 -409.62213 0.0022627334 0.0015109749 0.0030295735 0.0022476518 -409.62213 0 1631400 -409.62213 -409.62213 5.4170917e-07 4.1297084e-06 3.5941707e-06 -6.0987516e-06 -409.62213 0 1631500 -409.62213 -409.62213 -5.5536961e-09 1.8910441e-08 -3.9715847e-10 -3.5174371e-08 -409.62213 0 1631530 -409.62213 -409.62213 -3.124326e-09 -6.9675875e-09 -1.0103293e-08 7.6979026e-09 -409.62213 0 Loop time of 1.02428 on 1 procs for 843 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619954173 -409.622128015 -409.622128015 Force two-norm initial, final = 0.650086 1.84621e-11 Force max component initial, final = 0.614166 8.66428e-12 Final line search alpha, max atom move = 1 8.66428e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.872 | 0.872 | 0.872 | 0.0 | 85.13 Neigh | 0.025843 | 0.025843 | 0.025843 | 0.0 | 2.52 Comm | 0.029979 | 0.029979 | 0.029979 | 0.0 | 2.93 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.08 Other | | 0.09549 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631530 -409.57986 -409.57986 146.78496 -95.166555 3.913785 531.60764 -409.57986 0 1631600 -409.58104 -409.58104 6.4714386 7.0773355 0.36877233 11.968208 -409.58104 0 1631700 -409.58105 -409.58105 0.40084981 0.14155188 0.51361976 0.5473778 -409.58105 0 1631800 -409.58105 -409.58105 0.016675035 -0.002779586 0.0069505846 0.045854107 -409.58105 0 1631842 -409.58105 -409.58105 -0.001173477 -0.0032841463 0.001886592 -0.0021228767 -409.58105 0 Loop time of 0.383432 on 1 procs for 312 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.579858434 -409.581054949 -409.581054949 Force two-norm initial, final = 0.482477 7.76528e-06 Force max component initial, final = 0.455925 2.81725e-06 Final line search alpha, max atom move = 1 2.81725e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30356 | 0.30356 | 0.30356 | 0.0 | 79.17 Neigh | 0.033207 | 0.033207 | 0.033207 | 0.0 | 8.66 Comm | 0.0081067 | 0.0081067 | 0.0081067 | 0.0 | 2.11 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.08 Other | | 0.0382 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631842 -409.55215 -409.55215 101.50571 -59.643908 5.0696782 359.09135 -409.55215 0 1631900 -409.55269 -409.55269 5.4104617 -2.0917261 7.8342795 10.488832 -409.55269 0 1632000 -409.5527 -409.5527 -0.81555782 0.16108572 -0.078763257 -2.5289959 -409.5527 0 1632100 -409.5527 -409.5527 -0.18513618 0.065118897 -1.8395163 1.2189889 -409.5527 0 1632200 -409.5527 -409.5527 -0.10113547 -0.021769032 -0.27029157 -0.011345809 -409.5527 0 1632254 -409.5527 -409.5527 0.12608603 0.092163054 0.18090521 0.10518982 -409.5527 0 Loop time of 0.272435 on 1 procs for 412 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.552149075 -409.552704521 -409.552704521 Force two-norm initial, final = 0.325349 0.000196462 Force max component initial, final = 0.308019 0.000155191 Final line search alpha, max atom move = 1 0.000155191 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21702 | 0.21702 | 0.21702 | 0.0 | 79.66 Neigh | 0.017519 | 0.017519 | 0.017519 | 0.0 | 6.43 Comm | 0.0097337 | 0.0097337 | 0.0097337 | 0.0 | 3.57 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.14 Other | | 0.02769 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 52 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632254 -409.53764 -409.53764 98.073689 74.237718 5.0934652 214.88988 -409.53764 0 1632300 -409.53783 -409.53783 0.22784853 -6.0874185 6.0073184 0.76364572 -409.53783 0 1632400 -409.53784 -409.53784 -0.39649281 0.12510506 0.10004 -1.4146235 -409.53784 0 1632500 -409.53784 -409.53784 0.10487469 0.46189923 0.33467202 -0.48194719 -409.53784 0 1632600 -409.53784 -409.53784 -0.031750935 -0.057231811 -0.15227381 0.11425281 -409.53784 0 1632700 -409.53784 -409.53784 -0.003286071 -0.026854322 0.023169693 -0.0061735842 -409.53784 0 1632800 -409.53784 -409.53784 7.2406579e-05 0.00016747361 -1.772856e-05 6.747469e-05 -409.53784 0 1632900 -409.53784 -409.53784 1.1789805e-05 5.3675607e-06 2.2363128e-05 7.6387259e-06 -409.53784 0 1633000 -409.53784 -409.53784 6.0928388e-08 9.9176578e-08 1.7897699e-08 6.5710887e-08 -409.53784 0 1633100 -409.53784 -409.53784 -6.3058066e-09 -2.391542e-09 -8.9653607e-09 -7.5605171e-09 -409.53784 0 1633200 -409.53784 -409.53784 -4.7213231e-10 -3.2520875e-10 -7.1025074e-10 -3.8093745e-10 -409.53784 0 1633236 -409.53784 -409.53784 -1.7321012e-10 -1.0944516e-09 -3.3968584e-13 5.7516091e-10 -409.53784 0 Loop time of 0.946988 on 1 procs for 982 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.537636163 -409.53784477 -409.53784477 Force two-norm initial, final = 0.202847 1.65139e-12 Force max component initial, final = 0.184347 9.38946e-13 Final line search alpha, max atom move = 1 9.38946e-13 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81392 | 0.81392 | 0.81392 | 0.0 | 85.95 Neigh | 0.0099077 | 0.0099077 | 0.0099077 | 0.0 | 1.05 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 2.30 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.10 Other | | 0.1003 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633236 -409.53726 -409.53726 -0.2568422 -0.64503544 -5.6543794 5.5288883 -409.53726 0 1633300 -409.53727 -409.53727 0.53691184 1.3929153 -0.12951172 0.34733191 -409.53727 0 1633400 -409.53727 -409.53727 2.919399 4.4784856 1.3271323 2.952579 -409.53727 0 1633500 -409.53727 -409.53727 0.0056959689 -0.36519722 -0.33659903 0.71888415 -409.53727 0 1633599 -409.53727 -409.53727 -0.00011361265 -0.0088421772 -0.0081581172 0.016659456 -409.53727 0 Loop time of 0.342142 on 1 procs for 363 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.537257714 -409.537266686 -409.537266686 Force two-norm initial, final = 0.013344 3.41235e-05 Force max component initial, final = 0.00485118 1.42929e-05 Final line search alpha, max atom move = 1 1.42929e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29885 | 0.29885 | 0.29885 | 0.0 | 87.35 Neigh | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.36 Comm | 0.0072105 | 0.0072105 | 0.0072105 | 0.0 | 2.11 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.09 Other | | 0.03448 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633599 -409.55078 -409.55078 -88.849797 -68.6883 -3.6499734 -194.21112 -409.55078 0 1633600 -409.55079 -409.55079 39.505338 43.980435 82.15955 -7.6239702 -409.55079 0 1633700 -409.55095 -409.55095 11.158019 5.2842372 7.7827953 20.407025 -409.55095 0 1633800 -409.55096 -409.55096 0.59697689 0.38280568 1.6468204 -0.23869538 -409.55096 0 1633900 -409.55096 -409.55096 0.23575886 -0.25765046 0.46927596 0.49565107 -409.55096 0 1634000 -409.55096 -409.55096 -0.44557727 -0.31491228 -0.54592073 -0.47589879 -409.55096 0 1634093 -409.55096 -409.55096 0.00063800129 -0.0026445878 0.0058455767 -0.0012869851 -409.55096 0 Loop time of 0.397051 on 1 procs for 494 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550779303 -409.550956969 -409.550956969 Force two-norm initial, final = 0.183829 6.9571e-06 Force max component initial, final = 0.166624 5.01469e-06 Final line search alpha, max atom move = 1 5.01469e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32763 | 0.32763 | 0.32763 | 0.0 | 82.52 Neigh | 0.013116 | 0.013116 | 0.013116 | 0.0 | 3.30 Comm | 0.011805 | 0.011805 | 0.011805 | 0.0 | 2.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.11 Other | | 0.04393 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634093 -409.57774 -409.57774 -95.560578 56.976156 -9.784229 -333.87366 -409.57774 0 1634100 -409.57809 -409.57809 -11.726044 -28.96321 -11.997831 5.7829073 -409.57809 0 1634200 -409.57823 -409.57823 -15.901301 -25.630757 -7.7833006 -14.289845 -409.57823 0 1634300 -409.57824 -409.57824 0.63678396 1.2853166 0.23274224 0.392293 -409.57824 0 1634400 -409.57824 -409.57824 0.0099702286 0.020822505 -0.0099856029 0.019073784 -409.57824 0 1634500 -409.57824 -409.57824 0.00074963243 0.00055093123 0.00094858496 0.00074938111 -409.57824 0 1634600 -409.57824 -409.57824 2.8194161e-08 1.3488478e-08 9.7978103e-09 6.1296194e-08 -409.57824 0 1634700 -409.57824 -409.57824 -1.8252367e-08 -1.702684e-08 -1.978132e-08 -1.7948941e-08 -409.57824 0 1634800 -409.57824 -409.57824 8.2225527e-10 7.8340482e-10 1.0235371e-09 6.5982385e-10 -409.57824 0 1634816 -409.57824 -409.57824 -2.2174925e-10 -3.0218083e-09 9.1767991e-10 1.4388807e-09 -409.57824 0 Loop time of 1.04229 on 1 procs for 723 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577738638 -409.578241092 -409.578241092 Force two-norm initial, final = 0.302758 3.19879e-12 Force max component initial, final = 0.286422 2.59194e-12 Final line search alpha, max atom move = 1 2.59194e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88417 | 0.88417 | 0.88417 | 0.0 | 84.83 Neigh | 0.025377 | 0.025377 | 0.025377 | 0.0 | 2.43 Comm | 0.030906 | 0.030906 | 0.030906 | 0.0 | 2.97 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.07 Other | | 0.1009 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634816 -409.61711 -409.61711 -136.90569 90.439489 -8.9219966 -492.23456 -409.61711 0 1634900 -409.6182 -409.6182 -1.2624243 0.38005738 -2.4370388 -1.7302915 -409.6182 0 1635000 -409.6182 -409.6182 -0.94527202 1.3049751 -0.12749694 -4.0132942 -409.6182 0 1635100 -409.6182 -409.6182 -0.43538603 -0.097383249 -1.4515037 0.24272886 -409.6182 0 1635200 -409.61821 -409.61821 -0.080656943 -0.17914661 0.59919406 -0.66201828 -409.61821 0 1635300 -409.61821 -409.61821 -0.016428582 -0.017097795 -0.0202522 -0.011935752 -409.61821 0 1635400 -409.61821 -409.61821 -0.00042717752 -0.00020674646 -0.00038654985 -0.00068823625 -409.61821 0 1635500 -409.61821 -409.61821 2.3171104e-07 2.9590638e-06 5.4896788e-06 -7.7536094e-06 -409.61821 0 1635597 -409.61821 -409.61821 -1.9199452e-09 -8.8397778e-08 4.642828e-08 3.6209662e-08 -409.61821 0 Loop time of 0.994853 on 1 procs for 781 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.617109717 -409.618205065 -409.618205065 Force two-norm initial, final = 0.447049 9.19857e-11 Force max component initial, final = 0.42223 7.58086e-11 Final line search alpha, max atom move = 1 7.58086e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8347 | 0.8347 | 0.8347 | 0.0 | 83.90 Neigh | 0.027846 | 0.027846 | 0.027846 | 0.0 | 2.80 Comm | 0.029712 | 0.029712 | 0.029712 | 0.0 | 2.99 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.08 Other | | 0.1017 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 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 = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635597 -409.66927 -409.66927 -226.83894 98.727923 -102.04406 -677.20068 -409.66927 0 1635600 -409.66956 -409.66956 247.62868 -210.30642 286.79286 666.39961 -409.66956 0 1635700 -409.67136 -409.67136 3.6409735 5.8906454 4.4707525 0.56152254 -409.67136 0 1635800 -409.67136 -409.67136 -0.58941691 -2.3654297 -0.17125661 0.76843562 -409.67136 0 1635900 -409.67136 -409.67136 0.036208459 -0.27349403 -0.13478943 0.51690884 -409.67136 0 1636000 -409.67136 -409.67136 0.23587798 0.052530465 -1.3840554 2.0391589 -409.67136 0 1636100 -409.67136 -409.67136 -0.0026989121 -0.012685881 -0.010091031 0.014680176 -409.67136 0 1636200 -409.67136 -409.67136 0.0019202127 0.0085585084 0.022463737 -0.025261608 -409.67136 0 1636300 -409.67136 -409.67136 -0.0017068379 -0.00022533894 0.0013469704 -0.0062421451 -409.67136 0 1636400 -409.67136 -409.67136 -6.2129374e-08 1.5656169e-07 -2.8628189e-07 -5.666792e-08 -409.67136 0 1636500 -409.67136 -409.67136 -1.3518687e-08 -9.9439462e-09 9.2938383e-09 -3.9905954e-08 -409.67136 0 1636600 -409.67136 -409.67136 -1.4636437e-09 2.7386525e-09 -5.7681032e-09 -1.3614805e-09 -409.67136 0 1636632 -409.67136 -409.67136 6.6876124e-10 -7.8616004e-10 9.3847016e-10 1.8539736e-09 -409.67136 0 Loop time of 0.739039 on 1 procs for 1035 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669268478 -409.67135965 -409.67135965 Force two-norm initial, final = 0.617841 2.37908e-12 Force max component initial, final = 0.580799 1.59011e-12 Final line search alpha, max atom move = 1 1.59011e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60867 | 0.60867 | 0.60867 | 0.0 | 82.36 Neigh | 0.019199 | 0.019199 | 0.019199 | 0.0 | 2.60 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 3.54 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.14 Other | | 0.08371 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14620 ave 14620 max 14620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14620 Ave neighs/atom = 126.034 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636632 -409.73432 -409.73432 -217.35924 143.41944 -8.9447247 -786.55245 -409.73432 0 1636700 -409.73715 -409.73715 -9.1415134 -0.26067099 -16.105568 -11.058302 -409.73715 0 1636800 -409.73719 -409.73719 0.82065812 3.2531309 0.82379254 -1.6149491 -409.73719 0 1636900 -409.73719 -409.73719 -0.30741666 -0.056684486 -2.142924 1.2773585 -409.73719 0 1637000 -409.73719 -409.73719 0.0058230613 0.033795048 -0.21906088 0.20273502 -409.73719 0 1637100 -409.73719 -409.73719 0.010510866 -0.011349146 0.041105507 0.0017762368 -409.73719 0 1637200 -409.73719 -409.73719 -3.5498859e-05 -0.00017194787 -0.00010456272 0.00017001402 -409.73719 0 1637300 -409.73719 -409.73719 -2.0418232e-07 3.7820295e-07 1.9173473e-07 -1.1824847e-06 -409.73719 0 1637400 -409.73719 -409.73719 1.5164934e-07 1.7372183e-07 7.0606584e-08 2.106196e-07 -409.73719 0 1637500 -409.73719 -409.73719 2.8017674e-09 9.512466e-10 4.3335763e-09 3.1204793e-09 -409.73719 0 1637528 -409.73719 -409.73719 -3.7516514e-09 -5.4080057e-09 -3.3415332e-09 -2.5054154e-09 -409.73719 0 Loop time of 1.09712 on 1 procs for 896 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734316826 -409.737188873 -409.737188873 Force two-norm initial, final = 0.714471 6.59163e-12 Force max component initial, final = 0.674422 4.63529e-12 Final line search alpha, max atom move = 1 4.63529e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93636 | 0.93636 | 0.93636 | 0.0 | 85.35 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 2.25 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 3.46 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.08 Other | | 0.09705 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637528 -409.81071 -409.81071 -249.78607 160.23679 0.29679081 -909.89178 -409.81071 0 1637600 -409.81456 -409.81456 7.4413245 9.2727825 12.30092 0.7502707 -409.81456 0 1637700 -409.81463 -409.81463 2.5076657 5.0548349 -0.12124149 2.5894035 -409.81463 0 1637800 -409.81463 -409.81463 0.93100526 -0.21738704 1.0934566 1.9169463 -409.81463 0 1637900 -409.81463 -409.81463 -0.14632292 -1.018748 0.1287001 0.4510792 -409.81463 0 1638000 -409.81463 -409.81463 -0.25093214 -0.51066997 -0.11901988 -0.12310656 -409.81463 0 1638100 -409.81463 -409.81463 -0.1691462 -0.13431446 -0.18286601 -0.19025812 -409.81463 0 1638200 -409.81463 -409.81463 -0.39634183 -0.20647305 -0.52032215 -0.46223031 -409.81463 0 1638300 -409.81463 -409.81463 -0.064137391 -0.075023998 -0.014937462 -0.10245071 -409.81463 0 1638360 -409.81463 -409.81463 -5.6574952e-05 0.00269094 1.243566e-06 -0.0028619084 -409.81463 0 Loop time of 0.691527 on 1 procs for 832 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.810712937 -409.814630159 -409.814630159 Force two-norm initial, final = 0.826039 4.02029e-06 Force max component initial, final = 0.779987 2.45363e-06 Final line search alpha, max atom move = 1 2.45363e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57831 | 0.57831 | 0.57831 | 0.0 | 83.63 Neigh | 0.023141 | 0.023141 | 0.023141 | 0.0 | 3.35 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 3.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.13 Other | | 0.06768 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638360 -409.89822 -409.89822 -323.65962 139.02161 14.049148 -1124.0496 -409.89822 0 1638400 -409.90354 -409.90354 -37.055976 -67.623436 -126.0479 82.503409 -409.90354 0 1638500 -409.90379 -409.90379 -14.488846 -33.646875 -2.6364629 -7.1831992 -409.90379 0 1638600 -409.9038 -409.9038 0.13338816 0.29812882 -0.66221626 0.7642519 -409.9038 0 1638700 -409.9038 -409.9038 0.2085332 0.37476192 -0.13947709 0.39031478 -409.9038 0 1638719 -409.9038 -409.9038 0.035828471 0.05123181 0.041827004 0.0144266 -409.9038 0 Loop time of 0.553765 on 1 procs for 359 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.898220494 -409.903799564 -409.903799564 Force two-norm initial, final = 1.00815 0.000112953 Force max component initial, final = 0.963303 4.38821e-05 Final line search alpha, max atom move = 1 4.38821e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43031 | 0.43031 | 0.43031 | 0.0 | 77.71 Neigh | 0.069107 | 0.069107 | 0.069107 | 0.0 | 12.48 Comm | 0.026747 | 0.026747 | 0.026747 | 0.0 | 4.83 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.06 Other | | 0.02718 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638719 -409.99668 -409.99668 -371.39131 97.712759 17.718781 -1229.6055 -409.99668 0 1638800 -410.00336 -410.00336 -6.3743895 -4.4964565 -0.15422276 -14.472489 -410.00336 0 1638900 -410.00343 -410.00343 0.29481964 1.0426218 0.16070048 -0.31886339 -410.00343 0 1639000 -410.00343 -410.00343 -0.077912825 0.14247047 0.097631257 -0.47384021 -410.00343 0 1639100 -410.00343 -410.00343 0.22993018 -0.24275276 0.24984661 0.68269668 -410.00343 0 1639200 -410.00343 -410.00343 0.04377832 0.036304357 0.12973954 -0.034708941 -410.00343 0 1639300 -410.00343 -410.00343 -0.0053195627 -0.0065508471 -0.0046062635 -0.0048015775 -410.00343 0 1639342 -410.00343 -410.00343 -0.0055940334 -0.010351881 -0.00371806 -0.0027121587 -410.00343 0 Loop time of 0.837438 on 1 procs for 623 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.996675643 -410.003432331 -410.003432331 Force two-norm initial, final = 1.09885 9.76792e-06 Force max component initial, final = 1.05341 8.86341e-06 Final line search alpha, max atom move = 1 8.86341e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64955 | 0.64955 | 0.64955 | 0.0 | 77.56 Neigh | 0.057101 | 0.057101 | 0.057101 | 0.0 | 6.82 Comm | 0.03069 | 0.03069 | 0.03069 | 0.0 | 3.66 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.07 Other | | 0.0994 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639342 -410.10326 -410.10326 -345.00068 101.49857 41.649233 -1178.1499 -410.10326 0 1639400 -410.10977 -410.10977 -50.571973 -44.146388 -77.452191 -30.11734 -410.10977 0 1639500 -410.11008 -410.11008 -5.3419122 -8.9416266 -3.4985841 -3.585526 -410.11008 0 1639600 -410.11009 -410.11009 -0.063079467 0.04298238 -0.15564151 -0.076579266 -410.11009 0 1639700 -410.11009 -410.11009 0.00066297072 0.059034989 0.010043164 -0.067089241 -410.11009 0 1639800 -410.11009 -410.11009 -0.06253269 -0.12251305 -0.17795964 0.11287462 -410.11009 0 1639803 -410.11009 -410.11009 -0.011425958 0.039749481 -0.070698967 -0.0033283892 -410.11009 0 Loop time of 0.345855 on 1 procs for 461 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.103263537 -410.110089326 -410.110089326 Force two-norm initial, final = 1.05992 7.9864e-05 Force max component initial, final = 1.00895 6.05252e-05 Final line search alpha, max atom move = 1 6.05252e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26158 | 0.26158 | 0.26158 | 0.0 | 75.63 Neigh | 0.037667 | 0.037667 | 0.037667 | 0.0 | 10.89 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 3.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03315 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639803 -410.21267 -410.21267 -324.69068 60.205155 50.76601 -1085.0432 -410.21267 0 1639900 -410.21955 -410.21955 -2.7586265 3.829312 5.4757873 -17.580979 -410.21955 0 1640000 -410.21959 -410.21959 2.1828429 3.0700867 1.0831644 2.3952775 -410.21959 0 1640100 -410.2196 -410.2196 -0.38131541 -0.088289095 0.39320575 -1.4488629 -410.2196 0 1640200 -410.2196 -410.2196 -0.33872117 -1.0622775 -0.3575808 0.40369481 -410.2196 0 1640300 -410.2196 -410.2196 -0.014584725 -0.1073752 0.039224475 0.024396547 -410.2196 0 1640400 -410.2196 -410.2196 -0.00053963898 -0.0012538636 -0.0027712415 0.0024061882 -410.2196 0 1640500 -410.2196 -410.2196 -6.6724054e-05 -3.6363608e-05 -5.4374894e-05 -0.00010943366 -410.2196 0 1640600 -410.2196 -410.2196 -1.4926685e-07 -2.5773793e-07 -3.9333477e-08 -1.5072915e-07 -410.2196 0 1640700 -410.2196 -410.2196 1.0831651e-09 4.7773555e-10 7.3474514e-10 2.0370146e-09 -410.2196 0 1640754 -410.2196 -410.2196 -3.7463091e-09 -1.0775057e-09 -5.7272726e-09 -4.4341491e-09 -410.2196 0 Loop time of 1.26463 on 1 procs for 951 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212674634 -410.219595732 -410.219595732 Force two-norm initial, final = 0.981842 6.33382e-12 Force max component initial, final = 0.928899 4.9013e-12 Final line search alpha, max atom move = 1 4.9013e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 86.34 Neigh | 0.032278 | 0.032278 | 0.032278 | 0.0 | 2.55 Comm | 0.0438 | 0.0438 | 0.0438 | 0.0 | 3.46 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.08 Other | | 0.09553 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640754 -410.3197 -410.3197 -270.40056 66.616426 130.91033 -1008.7284 -410.3197 0 1640800 -410.32519 -410.32519 -30.96674 -38.940456 -13.297284 -40.66248 -410.32519 0 1640900 -410.32541 -410.32541 -1.183691 -14.072225 5.6414844 4.8796672 -410.32541 0 1641000 -410.32542 -410.32542 2.776839 4.0533218 3.6121287 0.66506657 -410.32542 0 1641100 -410.32542 -410.32542 -0.074247086 0.63641941 -2.2011229 1.3419623 -410.32542 0 1641200 -410.32542 -410.32542 0.040972254 0.073753182 -0.046599857 0.095763438 -410.32542 0 1641300 -410.32542 -410.32542 0.0068361637 0.0092662854 0.019038186 -0.0077959799 -410.32542 0 1641400 -410.32542 -410.32542 0.0092251392 0.0032451953 0.012329251 0.012100971 -410.32542 0 1641445 -410.32542 -410.32542 -0.00019576648 -0.0043113483 -0.0010817918 0.0048058407 -410.32542 0 Loop time of 1.07556 on 1 procs for 691 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319704135 -410.325422155 -410.325422155 Force two-norm initial, final = 0.920073 5.74652e-06 Force max component initial, final = 0.863271 4.11391e-06 Final line search alpha, max atom move = 1 4.11391e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86314 | 0.86314 | 0.86314 | 0.0 | 80.25 Neigh | 0.074637 | 0.074637 | 0.074637 | 0.0 | 6.94 Comm | 0.048144 | 0.048144 | 0.048144 | 0.0 | 4.48 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.07 Other | | 0.08875 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 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 = 120 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641445 -410.4159 -410.4159 -233.1013 -6.3955778 181.41579 -874.32411 -410.4159 0 1641500 -410.42047 -410.42047 17.079799 26.104639 18.108563 7.0261968 -410.42047 0 1641600 -410.4206 -410.4206 2.1278255 0.94985975 3.1758396 2.2577771 -410.4206 0 1641700 -410.4206 -410.4206 1.6186468 1.6904331 0.67387862 2.4916286 -410.4206 0 1641800 -410.4206 -410.4206 0.0086481246 0.009580287 0.0072970453 0.0090670414 -410.4206 0 1641873 -410.4206 -410.4206 3.1717657e-06 -6.1760413e-06 1.0464048e-05 5.2272906e-06 -410.4206 0 Loop time of 0.648528 on 1 procs for 428 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415895207 -410.420603554 -410.420603554 Force two-norm initial, final = 0.806891 4.24417e-08 Force max component initial, final = 0.748062 8.94954e-09 Final line search alpha, max atom move = 1 8.94954e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45657 | 0.45657 | 0.45657 | 0.0 | 70.40 Neigh | 0.089983 | 0.089983 | 0.089983 | 0.0 | 13.87 Comm | 0.012407 | 0.012407 | 0.012407 | 0.0 | 1.91 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.07 Other | | 0.08907 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641873 -410.49546 -410.49546 -181.41209 -92.964109 237.42227 -688.69443 -410.49546 0 1641900 -410.49818 -410.49818 -6.3900536 -3.9946341 -4.5964221 -10.579105 -410.49818 0 1642000 -410.49835 -410.49835 2.556596 4.8194278 6.0593423 -3.2089822 -410.49835 0 1642100 -410.49835 -410.49835 -1.2013663 -0.57465867 -1.3417921 -1.687648 -410.49835 0 1642200 -410.49835 -410.49835 -0.5107808 -0.32932398 -1.2634114 0.060392972 -410.49835 0 1642300 -410.49835 -410.49835 -0.5527743 -0.53386121 -0.42488131 -0.69958037 -410.49835 0 1642400 -410.49835 -410.49835 0.023169731 0.02232949 0.05281676 -0.0056370571 -410.49835 0 1642500 -410.49835 -410.49835 0.0026074263 -0.0020202221 0.0034691349 0.0063733662 -410.49835 0 1642514 -410.49835 -410.49835 -0.021991262 -0.024485177 -0.023161594 -0.018327016 -410.49835 0 Loop time of 0.775845 on 1 procs for 641 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495455458 -410.498347804 -410.498347804 Force two-norm initial, final = 0.662622 3.30411e-05 Force max component initial, final = 0.5891 2.09407e-05 Final line search alpha, max atom move = 1 2.09407e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65369 | 0.65369 | 0.65369 | 0.0 | 84.25 Neigh | 0.044772 | 0.044772 | 0.044772 | 0.0 | 5.77 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 1.97 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.08 Other | | 0.06137 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642514 -410.55161 -410.55161 -159.7923 -219.88945 290.66849 -550.15596 -410.55161 0 1642600 -410.55327 -410.55327 -7.4606324 -4.5425146 -11.392034 -6.4473491 -410.55327 0 1642700 -410.55328 -410.55328 -3.5560256 -3.8789802 -3.6912011 -3.0978956 -410.55328 0 1642800 -410.55328 -410.55328 0.11888464 0.559944 1.5823168 -1.7856069 -410.55328 0 1642900 -410.55328 -410.55328 -0.036799145 -0.1622189 -0.035000872 0.086822333 -410.55328 0 1643000 -410.55328 -410.55328 -0.016418159 0.0013968012 -0.038061706 -0.012589571 -410.55328 0 1643100 -410.55328 -410.55328 -4.6080909e-05 -0.00017450097 8.9992721e-05 -5.3734481e-05 -410.55328 0 1643181 -410.55328 -410.55328 0.0002182911 0.00026977755 0.00014827373 0.00023682204 -410.55328 0 Loop time of 0.601544 on 1 procs for 667 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.551611577 -410.553281009 -410.553281009 Force two-norm initial, final = 0.585119 3.34569e-07 Force max component initial, final = 0.470526 2.30725e-07 Final line search alpha, max atom move = 1 2.30725e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5109 | 0.5109 | 0.5109 | 0.0 | 84.93 Neigh | 0.017361 | 0.017361 | 0.017361 | 0.0 | 2.89 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 2.51 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.10 Other | | 0.05744 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643181 -410.5822 -410.5822 -86.352016 -301.34561 336.49348 -294.20392 -410.5822 0 1643200 -410.58269 -410.58269 -8.2168278 -32.409466 -5.5734548 13.332437 -410.58269 0 1643300 -410.58276 -410.58276 0.07462457 -1.0233848 -0.88415376 2.1314123 -410.58276 0 1643400 -410.58276 -410.58276 -0.25226206 0.12001535 -1.0713099 0.19450841 -410.58276 0 1643500 -410.58276 -410.58276 -0.11589972 0.068199869 0.14513688 -0.5610359 -410.58276 0 1643600 -410.58276 -410.58276 -0.03897627 -0.13745689 0.036893169 -0.016365086 -410.58276 0 1643700 -410.58276 -410.58276 0.00019577993 0.00095878282 -0.00071237509 0.00034093205 -410.58276 0 1643800 -410.58276 -410.58276 4.0035182e-05 3.7820721e-05 5.3312387e-05 2.8972439e-05 -410.58276 0 1643900 -410.58276 -410.58276 1.2661446e-06 -1.1026276e-06 3.4570218e-06 1.4440397e-06 -410.58276 0 1644000 -410.58276 -410.58276 1.3024969e-09 -6.7831843e-09 1.4653598e-09 9.2253153e-09 -410.58276 0 1644100 -410.58276 -410.58276 -4.2563435e-09 -6.2282821e-09 -4.5175569e-10 -6.0889926e-09 -410.58276 0 1644200 -410.58276 -410.58276 -1.0126479e-09 -2.7122707e-10 -2.5826783e-10 -2.5084487e-09 -410.58276 0 1644221 -410.58276 -410.58276 -2.3851615e-09 1.3594218e-09 -3.7568731e-09 -4.7580332e-09 -410.58276 0 Loop time of 1.27838 on 1 procs for 1040 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58219905 -410.582756034 -410.582756034 Force two-norm initial, final = 0.468725 5.44188e-12 Force max component initial, final = 0.287753 4.06921e-12 Final line search alpha, max atom move = 1 4.06921e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 83.37 Neigh | 0.010393 | 0.010393 | 0.010393 | 0.0 | 0.81 Comm | 0.070685 | 0.070685 | 0.070685 | 0.0 | 5.53 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.09 Other | | 0.1302 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644221 -410.5878 -410.5878 -15.212853 -361.90489 366.3722 -50.105871 -410.5878 0 1644300 -410.58793 -410.58793 -4.0019059 -5.7070433 -6.9535323 0.65485783 -410.58793 0 1644400 -410.58793 -410.58793 -1.7069815 -1.4783665 -0.64540474 -2.9971734 -410.58793 0 1644500 -410.58793 -410.58793 0.33961217 0.59315072 0.45964255 -0.033956758 -410.58793 0 1644600 -410.58793 -410.58793 0.00025420053 0.0011442728 0.00047037352 -0.00085204473 -410.58793 0 1644700 -410.58793 -410.58793 0.00010951433 0.00016908732 -8.6375074e-05 0.00024583076 -410.58793 0 1644800 -410.58793 -410.58793 6.1062403e-06 1.2792646e-05 1.0637818e-05 -5.1117431e-06 -410.58793 0 1644900 -410.58793 -410.58793 1.826493e-08 2.004853e-07 -1.5925858e-07 1.3568073e-08 -410.58793 0 1644963 -410.58793 -410.58793 2.5102368e-09 3.1230663e-09 2.0477942e-09 2.3598501e-09 -410.58793 0 Loop time of 0.966154 on 1 procs for 742 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.587797984 -410.587930544 -410.587930544 Force two-norm initial, final = 0.443039 4.70917e-12 Force max component initial, final = 0.313284 2.67131e-12 Final line search alpha, max atom move = 1 2.67131e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8463 | 0.8463 | 0.8463 | 0.0 | 87.59 Neigh | 0.0044107 | 0.0044107 | 0.0044107 | 0.0 | 0.46 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 2.03 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.09 Other | | 0.09481 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644963 -410.57282 -410.57282 44.897488 -393.86873 375.61856 152.94264 -410.57282 0 1645000 -410.57305 -410.57305 1.3316066 4.6728702 -3.6639381 2.9858878 -410.57305 0 1645100 -410.57306 -410.57306 -0.54733052 -1.3639376 1.6670922 -1.9451462 -410.57306 0 1645200 -410.57306 -410.57306 0.71402405 1.0082502 0.64570754 0.48811438 -410.57306 0 1645300 -410.57306 -410.57306 0.20512865 0.29528351 -0.25661945 0.57672189 -410.57306 0 1645400 -410.57306 -410.57306 0.028501242 -0.020026815 0.02516231 0.08036823 -410.57306 0 1645500 -410.57306 -410.57306 -0.00015128373 -0.00033031668 -0.00014924265 2.5708156e-05 -410.57306 0 1645600 -410.57306 -410.57306 -0.00010272395 -6.5065105e-05 -0.00012043298 -0.00012267377 -410.57306 0 1645700 -410.57306 -410.57306 -5.1307169e-09 1.3770631e-07 9.3185022e-08 -2.4628348e-07 -410.57306 0 1645800 -410.57306 -410.57306 -6.4541931e-08 -5.1135335e-08 -4.5675009e-08 -9.6815448e-08 -410.57306 0 1645900 -410.57306 -410.57306 5.5295656e-08 7.6106367e-08 3.3412262e-08 5.636834e-08 -410.57306 0 1646000 -410.57306 -410.57306 9.901128e-10 8.5597274e-09 -7.0540202e-09 1.4646312e-09 -410.57306 0 1646100 -410.57306 -410.57306 4.6509362e-09 -3.9283283e-09 1.3030709e-08 4.8504275e-09 -410.57306 0 1646113 -410.57306 -410.57306 -2.0043665e-09 2.9145913e-10 -2.3280783e-09 -3.9764802e-09 -410.57306 0 Loop time of 1.30567 on 1 procs for 1150 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572821539 -410.573060801 -410.573060801 Force two-norm initial, final = 0.485537 4.34181e-12 Force max component initial, final = 0.336792 3.40008e-12 Final line search alpha, max atom move = 1 3.40008e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0511 | 1.0511 | 1.0511 | 0.0 | 80.50 Neigh | 0.0082352 | 0.0082352 | 0.0082352 | 0.0 | 0.63 Comm | 0.076144 | 0.076144 | 0.076144 | 0.0 | 5.83 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.10 Other | | 0.1687 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646113 -410.58587 -410.58587 -37.998115 -4.4568882 20.829608 -130.36706 -410.58587 0 1646200 -410.58596 -410.58596 -0.79459759 -0.64275544 0.17304151 -1.9140788 -410.58596 0 1646300 -410.58596 -410.58596 0.34190476 0.71890285 -0.086850845 0.39366227 -410.58596 0 1646400 -410.58596 -410.58596 -0.19194254 -0.20775771 -0.35633761 -0.011732308 -410.58596 0 1646500 -410.58596 -410.58596 -0.0013325659 0.077917552 -0.10130893 0.019393683 -410.58596 0 1646600 -410.58596 -410.58596 -4.7939325e-06 -7.0543519e-06 -9.4591918e-07 -6.3815263e-06 -410.58596 0 1646659 -410.58596 -410.58596 7.3090408e-07 1.19468e-05 3.3989985e-06 -1.3153086e-05 -410.58596 0 Loop time of 0.851159 on 1 procs for 546 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.585869678 -410.585959958 -410.585959958 Force two-norm initial, final = 0.118766 1.55203e-08 Force max component initial, final = 0.111479 1.12479e-08 Final line search alpha, max atom move = 1 1.12479e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7052 | 0.7052 | 0.7052 | 0.0 | 82.85 Neigh | 0.0063031 | 0.0063031 | 0.0063031 | 0.0 | 0.74 Comm | 0.04721 | 0.04721 | 0.04721 | 0.0 | 5.55 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.08 Other | | 0.09171 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646659 -410.55836 -410.55836 82.948412 -400.48425 372.73614 276.59334 -410.55836 0 1646700 -410.55884 -410.55884 15.624857 22.158294 13.299848 11.416428 -410.55884 0 1646800 -410.55885 -410.55885 -0.12578836 1.4999005 -0.53866599 -1.3385996 -410.55885 0 1646900 -410.55885 -410.55885 0.30436503 0.15060753 0.58665037 0.1758372 -410.55885 0 1647000 -410.55885 -410.55885 -0.055726738 -0.01993796 -0.096326051 -0.050916205 -410.55885 0 1647100 -410.55885 -410.55885 2.480871e-06 1.7983702e-05 -2.7010117e-05 1.6469028e-05 -410.55885 0 1647200 -410.55885 -410.55885 -1.9032943e-09 -6.030808e-08 4.8161272e-08 6.4369252e-09 -410.55885 0 1647300 -410.55885 -410.55885 1.5346381e-09 -3.1798527e-09 5.2888921e-09 2.4948749e-09 -410.55885 0 1647332 -410.55885 -410.55885 -4.0079696e-10 -4.6251576e-11 1.3080352e-09 -2.4641744e-09 -410.55885 0 Loop time of 1.00851 on 1 procs for 673 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558358536 -410.558853468 -410.558853468 Force two-norm initial, final = 0.529997 3.21372e-12 Force max component initial, final = 0.342451 2.10692e-12 Final line search alpha, max atom move = 1 2.10692e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84388 | 0.84388 | 0.84388 | 0.0 | 83.68 Neigh | 0.017529 | 0.017529 | 0.017529 | 0.0 | 1.74 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 1.73 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.07 Other | | 0.1288 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647332 -410.52307 -410.52307 108.51652 -374.26767 341.2502 358.56702 -410.52307 0 1647400 -410.52378 -410.52378 -5.2916253 -6.5095765 -9.6560841 0.29078471 -410.52378 0 1647500 -410.52379 -410.52379 0.66581575 0.81903104 0.075490756 1.1029255 -410.52379 0 1647600 -410.52379 -410.52379 -0.011760693 0.0218106 -0.022625817 -0.034466862 -410.52379 0 1647700 -410.52379 -410.52379 4.8092583e-05 0.0008575526 -0.00082764351 0.00011436866 -410.52379 0 1647750 -410.52379 -410.52379 0.00044963077 0.00022692861 0.00042541819 0.0006965455 -410.52379 0 Loop time of 0.442672 on 1 procs for 418 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523071013 -410.523793993 -410.523793993 Force two-norm initial, final = 0.540018 7.25744e-07 Force max component initial, final = 0.320052 5.95586e-07 Final line search alpha, max atom move = 1 5.95586e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33183 | 0.33183 | 0.33183 | 0.0 | 74.96 Neigh | 0.015959 | 0.015959 | 0.015959 | 0.0 | 3.61 Comm | 0.03719 | 0.03719 | 0.03719 | 0.0 | 8.40 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.08 Other | | 0.05723 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647750 -410.48591 -410.48591 116.22502 -325.63879 294.69388 379.61996 -410.48591 0 1647800 -410.48665 -410.48665 15.218169 0.34562276 -8.7055192 54.014403 -410.48665 0 1647900 -410.48667 -410.48667 -5.8833764 -3.8673879 -6.974317 -6.8084243 -410.48667 0 1648000 -410.48667 -410.48667 -0.0094437255 -0.0060090549 -0.032642471 0.01032035 -410.48667 0 1648100 -410.48667 -410.48667 -0.0027465858 -0.004374641 0.0052254243 -0.0090905406 -410.48667 0 1648200 -410.48667 -410.48667 -3.5158602e-07 -9.3404178e-06 2.7102775e-07 8.014632e-06 -410.48667 0 1648281 -410.48667 -410.48667 1.661111e-08 4.1709169e-08 -1.8094468e-08 2.621863e-08 -410.48667 0 Loop time of 0.340371 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485905186 -410.486668499 -410.486668499 Force two-norm initial, final = 0.50744 4.57464e-11 Force max component initial, final = 0.324655 3.56829e-11 Final line search alpha, max atom move = 1 3.56829e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27509 | 0.27509 | 0.27509 | 0.0 | 80.82 Neigh | 0.0174 | 0.0174 | 0.0174 | 0.0 | 5.11 Comm | 0.012095 | 0.012095 | 0.012095 | 0.0 | 3.55 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.14 Other | | 0.03521 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648281 -410.45161 -410.45161 109.01979 -260.93295 237.80437 350.18797 -410.45161 0 1648300 -410.45217 -410.45217 70.802225 50.93563 138.99186 22.479184 -410.45217 0 1648400 -410.45224 -410.45224 -2.0511595 0.10970438 -6.3314424 0.068259685 -410.45224 0 1648500 -410.45224 -410.45224 -0.2925293 -0.32961177 -0.72577354 0.17779742 -410.45224 0 1648600 -410.45224 -410.45224 -0.013468489 -0.02025085 -0.026397406 0.0062427893 -410.45224 0 1648668 -410.45224 -410.45224 0.00015907796 0.015902739 0.031016336 -0.046441841 -410.45224 0 Loop time of 0.405574 on 1 procs for 387 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451608366 -410.452235329 -410.452235329 Force two-norm initial, final = 0.435978 4.97953e-05 Force max component initial, final = 0.29951 3.97175e-05 Final line search alpha, max atom move = 1 3.97175e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34294 | 0.34294 | 0.34294 | 0.0 | 84.56 Neigh | 0.012388 | 0.012388 | 0.012388 | 0.0 | 3.05 Comm | 0.0095644 | 0.0095644 | 0.0095644 | 0.0 | 2.36 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.09 Other | | 0.04022 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648668 -410.42358 -410.42358 91.11128 -184.64409 174.78024 283.19769 -410.42358 0 1648700 -410.42396 -410.42396 -3.3918166 -9.0935531 -3.7394304 2.6575336 -410.42396 0 1648800 -410.42398 -410.42398 0.89924093 0.34412817 1.7434772 0.61011739 -410.42398 0 1648900 -410.42398 -410.42398 0.84220383 1.9521584 1.4744787 -0.90002554 -410.42398 0 1649000 -410.42398 -410.42398 0.37728844 -0.015275562 0.48183445 0.66530643 -410.42398 0 1649100 -410.42398 -410.42398 0.0033477129 0.033148877 -0.007853074 -0.015252665 -410.42398 0 1649200 -410.42398 -410.42398 0.006450493 0.044695791 0.013803497 -0.039147809 -410.42398 0 1649300 -410.42398 -410.42398 -0.044026649 -0.063035761 -0.042050429 -0.026993756 -410.42398 0 1649400 -410.42398 -410.42398 -0.17225162 -0.15698243 -0.18134648 -0.17842596 -410.42398 0 1649500 -410.42398 -410.42398 -0.00023805165 -2.206296e-05 -0.00034639019 -0.0003457018 -410.42398 0 1649600 -410.42398 -410.42398 1.0740341e-08 8.3456136e-08 -1.6777122e-08 -3.4457991e-08 -410.42398 0 1649700 -410.42398 -410.42398 -8.4033674e-09 9.8052633e-09 -1.3446349e-08 -2.1569017e-08 -410.42398 0 1649745 -410.42398 -410.42398 -3.9908697e-10 4.4746508e-10 -2.1536696e-09 5.0894357e-10 -410.42398 0 Loop time of 0.915857 on 1 procs for 1077 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423578163 -410.423980895 -410.423980895 Force two-norm initial, final = 0.334422 2.22043e-12 Force max component initial, final = 0.242235 1.84215e-12 Final line search alpha, max atom move = 1 1.84215e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75458 | 0.75458 | 0.75458 | 0.0 | 82.39 Neigh | 0.02772 | 0.02772 | 0.02772 | 0.0 | 3.03 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 2.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.11 Other | | 0.1089 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649745 -410.40581 -410.40581 139.14051 62.013662 123.68649 231.72138 -410.40581 0 1649800 -410.40606 -410.40606 -0.93073893 -2.7847422 4.1471981 -4.1546727 -410.40606 0 1649900 -410.40607 -410.40607 -2.2523029 -2.6958102 -1.7086889 -2.3524095 -410.40607 0 1650000 -410.40607 -410.40607 -0.066355541 -0.043826645 -0.052289982 -0.10295 -410.40607 0 1650100 -410.40607 -410.40607 0.057322044 0.053208297 0.061498071 0.057259764 -410.40607 0 1650200 -410.40607 -410.40607 -3.1686409e-06 -2.2998453e-05 -1.4131373e-05 2.7623903e-05 -410.40607 0 1650300 -410.40607 -410.40607 -1.1608211e-08 -8.5736012e-08 -8.440564e-08 1.3531702e-07 -410.40607 0 1650379 -410.40607 -410.40607 5.9373193e-09 3.8012825e-09 1.148189e-08 2.5287852e-09 -410.40607 0 Loop time of 0.889 on 1 procs for 634 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405812551 -410.40606965 -410.40606965 Force two-norm initial, final = 0.239075 1.07699e-11 Force max component initial, final = 0.198219 9.82286e-12 Final line search alpha, max atom move = 1 9.82286e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69763 | 0.69763 | 0.69763 | 0.0 | 78.47 Neigh | 0.0091925 | 0.0091925 | 0.0091925 | 0.0 | 1.03 Comm | 0.059486 | 0.059486 | 0.059486 | 0.0 | 6.69 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.07 Other | | 0.1219 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650379 -410.39899 -410.39899 23.771093 -46.082316 39.603449 77.792145 -410.39899 0 1650400 -410.39902 -410.39902 5.6221597 5.5615392 0.20065962 11.10428 -410.39902 0 1650500 -410.39902 -410.39902 -0.34515019 0.53104356 -1.7396039 0.17310977 -410.39902 0 1650600 -410.39902 -410.39902 -0.7691848 -1.5070612 0.3413075 -1.1418006 -410.39902 0 1650700 -410.39902 -410.39902 -0.18071523 -0.51471696 -0.42436082 0.39693209 -410.39902 0 1650800 -410.39902 -410.39902 6.8709109e-05 -1.1424745e-05 1.9308524e-05 0.00019824355 -410.39902 0 1650900 -410.39902 -410.39902 0.00025862297 1.0545912e-05 0.00049945321 0.0002658698 -410.39902 0 1651000 -410.39902 -410.39902 3.3620533e-08 -8.6146631e-07 -3.3816989e-07 1.3004978e-06 -410.39902 0 1651071 -410.39902 -410.39902 -1.1352761e-08 -7.0423159e-09 -1.5105264e-08 -1.1910704e-08 -410.39902 0 Loop time of 0.911466 on 1 procs for 692 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398993039 -410.399022182 -410.399022182 Force two-norm initial, final = 0.0867004 2.33313e-11 Force max component initial, final = 0.0665519 1.29227e-11 Final line search alpha, max atom move = 1 1.29227e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75365 | 0.75365 | 0.75365 | 0.0 | 82.69 Neigh | 0.009227 | 0.009227 | 0.009227 | 0.0 | 1.01 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 4.80 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.08 Other | | 0.104 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651071 -410.4015 -410.4015 -5.4268297 41.048742 -26.957837 -30.371394 -410.4015 0 1651100 -410.40151 -410.40151 -1.5495123 0.78522406 1.046398 -6.4801591 -410.40151 0 1651200 -410.40151 -410.40151 -0.63817879 -1.8496079 1.1689416 -1.2338702 -410.40151 0 1651300 -410.40151 -410.40151 -0.031109218 -0.1064967 0.085462567 -0.072293526 -410.40151 0 1651400 -410.40151 -410.40151 -0.024668021 -0.015198804 -0.037766643 -0.021038615 -410.40151 0 1651500 -410.40151 -410.40151 1.4624164e-08 -1.6176315e-07 6.0987342e-07 -4.0423778e-07 -410.40151 0 1651600 -410.40151 -410.40151 -5.9724545e-09 -1.181304e-07 1.9281779e-07 -9.2604755e-08 -410.40151 0 1651700 -410.40151 -410.40151 -3.3924254e-09 -6.3838482e-09 -7.2514852e-09 3.4580574e-09 -410.40151 0 1651769 -410.40151 -410.40151 -4.5128899e-10 -5.7055724e-10 2.7132817e-10 -1.0546379e-09 -410.40151 0 Loop time of 0.957228 on 1 procs for 698 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401501118 -410.401514857 -410.401514857 Force two-norm initial, final = 0.0517021 1.92104e-12 Force max component initial, final = 0.0351182 9.02279e-13 Final line search alpha, max atom move = 1 9.02279e-13 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79569 | 0.79569 | 0.79569 | 0.0 | 83.12 Neigh | 0.030366 | 0.030366 | 0.030366 | 0.0 | 3.17 Comm | 0.032485 | 0.032485 | 0.032485 | 0.0 | 3.39 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.08 Other | | 0.09781 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651769 -410.41469 -410.41469 -153.98581 -35.627618 -143.97081 -282.35899 -410.41469 0 1651800 -410.415 -410.415 3.8311606 3.6597721 3.3272519 4.5064577 -410.415 0 1651900 -410.41503 -410.41503 1.0052214 -1.1120769 2.5889438 1.5387974 -410.41503 0 1652000 -410.41504 -410.41504 1.359287 0.16400349 2.1840145 1.7298431 -410.41504 0 1652100 -410.41504 -410.41504 0.68136463 0.61942858 0.0336106 1.3910547 -410.41504 0 1652200 -410.41504 -410.41504 0.0021259225 -0.00068861418 -0.0033243493 0.010390731 -410.41504 0 1652278 -410.41504 -410.41504 -0.0040894464 -0.0043425169 0.0018332668 -0.0097590891 -410.41504 0 Loop time of 0.561045 on 1 procs for 509 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414687265 -410.415036928 -410.415036928 Force two-norm initial, final = 0.28042 9.53871e-06 Force max component initial, final = 0.241564 8.34914e-06 Final line search alpha, max atom move = 1 8.34914e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41077 | 0.41077 | 0.41077 | 0.0 | 73.21 Neigh | 0.048466 | 0.048466 | 0.048466 | 0.0 | 8.64 Comm | 0.014145 | 0.014145 | 0.014145 | 0.0 | 2.52 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.08705 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652278 -410.43895 -410.43895 -100.08373 128.90463 -168.86407 -260.29175 -410.43895 0 1652300 -410.43928 -410.43928 15.002185 13.863934 21.65843 9.4841901 -410.43928 0 1652400 -410.43931 -410.43931 3.512858 4.7195174 -2.0689638 7.8880205 -410.43931 0 1652500 -410.43932 -410.43932 -4.0978324 -4.6779864 -6.8881874 -0.72732323 -410.43932 0 1652600 -410.43932 -410.43932 -0.077955461 0.25863644 -0.43521524 -0.057287592 -410.43932 0 1652700 -410.43932 -410.43932 -0.040835544 -0.030552741 -0.050302199 -0.041651693 -410.43932 0 1652775 -410.43932 -410.43932 7.0773797e-05 0.00034194204 0.001165578 -0.0012951987 -410.43932 0 Loop time of 0.513789 on 1 procs for 497 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438951358 -410.439318725 -410.439318725 Force two-norm initial, final = 0.296946 1.68013e-06 Force max component initial, final = 0.222653 1.10796e-06 Final line search alpha, max atom move = 1 1.10796e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41873 | 0.41873 | 0.41873 | 0.0 | 81.50 Neigh | 0.013962 | 0.013962 | 0.013962 | 0.0 | 2.72 Comm | 0.028866 | 0.028866 | 0.028866 | 0.0 | 5.62 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.10 Other | | 0.05163 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652775 -410.46929 -410.46929 -91.121705 249.05187 -220.57734 -301.83965 -410.46929 0 1652800 -410.46979 -410.46979 -26.278225 -9.5644733 -47.723116 -21.547085 -410.46979 0 1652900 -410.46982 -410.46982 2.661272 1.6026992 3.3413711 3.0397456 -410.46982 0 1653000 -410.46982 -410.46982 0.88399261 -1.2594958 2.4690001 1.4424735 -410.46982 0 1653100 -410.46983 -410.46983 0.60846272 0.75639344 0.49256363 0.57643109 -410.46983 0 1653200 -410.46983 -410.46983 -1.0158498 -2.5442345 -0.5491201 0.045805355 -410.46983 0 1653300 -410.46983 -410.46983 -0.40123821 -1.0248032 -0.13071938 -0.048192103 -410.46983 0 1653400 -410.46983 -410.46983 -0.35202022 -0.68993791 -0.49700212 0.13087936 -410.46983 0 1653500 -410.46983 -410.46983 -0.14590802 -0.15283656 -0.14076371 -0.1441238 -410.46983 0 1653600 -410.46983 -410.46983 0.00065565351 0.00061481309 0.00082168877 0.00053045867 -410.46983 0 1653700 -410.46983 -410.46983 -1.6327136e-08 -2.0916243e-07 -1.7650199e-07 3.3668302e-07 -410.46983 0 1653800 -410.46983 -410.46983 3.040555e-09 -6.4491107e-08 -2.2770917e-08 9.6383689e-08 -410.46983 0 1653900 -410.46983 -410.46983 -8.5691734e-10 3.7737032e-09 1.1104863e-09 -7.4549415e-09 -410.46983 0 1653993 -410.46983 -410.46983 -2.3033502e-09 -6.5164769e-09 2.0754889e-09 -2.4690626e-09 -410.46983 0 Loop time of 1.35582 on 1 procs for 1218 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469285578 -410.469826256 -410.469826256 Force two-norm initial, final = 0.394473 6.90742e-12 Force max component initial, final = 0.258174 5.57222e-12 Final line search alpha, max atom move = 1 5.57222e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 82.13 Neigh | 0.030458 | 0.030458 | 0.030458 | 0.0 | 2.25 Comm | 0.046325 | 0.046325 | 0.046325 | 0.0 | 3.42 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.10 Other | | 0.1639 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653993 -410.50241 -410.50241 -97.305787 310.07921 -273.99232 -328.00425 -410.50241 0 1654000 -410.50295 -410.50295 -29.86375 -47.345618 -7.2061319 -35.039499 -410.50295 0 1654100 -410.50325 -410.50325 12.618342 6.9916078 10.512593 20.350826 -410.50325 0 1654200 -410.50325 -410.50325 -0.71184878 -0.62014751 -1.01695 -0.49844884 -410.50325 0 1654300 -410.50325 -410.50325 -0.81800442 -1.0118861 -0.76035886 -0.68176827 -410.50325 0 1654400 -410.50325 -410.50325 0.13660628 0.57317384 0.049919594 -0.21327458 -410.50325 0 1654500 -410.50325 -410.50325 0.0015308232 0.081002682 -0.026856942 -0.049553271 -410.50325 0 1654600 -410.50325 -410.50325 -0.0062116059 -0.0087043138 -0.017994773 0.0080642688 -410.50325 0 1654700 -410.50325 -410.50325 -4.8418847e-05 -4.812996e-05 -4.8784347e-05 -4.8342233e-05 -410.50325 0 1654800 -410.50325 -410.50325 -2.0918819e-08 -1.2309161e-07 6.6188608e-08 -5.8534606e-09 -410.50325 0 1654871 -410.50325 -410.50325 3.3321874e-09 6.3479755e-09 2.2324572e-09 1.4161296e-09 -410.50325 0 Loop time of 0.888379 on 1 procs for 878 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502412878 -410.503254768 -410.503254768 Force two-norm initial, final = 0.462115 8.42112e-12 Force max component initial, final = 0.280533 5.42711e-12 Final line search alpha, max atom move = 1 5.42711e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75129 | 0.75129 | 0.75129 | 0.0 | 84.57 Neigh | 0.015474 | 0.015474 | 0.015474 | 0.0 | 1.74 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 2.45 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.10 Other | | 0.09879 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 37 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654871 -410.5342 -410.5342 -121.11301 359.02721 -346.54393 -375.82232 -410.5342 0 1654900 -410.53498 -410.53498 -5.0415329 -5.3710494 -10.763632 1.0100821 -410.53498 0 1655000 -410.53505 -410.53505 0.029607754 -0.43142852 1.4849783 -0.96472648 -410.53505 0 1655100 -410.53505 -410.53505 1.4421031 1.2274904 0.90488353 2.1939354 -410.53505 0 1655200 -410.53505 -410.53505 -0.034423766 -0.082829677 -0.093879267 0.073437644 -410.53505 0 1655300 -410.53505 -410.53505 -0.00099386169 -0.014111437 -0.0016671793 0.012797031 -410.53505 0 1655325 -410.53505 -410.53505 0.00033197004 0.0011097231 -0.00037352671 0.00025971375 -410.53505 0 Loop time of 0.675269 on 1 procs for 454 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.534200618 -410.535049906 -410.535049906 Force two-norm initial, final = 0.543426 1.45236e-06 Force max component initial, final = 0.321395 9.486e-07 Final line search alpha, max atom move = 1 9.486e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54626 | 0.54626 | 0.54626 | 0.0 | 80.89 Neigh | 0.051292 | 0.051292 | 0.051292 | 0.0 | 7.60 Comm | 0.012532 | 0.012532 | 0.012532 | 0.0 | 1.86 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.07 Other | | 0.0646 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655325 -410.55968 -410.55968 -160.24383 329.53052 -373.97451 -436.2875 -410.55968 0 1655400 -410.56048 -410.56048 -1.9050595 -3.7129953 -1.8225877 -0.17959549 -410.56048 0 1655500 -410.56049 -410.56049 0.67388732 2.226314 1.3823564 -1.5870084 -410.56049 0 1655600 -410.56049 -410.56049 0.31683629 0.21873829 0.64673736 0.085033215 -410.56049 0 1655700 -410.56049 -410.56049 -0.0089116603 -0.036589488 0.019858705 -0.010004198 -410.56049 0 1655800 -410.56049 -410.56049 -0.0014118086 -0.001640814 -0.0012379459 -0.0013566659 -410.56049 0 1655900 -410.56049 -410.56049 -2.8329048e-07 -4.5489608e-06 2.663012e-06 1.0360774e-06 -410.56049 0 1656000 -410.56049 -410.56049 -2.8240717e-09 -9.9407256e-09 -1.2355726e-09 2.7040832e-09 -410.56049 0 1656100 -410.56049 -410.56049 -5.2343732e-09 -1.5718523e-08 1.3812988e-09 -1.3658952e-09 -410.56049 0 1656167 -410.56049 -410.56049 -3.4480313e-09 -3.0968038e-09 -3.8554388e-09 -3.3918515e-09 -410.56049 0 Loop time of 0.740026 on 1 procs for 842 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559678822 -410.560493304 -410.560493304 Force two-norm initial, final = 0.573691 5.27292e-12 Force max component initial, final = 0.373066 3.29716e-12 Final line search alpha, max atom move = 1 3.29716e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63545 | 0.63545 | 0.63545 | 0.0 | 85.87 Neigh | 0.013305 | 0.013305 | 0.013305 | 0.0 | 1.80 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 2.63 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.07093 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656167 -410.57307 -410.57307 -131.43581 333.55482 -398.95375 -328.90849 -410.57307 0 1656200 -410.57351 -410.57351 -8.4812313 19.207873 -21.746504 -22.905063 -410.57351 0 1656300 -410.57358 -410.57358 0.90679235 3.0635268 7.8340124 -8.1771621 -410.57358 0 1656400 -410.57359 -410.57359 0.20949912 0.59697953 0.063109054 -0.031591225 -410.57359 0 1656500 -410.57359 -410.57359 1.0501568 1.8007293 0.33005058 1.0196905 -410.57359 0 1656600 -410.57359 -410.57359 -0.0025605218 0.13458991 0.20064828 -0.34291975 -410.57359 0 1656700 -410.57359 -410.57359 -0.00071102127 -0.0024654714 -0.00021941918 0.00055182675 -410.57359 0 1656800 -410.57359 -410.57359 0.0021645142 0.0026917203 0.0011801905 0.0026216317 -410.57359 0 1656900 -410.57359 -410.57359 1.3775414e-07 -2.2079693e-06 2.5402016e-06 8.1030187e-08 -410.57359 0 1657000 -410.57359 -410.57359 2.0222917e-08 -2.0227666e-08 5.8797023e-08 2.2099393e-08 -410.57359 0 1657085 -410.57359 -410.57359 -7.8656396e-09 -1.2229006e-08 -6.743229e-09 -4.624684e-09 -410.57359 0 Loop time of 0.700788 on 1 procs for 918 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573070489 -410.573586897 -410.573586897 Force two-norm initial, final = 0.529778 1.2676e-11 Force max component initial, final = 0.341102 1.04511e-11 Final line search alpha, max atom move = 1 1.04511e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5673 | 0.5673 | 0.5673 | 0.0 | 80.95 Neigh | 0.026643 | 0.026643 | 0.026643 | 0.0 | 3.80 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 3.15 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.016776 | 0.016776 | 0.016776 | 0.0 | 2.39 Other | | 0.06778 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657085 -410.56708 -410.56708 62.860834 404.49926 -374.04186 158.12511 -410.56708 0 1657100 -410.56729 -410.56729 16.606062 26.162206 12.643348 11.01263 -410.56729 0 1657200 -410.56733 -410.56733 0.016626095 6.5636268 -12.748531 6.2347824 -410.56733 0 1657300 -410.56733 -410.56733 -0.11043916 0.32500314 -0.39836871 -0.25795192 -410.56733 0 1657400 -410.56733 -410.56733 -0.098494647 0.32514214 -0.2933102 -0.32731588 -410.56733 0 1657500 -410.56733 -410.56733 0.028397258 -0.19740179 0.095992437 0.18660113 -410.56733 0 1657600 -410.56733 -410.56733 -0.012406155 0.028542431 -0.0035585401 -0.062202357 -410.56733 0 1657700 -410.56733 -410.56733 -0.013216592 -0.021398073 0.01907397 -0.037325672 -410.56733 0 1657800 -410.56733 -410.56733 0.0019285201 0.00055073478 0.0034502868 0.0017845386 -410.56733 0 1657900 -410.56733 -410.56733 7.056167e-07 8.1666277e-08 -1.7607578e-08 2.0527914e-06 -410.56733 0 1658000 -410.56733 -410.56733 3.0165133e-08 1.374108e-08 4.4873597e-08 3.1880723e-08 -410.56733 0 1658022 -410.56733 -410.56733 -4.9086127e-09 -5.1212267e-09 -2.3593335e-09 -7.2452778e-09 -410.56733 0 Loop time of 1.16969 on 1 procs for 937 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567082362 -410.567333804 -410.567333804 Force two-norm initial, final = 0.491468 9.60353e-12 Force max component initial, final = 0.345813 6.19391e-12 Final line search alpha, max atom move = 1 6.19391e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9681 | 0.9681 | 0.9681 | 0.0 | 82.77 Neigh | 0.052316 | 0.052316 | 0.052316 | 0.0 | 4.47 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 1.90 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.09 Other | | 0.1259 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658022 -410.53724 -410.53724 176.66065 379.70259 -343.58503 493.86438 -410.53724 0 1658100 -410.53822 -410.53822 -6.3966043 -1.3606857 -8.5732191 -9.2559082 -410.53822 0 1658200 -410.53822 -410.53822 0.43326144 0.43306714 0.3922239 0.47449329 -410.53822 0 1658300 -410.53822 -410.53822 1.3650469 1.9663283 1.3449953 0.7838172 -410.53822 0 1658400 -410.53822 -410.53822 -0.059955173 -0.21249551 -0.39697392 0.42960392 -410.53822 0 1658500 -410.53822 -410.53822 0.0022185896 0.0026147272 0.0017034738 0.0023375677 -410.53822 0 1658600 -410.53822 -410.53822 2.4293552e-06 -0.00011879416 0.00010756554 1.8516688e-05 -410.53822 0 1658700 -410.53822 -410.53822 3.8667022e-08 9.6400771e-08 1.1602304e-07 -9.6422742e-08 -410.53822 0 1658754 -410.53822 -410.53822 7.347464e-09 1.3349771e-07 -1.8362183e-07 7.2166517e-08 -410.53822 0 Loop time of 0.657484 on 1 procs for 732 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.537241565 -410.538224689 -410.538224689 Force two-norm initial, final = 0.61747 2.04404e-10 Force max component initial, final = 0.42223 1.57062e-10 Final line search alpha, max atom move = 1 1.57062e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53201 | 0.53201 | 0.53201 | 0.0 | 80.92 Neigh | 0.013877 | 0.013877 | 0.013877 | 0.0 | 2.11 Comm | 0.037992 | 0.037992 | 0.037992 | 0.0 | 5.78 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.07269 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658754 -410.48318 -410.48318 199.68445 266.97322 -314.85931 646.93944 -410.48318 0 1658800 -410.48516 -410.48516 0.2621418 -29.029658 42.838617 -13.022533 -410.48516 0 1658900 -410.48527 -410.48527 -1.8827767 3.7714383 -1.9887743 -7.430994 -410.48527 0 1659000 -410.48527 -410.48527 -0.31438056 -0.2805509 -0.74058837 0.077997578 -410.48527 0 1659100 -410.48527 -410.48527 -0.36037188 -0.39002356 -0.58070498 -0.11038711 -410.48527 0 1659200 -410.48527 -410.48527 -0.11336147 -0.11127088 -0.13111327 -0.09770025 -410.48527 0 1659300 -410.48527 -410.48527 -0.0027330058 0.00012481186 -0.0045194601 -0.0038043691 -410.48527 0 1659400 -410.48527 -410.48527 -1.1017979e-05 3.6930102e-05 -6.3535747e-05 -6.448292e-06 -410.48527 0 1659500 -410.48527 -410.48527 -1.5074912e-07 -1.3862024e-07 -1.7999476e-07 -1.3363236e-07 -410.48527 0 1659600 -410.48527 -410.48527 -1.5327543e-09 -3.3542795e-09 -2.6272569e-09 1.3832735e-09 -410.48527 0 1659655 -410.48527 -410.48527 -4.0511284e-09 -1.3737161e-09 -4.7248303e-09 -6.0548389e-09 -410.48527 0 Loop time of 1.29533 on 1 procs for 901 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483180907 -410.485271764 -410.485271764 Force two-norm initial, final = 0.678483 8.29536e-12 Force max component initial, final = 0.553172 5.17629e-12 Final line search alpha, max atom move = 1 5.17629e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0377 | 1.0377 | 1.0377 | 0.0 | 80.11 Neigh | 0.022516 | 0.022516 | 0.022516 | 0.0 | 1.74 Comm | 0.067169 | 0.067169 | 0.067169 | 0.0 | 5.19 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.08 Other | | 0.1667 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659655 -410.40604 -410.40604 227.64779 142.33757 -270.59157 811.19737 -410.40604 0 1659700 -410.40962 -410.40962 -5.6935205 -6.8503292 -3.6693859 -6.5608464 -410.40962 0 1659800 -410.40976 -410.40976 0.69095067 0.6287462 2.2802755 -0.83616964 -410.40976 0 1659900 -410.40976 -410.40976 0.74252931 -0.066274102 2.0628408 0.23102121 -410.40976 0 1660000 -410.40976 -410.40976 0.42558245 0.23104081 0.77633792 0.26936861 -410.40976 0 1660100 -410.40976 -410.40976 0.0011508535 0.099715368 0.013738178 -0.11000099 -410.40976 0 1660200 -410.40976 -410.40976 0.0076439114 0.011408986 0.0068052896 0.0047174583 -410.40976 0 1660300 -410.40976 -410.40976 0.00019151395 0.00027799799 0.00011690295 0.00017964092 -410.40976 0 1660400 -410.40976 -410.40976 2.6256873e-08 -1.3149248e-07 2.6898694e-07 -5.8723842e-08 -410.40976 0 1660481 -410.40976 -410.40976 3.3136041e-09 -5.9966611e-09 4.0423831e-09 1.189509e-08 -410.40976 0 Loop time of 0.774794 on 1 procs for 826 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406042832 -410.409758783 -410.409758783 Force two-norm initial, final = 0.778424 1.25059e-11 Force max component initial, final = 0.693746 1.01704e-11 Final line search alpha, max atom move = 1 1.01704e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62075 | 0.62075 | 0.62075 | 0.0 | 80.12 Neigh | 0.037368 | 0.037368 | 0.037368 | 0.0 | 4.82 Comm | 0.033846 | 0.033846 | 0.033846 | 0.0 | 4.37 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.10 Other | | 0.08194 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660481 -410.31119 -410.31119 293.12124 47.153115 -209.90358 1042.1142 -410.31119 0 1660500 -410.31604 -410.31604 183.04216 334.45423 53.525416 161.14683 -410.31604 0 1660600 -410.31666 -410.31666 -2.6448368 -11.318037 1.7493252 1.6342009 -410.31666 0 1660700 -410.31667 -410.31667 -0.50986721 -1.5488104 -0.45224998 0.47145876 -410.31667 0 1660800 -410.31667 -410.31667 -0.28120072 -0.32019452 -0.19631855 -0.32708909 -410.31667 0 1660900 -410.31667 -410.31667 0.0070153475 -0.0017381101 -0.018662523 0.041446676 -410.31667 0 1661000 -410.31667 -410.31667 0.025243836 0.044794295 -0.0046595476 0.035596759 -410.31667 0 1661100 -410.31667 -410.31667 0.0091241974 0.0091206362 -0.0017731677 0.020025124 -410.31667 0 1661200 -410.31667 -410.31667 -0.0001207993 0.00057637003 -0.00089875372 -4.0014228e-05 -410.31667 0 1661300 -410.31667 -410.31667 -1.4506884e-08 1.2653264e-08 -2.8865448e-08 -2.7308469e-08 -410.31667 0 1661400 -410.31667 -410.31667 -6.878276e-09 -2.6768826e-10 -9.1436225e-09 -1.1223517e-08 -410.31667 0 1661475 -410.31667 -410.31667 -2.7382982e-09 -5.7525305e-09 1.3177987e-09 -3.7801629e-09 -410.31667 0 Loop time of 1.0943 on 1 procs for 994 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311185308 -410.316668481 -410.316668481 Force two-norm initial, final = 0.957112 6.21541e-12 Force max component initial, final = 0.891415 4.92262e-12 Final line search alpha, max atom move = 1 4.92262e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94121 | 0.94121 | 0.94121 | 0.0 | 86.01 Neigh | 0.025961 | 0.025961 | 0.025961 | 0.0 | 2.37 Comm | 0.032046 | 0.032046 | 0.032046 | 0.0 | 2.93 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.08 Other | | 0.09399 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661475 -410.20615 -410.20615 329.14998 -37.016928 -159.37615 1183.843 -410.20615 0 1661500 -410.21272 -410.21272 190.75823 298.32804 76.017153 197.92949 -410.21272 0 1661600 -410.21323 -410.21323 13.985508 28.948264 6.9419269 6.0663325 -410.21323 0 1661700 -410.21323 -410.21323 -0.30768658 -0.63790556 -0.87993247 0.59477829 -410.21323 0 1661800 -410.21323 -410.21323 -0.068102983 -0.18957807 0.0093985854 -0.024129466 -410.21323 0 1661900 -410.21323 -410.21323 0.15821291 0.16660336 0.17048692 0.13754845 -410.21323 0 1662000 -410.21323 -410.21323 -0.0069255779 -0.037996204 -0.02588534 0.043104811 -410.21323 0 1662100 -410.21323 -410.21323 -0.0023931842 0.008507431 0.00068227733 -0.016369261 -410.21323 0 1662158 -410.21323 -410.21323 -0.014459773 -0.014233278 -0.016819564 -0.012326477 -410.21323 0 Loop time of 0.485007 on 1 procs for 683 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206148011 -410.213229343 -410.213229343 Force two-norm initial, final = 1.0753 2.424e-05 Force max component initial, final = 1.01291 1.43965e-05 Final line search alpha, max atom move = 1 1.43965e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37672 | 0.37672 | 0.37672 | 0.0 | 77.67 Neigh | 0.029782 | 0.029782 | 0.029782 | 0.0 | 6.14 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 3.54 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.0606 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662158 -410.09833 -410.09833 375.42621 -67.525256 -90.246807 1284.0507 -410.09833 0 1662200 -410.10548 -410.10548 -56.332943 -39.340704 -89.083046 -40.575079 -410.10548 0 1662300 -410.10574 -410.10574 -3.1357067 6.9336966 -9.8222792 -6.5185376 -410.10574 0 1662400 -410.10574 -410.10574 0.051084607 0.017054457 0.02163119 0.11456817 -410.10574 0 1662500 -410.10574 -410.10574 -0.0028138972 -0.03811073 0.01903272 0.010636319 -410.10574 0 1662600 -410.10574 -410.10574 -2.8204672e-05 0.00012970076 0.00013913932 -0.0003534541 -410.10574 0 1662700 -410.10574 -410.10574 -9.6515828e-09 -2.6205264e-08 -4.8850468e-09 2.1355623e-09 -410.10574 0 1662800 -410.10574 -410.10574 -3.9349895e-10 2.2332528e-10 1.6000877e-09 -3.0039098e-09 -410.10574 0 1662815 -410.10574 -410.10574 6.8830446e-09 4.0483223e-08 4.3077133e-09 -2.4141802e-08 -410.10574 0 Loop time of 0.739109 on 1 procs for 657 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.098332069 -410.105741149 -410.105741149 Force two-norm initial, final = 1.15832 4.0785e-11 Force max component initial, final = 1.09899 3.46668e-11 Final line search alpha, max atom move = 1 3.46668e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64198 | 0.64198 | 0.64198 | 0.0 | 86.86 Neigh | 0.021075 | 0.021075 | 0.021075 | 0.0 | 2.85 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 2.13 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.05954 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662815 -409.99374 -409.99374 395.38895 -82.099315 -38.915893 1307.1821 -409.99374 0 1662900 -410.00112 -410.00112 13.551333 51.951353 4.3325549 -15.629909 -410.00112 0 1663000 -410.00118 -410.00118 -2.5983654 -0.56439665 0.7176728 -7.9483725 -410.00118 0 1663100 -410.00119 -410.00119 1.0201274 0.1023251 3.0999849 -0.14192777 -410.00119 0 1663200 -410.00119 -410.00119 -0.29286744 0.19741494 -0.94612902 -0.12988825 -410.00119 0 1663300 -410.00119 -410.00119 -0.00018503593 -0.00029403599 -0.00084116337 0.00058009157 -410.00119 0 1663400 -410.00119 -410.00119 -0.00015386094 -0.0004293397 0.00017263109 -0.00020487421 -410.00119 0 1663432 -410.00119 -410.00119 -0.00030323844 -0.00028755406 -0.00035413628 -0.00026802499 -410.00119 0 Loop time of 0.655292 on 1 procs for 617 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993736432 -410.001186709 -410.001186709 Force two-norm initial, final = 1.17625 4.62924e-07 Force max component initial, final = 1.11915 3.033e-07 Final line search alpha, max atom move = 1 3.033e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4991 | 0.4991 | 0.4991 | 0.0 | 76.16 Neigh | 0.057996 | 0.057996 | 0.057996 | 0.0 | 8.85 Comm | 0.044257 | 0.044257 | 0.044257 | 0.0 | 6.75 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.13 Other | | 0.05295 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663432 -409.897 -409.897 351.7281 -151.7105 -33.633113 1240.5279 -409.897 0 1663500 -409.90347 -409.90347 12.091773 14.870625 9.3756683 12.029024 -409.90347 0 1663600 -409.9036 -409.9036 0.60963102 1.2443021 1.508665 -0.9240741 -409.9036 0 1663700 -409.9036 -409.9036 -0.56177376 -0.26070861 -1.482717 0.058104363 -409.9036 0 1663800 -409.9036 -409.9036 -1.0235274 -2.5748545 -0.51929885 0.023571033 -409.9036 0 1663900 -409.9036 -409.9036 0.032858414 0.27426969 0.30029774 -0.47599219 -409.9036 0 1664000 -409.9036 -409.9036 0.063870449 0.18786442 -0.26292597 0.2666729 -409.9036 0 1664100 -409.9036 -409.9036 0.09128495 0.02900464 0.10597546 0.13887475 -409.9036 0 1664200 -409.9036 -409.9036 -0.00020776879 -7.9022205e-05 0.00041741957 -0.00096170375 -409.9036 0 1664300 -409.9036 -409.9036 -1.0140265e-08 1.2866769e-07 4.6647167e-08 -2.0573566e-07 -409.9036 0 1664400 -409.9036 -409.9036 2.3428454e-09 4.405237e-09 2.9345677e-09 -3.1126838e-10 -409.9036 0 1664443 -409.9036 -409.9036 -2.7450786e-10 -2.3929867e-10 1.4428768e-10 -7.2851258e-10 -409.9036 0 Loop time of 1.17605 on 1 procs for 1011 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.89700497 -409.903602652 -409.903602652 Force two-norm initial, final = 1.1206 1.37772e-12 Force max component initial, final = 1.06245 6.23823e-13 Final line search alpha, max atom move = 1 6.23823e-13 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98461 | 0.98461 | 0.98461 | 0.0 | 83.72 Neigh | 0.029321 | 0.029321 | 0.029321 | 0.0 | 2.49 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 2.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.09 Other | | 0.1359 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664443 -409.80898 -409.80898 307.8888 -186.99558 -25.772116 1136.4341 -409.80898 0 1664500 -409.81435 -409.81435 -5.3746526 5.5412151 -15.040103 -6.6250697 -409.81435 0 1664600 -409.81444 -409.81444 1.1334016 1.135543 8.483885 -6.2192233 -409.81444 0 1664700 -409.81445 -409.81445 0.025272042 0.026192094 0.0090543971 0.040569635 -409.81445 0 1664800 -409.81445 -409.81445 -0.00020300573 -0.0064468234 0.0068834133 -0.0010456071 -409.81445 0 1664900 -409.81445 -409.81445 -2.6668864e-08 -4.3223875e-08 -1.9074987e-08 -1.7707728e-08 -409.81445 0 1664919 -409.81445 -409.81445 -4.9458629e-10 -2.8694366e-08 -8.5922811e-09 3.5802889e-08 -409.81445 0 Loop time of 0.328391 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.808983122 -409.814445082 -409.814445082 Force two-norm initial, final = 1.03116 6.00196e-11 Force max component initial, final = 0.973624 3.06686e-11 Final line search alpha, max atom move = 1 3.06686e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26028 | 0.26028 | 0.26028 | 0.0 | 79.26 Neigh | 0.02271 | 0.02271 | 0.02271 | 0.0 | 6.92 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 3.60 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.13 Other | | 0.03305 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664919 -409.73151 -409.73151 275.10158 -176.60232 -9.9468759 1011.8539 -409.73151 0 1665000 -409.73575 -409.73575 52.104065 32.061097 17.45821 106.79289 -409.73575 0 1665100 -409.7358 -409.7358 0.48122491 0.20928381 -0.67284444 1.9072353 -409.7358 0 1665200 -409.7358 -409.7358 -0.29162806 -1.5030553 0.19196631 0.43620478 -409.7358 0 1665300 -409.7358 -409.7358 -0.043384823 -0.018669275 0.010397896 -0.12188309 -409.7358 0 1665400 -409.7358 -409.7358 -0.024633946 0.038776301 0.054978686 -0.16765682 -409.7358 0 1665500 -409.7358 -409.7358 -0.0086843574 -0.010964504 -0.0096905588 -0.0053980097 -409.7358 0 1665567 -409.7358 -409.7358 0.0065553202 0.004201676 0.0044657989 0.010998486 -409.7358 0 Loop time of 0.517934 on 1 procs for 648 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.731507241 -409.735801268 -409.735801268 Force two-norm initial, final = 0.9187 1.27257e-05 Force max component initial, final = 0.867154 9.42444e-06 Final line search alpha, max atom move = 1 9.42444e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43209 | 0.43209 | 0.43209 | 0.0 | 83.43 Neigh | 0.022588 | 0.022588 | 0.022588 | 0.0 | 4.36 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 3.07 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.12 Other | | 0.04663 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665567 -409.66581 -409.66581 236.33561 -155.66844 0.36443031 864.31085 -409.66581 0 1665600 -409.66875 -409.66875 -26.117834 -21.755158 9.6158901 -66.214233 -409.66875 0 1665700 -409.66893 -409.66893 -1.1919261 0.50562718 0.10339803 -4.1848035 -409.66893 0 1665800 -409.66893 -409.66893 2.0929208 2.4172286 1.3921513 2.4693825 -409.66893 0 1665900 -409.66893 -409.66893 0.10739843 0.06886649 0.22265333 0.030675464 -409.66893 0 1666000 -409.66893 -409.66893 -0.0074133371 -0.0078115373 -0.0061353814 -0.0082930928 -409.66893 0 1666100 -409.66893 -409.66893 4.3063303e-09 -6.3134e-06 -5.8320198e-06 1.2158339e-05 -409.66893 0 1666200 -409.66893 -409.66893 -7.6181768e-09 -4.50108e-08 -1.2197589e-07 1.4413216e-07 -409.66893 0 1666300 -409.66893 -409.66893 2.3023454e-09 -9.5607744e-10 6.2053816e-09 1.657732e-09 -409.66893 0 1666393 -409.66893 -409.66893 4.8128312e-09 3.003046e-09 3.7721011e-09 7.6633463e-09 -409.66893 0 Loop time of 0.622483 on 1 procs for 826 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665809781 -409.668933698 -409.668933698 Force two-norm initial, final = 0.784975 7.95366e-12 Force max component initial, final = 0.740919 6.56865e-12 Final line search alpha, max atom move = 1 6.56865e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48835 | 0.48835 | 0.48835 | 0.0 | 78.45 Neigh | 0.019778 | 0.019778 | 0.019778 | 0.0 | 3.18 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 3.17 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.13 Other | | 0.09366 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 54 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666393 -409.61245 -409.61245 193.78798 -127.4518 6.485691 702.33007 -409.61245 0 1666400 -409.6139 -409.6139 -21.413157 -59.262745 -37.322549 32.345823 -409.6139 0 1666500 -409.61451 -409.61451 24.884529 21.56778 46.208732 6.8770744 -409.61451 0 1666600 -409.61452 -409.61452 -1.0295315 1.9771909 -1.8312749 -3.2345106 -409.61452 0 1666700 -409.61452 -409.61452 -0.43816129 -0.29767014 -0.55119861 -0.46561513 -409.61452 0 1666800 -409.61452 -409.61452 0.0002302844 -0.00047944404 -0.00048724819 0.0016575454 -409.61452 0 1666900 -409.61452 -409.61452 0.00010028247 0.00017156282 5.7072891e-07 0.00012871385 -409.61452 0 1667000 -409.61452 -409.61452 4.7964363e-06 6.0511588e-06 -9.2294531e-07 9.2610955e-06 -409.61452 0 1667023 -409.61452 -409.61452 3.1398432e-08 -1.2889415e-07 -3.2813421e-09 2.2637079e-07 -409.61452 0 Loop time of 0.426879 on 1 procs for 630 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.612451156 -409.614519614 -409.614519614 Force two-norm initial, final = 0.637788 3.48246e-10 Force max component initial, final = 0.602212 1.94088e-10 Final line search alpha, max atom move = 1 1.94088e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34243 | 0.34243 | 0.34243 | 0.0 | 80.22 Neigh | 0.025273 | 0.025273 | 0.025273 | 0.0 | 5.92 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 3.55 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.14 Other | | 0.04327 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667023 -409.57188 -409.57188 169.39523 -84.459656 46.534537 546.11081 -409.57188 0 1667100 -409.57317 -409.57317 1.9600741 20.64547 -11.584984 -3.1802635 -409.57317 0 1667200 -409.57318 -409.57318 0.92515209 0.64616213 0.16133964 1.9679545 -409.57318 0 1667300 -409.57318 -409.57318 0.65321699 0.76166345 0.69987717 0.49811035 -409.57318 0 1667400 -409.57318 -409.57318 -0.11472444 -0.019692936 -0.10229933 -0.22218105 -409.57318 0 1667500 -409.57318 -409.57318 -0.015102746 -0.019646844 -0.010698566 -0.014962828 -409.57318 0 1667600 -409.57318 -409.57318 0.00014180828 0.00021936574 8.4406824e-05 0.00012165228 -409.57318 0 1667700 -409.57318 -409.57318 -5.5439115e-07 -1.9892118e-06 4.7967228e-07 -1.5363396e-07 -409.57318 0 1667800 -409.57318 -409.57318 2.451622e-07 1.6878941e-07 3.3731077e-07 2.2938644e-07 -409.57318 0 1667900 -409.57318 -409.57318 -1.6398267e-10 3.6940087e-10 -1.0814112e-09 2.2006232e-10 -409.57318 0 1667932 -409.57318 -409.57318 3.7122714e-09 -1.8375723e-09 9.0946824e-09 3.8797041e-09 -409.57318 0 Loop time of 0.781652 on 1 procs for 909 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.571882333 -409.573181977 -409.573181977 Force two-norm initial, final = 0.49535 8.76551e-12 Force max component initial, final = 0.46836 7.80089e-12 Final line search alpha, max atom move = 1 7.80089e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65697 | 0.65697 | 0.65697 | 0.0 | 84.05 Neigh | 0.017361 | 0.017361 | 0.017361 | 0.0 | 2.22 Comm | 0.043729 | 0.043729 | 0.043729 | 0.0 | 5.59 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.10 Other | | 0.0626 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 45 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667932 -409.54469 -409.54469 100.43465 -58.151237 4.0760942 355.3791 -409.54469 0 1668000 -409.54523 -409.54523 2.0781547 0.24763944 -0.41390535 6.4007299 -409.54523 0 1668100 -409.54523 -409.54523 -1.1937818 -3.4852585 -0.018363862 -0.077722881 -409.54523 0 1668200 -409.54523 -409.54523 -0.081595466 -0.068424318 -0.10140672 -0.074955363 -409.54523 0 1668300 -409.54523 -409.54523 0.48916448 0.32055387 0.52047642 0.62646315 -409.54523 0 1668400 -409.54523 -409.54523 0.00055992531 0.0039580665 -0.0011172019 -0.0011610887 -409.54523 0 1668500 -409.54523 -409.54523 4.9204774e-07 -1.1169588e-06 -6.2874204e-07 3.221844e-06 -409.54523 0 1668600 -409.54523 -409.54523 5.6700159e-08 1.6718043e-08 3.032885e-07 -1.4990607e-07 -409.54523 0 1668700 -409.54523 -409.54523 -2.1955944e-10 6.7487108e-10 6.300862e-09 -7.6344114e-09 -409.54523 0 1668800 -409.54523 -409.54523 3.0121953e-09 2.0724151e-09 -2.1488414e-09 9.1130122e-09 -409.54523 0 1668817 -409.54523 -409.54523 -1.4039027e-09 -6.8762228e-09 -1.1849027e-09 3.8494173e-09 -409.54523 0 Loop time of 0.651804 on 1 procs for 885 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544689028 -409.545231202 -409.545231202 Force two-norm initial, final = 0.321839 7.57102e-12 Force max component initial, final = 0.304844 5.89931e-12 Final line search alpha, max atom move = 1 5.89931e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5378 | 0.5378 | 0.5378 | 0.0 | 82.51 Neigh | 0.011411 | 0.011411 | 0.011411 | 0.0 | 1.75 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 3.07 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.13 Other | | 0.08162 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668817 -409.53099 -409.53099 141.99251 100.87127 82.838186 242.26806 -409.53099 0 1668900 -409.53125 -409.53125 0.44059741 3.5734076 -1.9459604 -0.30565501 -409.53125 0 1669000 -409.53125 -409.53125 -0.592168 -1.4107669 -0.30777988 -0.057957253 -409.53125 0 1669100 -409.53125 -409.53125 0.48547328 0.23301155 0.5517717 0.6716366 -409.53125 0 1669200 -409.53125 -409.53125 -0.0010518316 -0.00017328887 -0.0017465573 -0.0012356487 -409.53125 0 1669300 -409.53125 -409.53125 -0.00056138303 -0.00024349629 -0.00082975637 -0.00061089645 -409.53125 0 1669400 -409.53125 -409.53125 -1.0000484e-07 7.8275695e-09 4.8401135e-07 -7.9185343e-07 -409.53125 0 1669500 -409.53125 -409.53125 2.0745302e-08 1.0289961e-07 2.1733601e-08 -6.2397304e-08 -409.53125 0 1669564 -409.53125 -409.53125 2.0347334e-09 -1.4191317e-09 1.9599332e-09 5.5633986e-09 -409.53125 0 Loop time of 0.531806 on 1 procs for 747 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.530991103 -409.53125484 -409.53125484 Force two-norm initial, final = 0.244153 5.59132e-12 Force max component initial, final = 0.20784 4.7731e-12 Final line search alpha, max atom move = 1 4.7731e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4428 | 0.4428 | 0.4428 | 0.0 | 83.26 Neigh | 0.0086181 | 0.0086181 | 0.0086181 | 0.0 | 1.62 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 2.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.12 Other | | 0.06382 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669564 -409.53104 -409.53104 0.769593 1.6563648 -2.331283 2.9836972 -409.53104 0 1669600 -409.53105 -409.53105 1.3123734 1.3637869 1.1175767 1.4557565 -409.53105 0 1669700 -409.53105 -409.53105 -1.8715217 -2.4925802 -1.4361681 -1.6858167 -409.53105 0 1669800 -409.53105 -409.53105 -2.340435e-05 -2.3111144e-05 -3.145944e-05 -1.5642465e-05 -409.53105 0 1669900 -409.53105 -409.53105 2.9749961e-07 2.3600215e-07 2.4962909e-07 4.068676e-07 -409.53105 0 1669943 -409.53105 -409.53105 2.2328226e-07 3.1957269e-07 4.7060461e-07 -1.2033053e-07 -409.53105 0 Loop time of 0.237951 on 1 procs for 379 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.531037499 -409.531047102 -409.531047102 Force two-norm initial, final = 0.0123235 5.01168e-10 Force max component initial, final = 0.00442714 4.03783e-10 Final line search alpha, max atom move = 1 4.03783e-10 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20272 | 0.20272 | 0.20272 | 0.0 | 85.19 Neigh | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.35 Comm | 0.008024 | 0.008024 | 0.008024 | 0.0 | 3.37 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.15 Other | | 0.02595 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669943 -409.54424 -409.54424 -140.13954 -97.022964 -90.431934 -232.96371 -409.54424 0 1670000 -409.54449 -409.54449 -10.754481 -18.271713 8.2887434 -22.280474 -409.54449 0 1670100 -409.54449 -409.54449 -0.072005599 -0.39904223 0.44303177 -0.26000634 -409.54449 0 1670200 -409.54449 -409.54449 -0.1902865 -1.3234723 -0.1627719 0.91538468 -409.54449 0 1670300 -409.54449 -409.54449 0.1154334 0.1728718 0.049311426 0.12411698 -409.54449 0 1670400 -409.54449 -409.54449 9.9969786e-05 -0.00055283653 0.00045108285 0.00040166304 -409.54449 0 1670500 -409.54449 -409.54449 5.6635081e-08 9.8451369e-08 1.1236878e-07 -4.0914903e-08 -409.54449 0 1670568 -409.54449 -409.54449 6.536716e-09 7.1117386e-09 4.693813e-09 7.8045966e-09 -409.54449 0 Loop time of 0.500556 on 1 procs for 625 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544240619 -409.544490634 -409.544490634 Force two-norm initial, final = 0.237617 1.36067e-11 Force max component initial, final = 0.199884 6.69597e-12 Final line search alpha, max atom move = 1 6.69597e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42669 | 0.42669 | 0.42669 | 0.0 | 85.24 Neigh | 0.0093005 | 0.0093005 | 0.0093005 | 0.0 | 1.86 Comm | 0.013604 | 0.013604 | 0.013604 | 0.0 | 2.72 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.11 Other | | 0.05031 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670568 -409.57146 -409.57146 -93.197349 59.156994 -3.0928455 -335.6562 -409.57146 0 1670600 -409.57193 -409.57193 11.632122 15.042665 30.994739 -11.141038 -409.57193 0 1670700 -409.57197 -409.57197 -7.6511467 -14.981625 -1.7011207 -6.2706944 -409.57197 0 1670800 -409.57197 -409.57197 0.13978766 0.092622396 0.14082461 0.18591598 -409.57197 0 1670900 -409.57197 -409.57197 -0.010701393 -0.0096378547 -0.023851018 0.001384695 -409.57197 0 1671000 -409.57197 -409.57197 -1.4588668e-05 -1.7094806e-05 -1.5434688e-05 -1.1236508e-05 -409.57197 0 1671100 -409.57197 -409.57197 6.8401002e-09 2.0499338e-08 -4.1664865e-09 4.1874496e-09 -409.57197 0 1671200 -409.57197 -409.57197 5.3044439e-09 6.2504052e-10 5.601162e-09 9.6871291e-09 -409.57197 0 1671300 -409.57197 -409.57197 -6.354549e-09 -1.8237393e-09 -6.8902894e-09 -1.0349618e-08 -409.57197 0 1671329 -409.57197 -409.57197 -1.4736153e-09 -5.0687422e-10 -3.361511e-09 -5.5246063e-10 -409.57197 0 Loop time of 0.580421 on 1 procs for 761 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.571463383 -409.571971739 -409.571971739 Force two-norm initial, final = 0.304534 3.34035e-12 Force max component initial, final = 0.287958 2.88355e-12 Final line search alpha, max atom move = 1 2.88355e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43235 | 0.43235 | 0.43235 | 0.0 | 74.49 Neigh | 0.061434 | 0.061434 | 0.061434 | 0.0 | 10.58 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 3.18 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.11 Other | | 0.0674 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671329 -409.61149 -409.61149 -187.90964 68.240134 -100.68761 -531.28143 -409.61149 0 1671400 -409.61271 -409.61271 29.444309 24.525278 32.42143 31.386218 -409.61271 0 1671500 -409.61276 -409.61276 0.68426558 -11.894461 6.7854362 7.1618211 -409.61276 0 1671600 -409.61276 -409.61276 0.42853868 -1.0799284 0.56646424 1.7990802 -409.61276 0 1671700 -409.61276 -409.61276 0.076149353 0.16760332 0.27949412 -0.21864938 -409.61276 0 1671800 -409.61276 -409.61276 -0.0050619059 0.010276186 -0.02613043 0.0006685255 -409.61276 0 1671900 -409.61276 -409.61276 -0.0013094712 -0.00072840395 -0.0024619943 -0.00073801538 -409.61276 0 1671929 -409.61276 -409.61276 0.00045494295 0.00019001154 0.00016648709 0.0010083302 -409.61276 0 Loop time of 0.509555 on 1 procs for 600 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.611488975 -409.612758304 -409.612758304 Force two-norm initial, final = 0.486439 8.93081e-07 Force max component initial, final = 0.455735 8.64958e-07 Final line search alpha, max atom move = 1 8.64958e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36833 | 0.36833 | 0.36833 | 0.0 | 72.28 Neigh | 0.069979 | 0.069979 | 0.069979 | 0.0 | 13.73 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 5.47 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.11 Other | | 0.04266 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 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 = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671929 -409.66465 -409.66465 -181.53529 119.51823 -12.356571 -651.76752 -409.66465 0 1672000 -409.66654 -409.66654 -4.5637765 13.327045 -19.737612 -7.2807621 -409.66654 0 1672100 -409.66659 -409.66659 -0.28528365 -0.22590204 -0.884571 0.25462208 -409.66659 0 1672200 -409.66659 -409.66659 -0.32679822 -0.376783 -0.10362631 -0.49998536 -409.66659 0 1672300 -409.66659 -409.66659 0.37800158 1.4834126 0.31710457 -0.66651248 -409.66659 0 1672400 -409.66659 -409.66659 -0.0093764732 -0.032328979 -0.01258044 0.01678 -409.66659 0 1672500 -409.66659 -409.66659 -0.014178006 -0.010034262 -0.010253775 -0.022245981 -409.66659 0 1672600 -409.66659 -409.66659 -0.00086888367 0.0051483964 -0.0060736631 -0.0016813843 -409.66659 0 1672700 -409.66659 -409.66659 4.8327362e-06 4.4100112e-06 5.0391374e-06 5.0490601e-06 -409.66659 0 1672800 -409.66659 -409.66659 -4.3804634e-08 2.1676817e-08 -1.5267321e-07 -4.1750802e-10 -409.66659 0 1672900 -409.66659 -409.66659 -4.2440923e-09 2.6705057e-09 -8.983125e-09 -6.4196577e-09 -409.66659 0 1672951 -409.66659 -409.66659 1.3213824e-09 1.3247529e-09 -1.2986711e-09 3.9380654e-09 -409.66659 0 Loop time of 1.13771 on 1 procs for 1022 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664647729 -409.666587516 -409.666587516 Force two-norm initial, final = 0.591986 4.01851e-12 Force max component initial, final = 0.558978 3.37766e-12 Final line search alpha, max atom move = 1 3.37766e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89131 | 0.89131 | 0.89131 | 0.0 | 78.34 Neigh | 0.026767 | 0.026767 | 0.026767 | 0.0 | 2.35 Comm | 0.05627 | 0.05627 | 0.05627 | 0.0 | 4.95 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.08 Other | | 0.1622 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14612 Ave neighs/atom = 125.966 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672951 -409.72988 -409.72988 -218.41805 142.90998 -6.5320028 -791.63213 -409.72988 0 1673000 -409.73267 -409.73267 -3.2722256 0.42968563 16.072762 -26.319124 -409.73267 0 1673100 -409.73279 -409.73279 0.97879024 -0.19087937 -0.53164213 3.6588922 -409.73279 0 1673200 -409.73279 -409.73279 -0.094091216 -0.28117818 0.76962354 -0.77071901 -409.73279 0 1673300 -409.73279 -409.73279 0.0099676008 0.016575354 -0.019908391 0.03323584 -409.73279 0 1673400 -409.73279 -409.73279 0.0084176678 0.0083319244 0.015931744 0.00098933452 -409.73279 0 1673500 -409.73279 -409.73279 1.3170602e-06 7.0324555e-06 9.1645307e-06 -1.2245805e-05 -409.73279 0 1673600 -409.73279 -409.73279 1.7895063e-07 6.2509759e-07 7.3480814e-08 -1.6172652e-07 -409.73279 0 1673700 -409.73279 -409.73279 5.7979841e-09 5.0619955e-09 1.2254319e-08 7.763757e-11 -409.73279 0 1673800 -409.73279 -409.73279 1.2673807e-08 1.1376869e-08 5.725786e-09 2.0918766e-08 -409.73279 0 1673821 -409.73279 -409.73279 7.2815728e-09 1.4343423e-08 2.475296e-09 5.0259996e-09 -409.73279 0 Loop time of 1.11664 on 1 procs for 870 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.729881621 -409.732789481 -409.732789481 Force two-norm initial, final = 0.718828 1.33093e-11 Force max component initial, final = 0.67879 1.22942e-11 Final line search alpha, max atom move = 1 1.22942e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94613 | 0.94613 | 0.94613 | 0.0 | 84.73 Neigh | 0.036091 | 0.036091 | 0.036091 | 0.0 | 3.23 Comm | 0.019723 | 0.019723 | 0.019723 | 0.0 | 1.77 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Other | | 0.1137 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673821 -409.8067 -409.8067 -251.39529 159.22471 2.425253 -915.83584 -409.8067 0 1673900 -409.81064 -409.81064 -0.76194143 34.177379 6.2993803 -42.762584 -409.81064 0 1674000 -409.81067 -409.81067 -0.077802472 0.59134106 -2.3256954 1.500947 -409.81067 0 1674100 -409.81067 -409.81067 -0.28367558 -0.31345833 -0.1828204 -0.354748 -409.81067 0 1674200 -409.81067 -409.81067 0.082007846 0.11623251 0.059865221 0.069925807 -409.81067 0 1674300 -409.81067 -409.81067 6.4222649e-05 5.2491102e-05 6.1801881e-05 7.8374962e-05 -409.81067 0 1674400 -409.81067 -409.81067 2.8063218e-08 -6.6879567e-07 1.6281862e-06 -8.752009e-07 -409.81067 0 1674500 -409.81067 -409.81067 1.1136659e-08 -1.0983875e-08 4.5667037e-08 -1.2731857e-09 -409.81067 0 1674600 -409.81067 -409.81067 2.8677743e-10 -4.4487983e-10 2.3964778e-09 -1.0912656e-09 -409.81067 0 1674660 -409.81067 -409.81067 2.424306e-10 9.7204615e-10 -7.94729e-10 5.4997465e-10 -409.81067 0 Loop time of 1.12445 on 1 procs for 839 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806704103 -409.810670806 -409.810670806 Force two-norm initial, final = 0.831116 1.94831e-12 Force max component initial, final = 0.785095 8.32911e-13 Final line search alpha, max atom move = 1 8.32911e-13 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91632 | 0.91632 | 0.91632 | 0.0 | 81.49 Neigh | 0.046138 | 0.046138 | 0.046138 | 0.0 | 4.10 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 2.69 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.07 Other | | 0.1308 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674660 -409.89475 -409.89475 -325.59347 137.66014 16.690149 -1131.1307 -409.89475 0 1674700 -409.90014 -409.90014 -1.5579201 9.9180841 -17.07879 2.4869457 -409.90014 0 1674800 -409.9004 -409.9004 -0.065021521 -0.43855866 -0.065216234 0.30871033 -409.9004 0 1674900 -409.9004 -409.9004 -0.23331021 -0.24995431 0.75339985 -1.2033762 -409.9004 0 1675000 -409.9004 -409.9004 0.21521038 0.64234772 -0.37162501 0.37490843 -409.9004 0 1675100 -409.9004 -409.9004 -0.15879241 -0.35148604 -0.08507001 -0.039821179 -409.9004 0 1675200 -409.9004 -409.9004 -0.049545991 -0.093454896 0.046549741 -0.10173282 -409.9004 0 1675300 -409.9004 -409.9004 -0.028025504 0.002456738 -0.045728771 -0.040804479 -409.9004 0 1675400 -409.9004 -409.9004 0.00024452674 0.0045182362 0.00099021547 -0.0047748714 -409.9004 0 1675413 -409.9004 -409.9004 -0.0001296434 -9.5816598e-05 -0.00014112657 -0.00015198704 -409.9004 0 Loop time of 0.605192 on 1 procs for 753 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894754422 -409.90040396 -409.90040396 Force two-norm initial, final = 1.0143 8.66686e-07 Force max component initial, final = 0.969385 2.15756e-07 Final line search alpha, max atom move = 1 2.15756e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49473 | 0.49473 | 0.49473 | 0.0 | 81.75 Neigh | 0.042813 | 0.042813 | 0.042813 | 0.0 | 7.07 Comm | 0.017356 | 0.017356 | 0.017356 | 0.0 | 2.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.11 Other | | 0.04951 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675413 -409.99375 -409.99375 -350.84425 133.25148 37.747939 -1223.5322 -409.99375 0 1675500 -410.00041 -410.00041 -4.9764436 -8.6684534 -6.6059478 0.34507047 -410.00041 0 1675600 -410.00045 -410.00045 0.1922733 -1.7619431 1.746558 0.59220497 -410.00045 0 1675700 -410.00045 -410.00045 -0.91917742 -1.4601211 0.88839261 -2.1858038 -410.00045 0 1675800 -410.00045 -410.00045 -0.32516223 0.14205843 -0.21611256 -0.90143255 -410.00045 0 1675900 -410.00045 -410.00045 -0.12020815 1.0294218 -0.15435967 -1.2356866 -410.00045 0 1676000 -410.00045 -410.00045 0.0016086441 0.055016882 0.0034424156 -0.053633366 -410.00045 0 1676100 -410.00045 -410.00045 -0.040775999 -0.050957834 -0.085922636 0.014552473 -410.00045 0 1676143 -410.00045 -410.00045 0.023166372 0.030276935 0.037134971 0.0020872109 -410.00045 0 Loop time of 0.544469 on 1 procs for 730 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993749971 -410.000449297 -410.000449297 Force two-norm initial, final = 1.09647 4.14459e-05 Force max component initial, final = 1.04822 3.18026e-05 Final line search alpha, max atom move = 1 3.18026e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45141 | 0.45141 | 0.45141 | 0.0 | 82.91 Neigh | 0.024705 | 0.024705 | 0.024705 | 0.0 | 4.54 Comm | 0.017202 | 0.017202 | 0.017202 | 0.0 | 3.16 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.12 Other | | 0.05034 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676143 -410.10081 -410.10081 -376.85743 55.183112 21.650806 -1207.4062 -410.10081 0 1676200 -410.10784 -410.10784 -46.44407 -59.984118 -64.905823 -14.44227 -410.10784 0 1676300 -410.10794 -410.10794 -2.5123315 -3.5186775 -3.9014567 -0.11686046 -410.10794 0 1676400 -410.10794 -410.10794 -4.8146084 -6.5384208 -2.7040608 -5.2013435 -410.10794 0 1676500 -410.10794 -410.10794 -0.49057587 1.1267592 -2.3268421 -0.27164475 -410.10794 0 1676600 -410.10794 -410.10794 -0.16233663 0.10795527 0.84125012 -1.4362153 -410.10794 0 1676700 -410.10795 -410.10795 -0.00058761155 6.0577559e-06 -0.00037332237 -0.00139557 -410.10795 0 1676800 -410.10795 -410.10795 -1.8069151e-05 -1.2439507e-05 -2.2358796e-05 -1.9409151e-05 -410.10795 0 1676900 -410.10795 -410.10795 -1.3552442e-09 -1.0262014e-08 -8.7751705e-09 1.4971451e-08 -410.10795 0 1677000 -410.10795 -410.10795 -2.026636e-09 3.8139795e-09 -6.3115639e-09 -3.5823236e-09 -410.10795 0 1677002 -410.10795 -410.10795 -1.0454412e-08 -2.3603838e-08 1.8791599e-09 -9.6385598e-09 -410.10795 0 Loop time of 0.858692 on 1 procs for 859 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10081249 -410.107945018 -410.107945018 Force two-norm initial, final = 1.083 2.3521e-11 Force max component initial, final = 1.03402 2.02029e-11 Final line search alpha, max atom move = 1 2.02029e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7028 | 0.7028 | 0.7028 | 0.0 | 81.85 Neigh | 0.026866 | 0.026866 | 0.026866 | 0.0 | 3.13 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 4.43 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.08995 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677002 -410.21196 -410.21196 -307.41317 89.557627 73.812199 -1085.6093 -410.21196 0 1677100 -410.21884 -410.21884 -46.920243 28.956276 -95.688077 -74.028928 -410.21884 0 1677200 -410.21889 -410.21889 -0.10114235 0.10284299 -0.11633175 -0.28993831 -410.21889 0 1677300 -410.21889 -410.21889 0.16229097 0.22561075 0.22416164 0.037100523 -410.21889 0 1677400 -410.21889 -410.21889 0.030265009 0.10224505 0.10060936 -0.11205938 -410.21889 0 1677455 -410.21889 -410.21889 -0.019130074 -0.01573473 -0.023167344 -0.018488146 -410.21889 0 Loop time of 0.476336 on 1 procs for 453 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211962943 -410.2188903 -410.2188903 Force two-norm initial, final = 0.985055 2.88141e-05 Force max component initial, final = 0.929374 1.98261e-05 Final line search alpha, max atom move = 1 1.98261e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37389 | 0.37389 | 0.37389 | 0.0 | 78.49 Neigh | 0.057136 | 0.057136 | 0.057136 | 0.0 | 11.99 Comm | 0.01198 | 0.01198 | 0.01198 | 0.0 | 2.52 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.03276 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677455 -410.32025 -410.32025 -275.35406 63.052227 135.87533 -1024.9897 -410.32025 0 1677500 -410.32589 -410.32589 32.592075 45.662789 13.156844 38.956591 -410.32589 0 1677600 -410.32612 -410.32612 -1.3857716 1.0489314 -0.36909486 -4.8371515 -410.32612 0 1677700 -410.32612 -410.32612 -2.5588696 -5.327109 0.46978892 -2.8192888 -410.32612 0 1677800 -410.32613 -410.32613 0.34371323 -0.67667426 -0.609624 2.317438 -410.32613 0 1677900 -410.32613 -410.32613 -0.0074389285 -0.12746532 -0.024235817 0.12938436 -410.32613 0 1678000 -410.32613 -410.32613 -0.113363 -0.13756051 -0.025823882 -0.1767046 -410.32613 0 1678089 -410.32613 -410.32613 -0.01576068 -0.018631872 -0.052111877 0.023461709 -410.32613 0 Loop time of 0.578357 on 1 procs for 634 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320249438 -410.326125568 -410.326125568 Force two-norm initial, final = 0.934714 5.27883e-05 Force max component initial, final = 0.877189 4.45833e-05 Final line search alpha, max atom move = 1 4.45833e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46868 | 0.46868 | 0.46868 | 0.0 | 81.04 Neigh | 0.034577 | 0.034577 | 0.034577 | 0.0 | 5.98 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 2.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05791 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678089 -410.41813 -410.41813 -237.77769 -9.6454082 187.11285 -890.80051 -410.41813 0 1678100 -410.42209 -410.42209 -51.236 -16.120092 -68.454194 -69.133713 -410.42209 0 1678200 -410.42299 -410.42299 3.389574 3.763723 4.3435703 2.0614286 -410.42299 0 1678300 -410.423 -410.423 -0.096136753 -1.9580393 -0.94507144 2.6147005 -410.423 0 1678400 -410.423 -410.423 -0.2793427 0.30201924 -0.16711049 -0.97293683 -410.423 0 1678500 -410.423 -410.423 0.087781371 0.054529698 0.06757048 0.14124393 -410.423 0 1678600 -410.423 -410.423 -0.0059463891 0.0037582678 -0.005467261 -0.016130174 -410.423 0 1678700 -410.423 -410.423 -0.00014678632 -0.00074379595 0.0014235887 -0.0011201517 -410.423 0 1678800 -410.423 -410.423 -1.559449e-05 -6.6809986e-06 -2.2346292e-05 -1.7756181e-05 -410.423 0 1678900 -410.423 -410.423 2.8493408e-07 6.9266121e-08 5.1577724e-07 2.6975888e-07 -410.423 0 1679000 -410.423 -410.423 6.0472516e-09 -1.0159303e-08 4.1921027e-08 -1.3619969e-08 -410.423 0 1679058 -410.423 -410.423 -2.1304513e-09 -2.147519e-09 -1.8460753e-09 -2.3977595e-09 -410.423 0 Loop time of 0.918731 on 1 procs for 969 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418128329 -410.423004058 -410.423004058 Force two-norm initial, final = 0.822378 4.90801e-12 Force max component initial, final = 0.762158 2.05204e-12 Final line search alpha, max atom move = 1 2.05204e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75839 | 0.75839 | 0.75839 | 0.0 | 82.55 Neigh | 0.02742 | 0.02742 | 0.02742 | 0.0 | 2.98 Comm | 0.022199 | 0.022199 | 0.022199 | 0.0 | 2.42 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.1096 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679058 -410.49965 -410.49965 -186.75903 -96.696036 244.02085 -707.60188 -410.49965 0 1679100 -410.50255 -410.50255 -43.93683 -18.416896 -91.463753 -21.929841 -410.50255 0 1679200 -410.5027 -410.5027 -0.81344268 -0.92030682 -1.9719542 0.45193294 -410.5027 0 1679300 -410.5027 -410.5027 -0.9755466 -1.0210191 -1.2480676 -0.65755314 -410.5027 0 1679400 -410.5027 -410.5027 0.0011863055 0.0027914856 1.1037818e-05 0.00075639312 -410.5027 0 1679500 -410.5027 -410.5027 -2.9010011e-05 -2.6502083e-05 -3.2208457e-05 -2.8319492e-05 -410.5027 0 1679600 -410.5027 -410.5027 -2.2490825e-08 -4.5021249e-09 -3.0463837e-08 -3.2506514e-08 -410.5027 0 1679700 -410.5027 -410.5027 -8.5113887e-10 -1.8972375e-09 -1.585906e-10 -4.9758846e-10 -410.5027 0 1679800 -410.5027 -410.5027 -3.3323836e-09 -2.5173773e-09 -5.7742979e-09 -1.7054757e-09 -410.5027 0 1679813 -410.5027 -410.5027 4.7112694e-09 2.6231017e-09 6.1099125e-09 5.4007942e-09 -410.5027 0 Loop time of 1.10825 on 1 procs for 755 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499651176 -410.502698858 -410.502698858 Force two-norm initial, final = 0.680789 7.46101e-12 Force max component initial, final = 0.605269 5.22446e-12 Final line search alpha, max atom move = 1 5.22446e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93107 | 0.93107 | 0.93107 | 0.0 | 84.01 Neigh | 0.054307 | 0.054307 | 0.054307 | 0.0 | 4.90 Comm | 0.019801 | 0.019801 | 0.019801 | 0.0 | 1.79 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.07 Other | | 0.1021 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679813 -410.55795 -410.55795 -165.50979 -224.10698 298.18335 -570.60573 -410.55795 0 1679900 -410.55975 -410.55975 -5.4339511 -0.5997741 -4.4348355 -11.267244 -410.55975 0 1680000 -410.55975 -410.55975 -0.31531972 1.0468203 -0.52024837 -1.4725312 -410.55975 0 1680100 -410.55975 -410.55975 0.2227054 0.43151101 0.086241032 0.15036415 -410.55975 0 1680200 -410.55975 -410.55975 -0.029172035 -0.028301213 -0.031327786 -0.027887106 -410.55975 0 1680300 -410.55975 -410.55975 -0.073174411 -0.12567985 -0.055972845 -0.037870535 -410.55975 0 1680400 -410.55975 -410.55975 -0.00048027873 -0.0013741375 0.0023637933 -0.0024304919 -410.55975 0 1680500 -410.55975 -410.55975 -0.0018239686 -0.0016576163 -0.0033945644 -0.00041972515 -410.55975 0 1680600 -410.55975 -410.55975 -2.5255132e-07 -2.1901247e-07 -2.8605601e-07 -2.5258549e-07 -410.55975 0 1680664 -410.55975 -410.55975 1.3431623e-08 2.5693741e-08 1.6281818e-08 -1.6806897e-09 -410.55975 0 Loop time of 1.19125 on 1 procs for 851 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.557953128 -410.559751154 -410.559751154 Force two-norm initial, final = 0.604602 3.30884e-11 Force max component initial, final = 0.48801 2.1974e-11 Final line search alpha, max atom move = 1 2.1974e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97945 | 0.97945 | 0.97945 | 0.0 | 82.22 Neigh | 0.01954 | 0.01954 | 0.01954 | 0.0 | 1.64 Comm | 0.040889 | 0.040889 | 0.040889 | 0.0 | 3.43 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.07 Other | | 0.1504 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680664 -410.59074 -410.59074 -92.23661 -306.06951 344.79559 -315.43591 -410.59074 0 1680700 -410.59133 -410.59133 -16.27979 55.605481 -41.133712 -63.311138 -410.59133 0 1680800 -410.59137 -410.59137 -0.59112385 5.1277247 -5.2342788 -1.6668174 -410.59137 0 1680900 -410.59137 -410.59137 0.38545648 0.56915182 0.36700225 0.22021536 -410.59137 0 1681000 -410.59137 -410.59137 0.24265645 0.31047292 0.093933656 0.32356276 -410.59137 0 1681100 -410.59137 -410.59137 0.044528239 0.017880509 0.05664414 0.059060067 -410.59137 0 1681200 -410.59137 -410.59137 0.0025481951 0.0051028946 0.0013827578 0.0011589327 -410.59137 0 1681250 -410.59137 -410.59137 6.4830006e-05 0.00032028979 -7.4215484e-05 -5.1584292e-05 -410.59137 0 Loop time of 0.856244 on 1 procs for 586 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.590737725 -410.591368595 -410.591368595 Force two-norm initial, final = 0.486245 3.04054e-07 Force max component initial, final = 0.294849 2.73934e-07 Final line search alpha, max atom move = 1 2.73934e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67018 | 0.67018 | 0.67018 | 0.0 | 78.27 Neigh | 0.076164 | 0.076164 | 0.076164 | 0.0 | 8.90 Comm | 0.036325 | 0.036325 | 0.036325 | 0.0 | 4.24 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.07286 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681250 -410.59841 -410.59841 -20.864401 -366.97217 375.2619 -70.882934 -410.59841 0 1681300 -410.59856 -410.59856 0.99426019 1.0820351 0.86430124 1.0364442 -410.59856 0 1681400 -410.59856 -410.59856 0.10623606 0.41907902 -0.028192624 -0.072178218 -410.59856 0 1681500 -410.59856 -410.59856 0.16332395 0.26168126 -0.088079004 0.31636959 -410.59856 0 1681600 -410.59856 -410.59856 -0.13301416 -0.041895788 -0.33578332 -0.02136339 -410.59856 0 1681635 -410.59856 -410.59856 0.03458056 0.030113618 0.045759978 0.027868083 -410.59856 0 Loop time of 0.478375 on 1 procs for 385 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.59840694 -410.598557154 -410.598557154 Force two-norm initial, final = 0.453696 7.27966e-05 Force max component initial, final = 0.320879 3.9115e-05 Final line search alpha, max atom move = 1 3.9115e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42969 | 0.42969 | 0.42969 | 0.0 | 89.82 Neigh | 0.01423 | 0.01423 | 0.01423 | 0.0 | 2.97 Comm | 0.008189 | 0.008189 | 0.008189 | 0.0 | 1.71 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.0258 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681635 -410.58524 -410.58524 39.830578 -398.98767 384.74711 133.7323 -410.58524 0 1681700 -410.58546 -410.58546 -2.9598987 0.20658364 -1.3208744 -7.7654055 -410.58546 0 1681800 -410.58546 -410.58546 -0.10134916 0.10629635 -0.2950748 -0.11526904 -410.58546 0 1681900 -410.58546 -410.58546 0.25678692 0.049674597 0.091476357 0.62920979 -410.58546 0 1682000 -410.58546 -410.58546 -0.030093086 -0.030435217 -0.02880265 -0.031041391 -410.58546 0 1682100 -410.58546 -410.58546 1.6317967e-05 1.1039624e-05 8.7357603e-06 2.9178517e-05 -410.58546 0 1682114 -410.58546 -410.58546 3.4342461e-07 -1.9702823e-07 4.2080347e-08 1.1852217e-06 -410.58546 0 Loop time of 0.340533 on 1 procs for 479 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.585243196 -410.585458573 -410.585458573 Force two-norm initial, final = 0.489202 3.54695e-09 Force max component initial, final = 0.341162 1.0134e-09 Final line search alpha, max atom move = 1 1.0134e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25864 | 0.25864 | 0.25864 | 0.0 | 75.95 Neigh | 0.0050204 | 0.0050204 | 0.0050204 | 0.0 | 1.47 Comm | 0.026295 | 0.026295 | 0.026295 | 0.0 | 7.72 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.13 Other | | 0.05001 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682114 -410.58959 -410.58959 -12.238172 -1.4228306 6.6823633 -41.97405 -410.58959 0 1682200 -410.5896 -410.5896 0.37531823 0.69780829 1.3633092 -0.93516286 -410.5896 0 1682300 -410.5896 -410.5896 -0.0021482456 0.0013349533 -0.015748496 0.007968806 -410.5896 0 1682304 -410.5896 -410.5896 0.0048579635 0.0043900462 0.0043959043 0.00578794 -410.5896 0 Loop time of 0.126108 on 1 procs for 190 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.589592229 -410.589601571 -410.589601571 Force two-norm initial, final = 0.0382408 9.15024e-06 Force max component initial, final = 0.0358917 4.94929e-06 Final line search alpha, max atom move = 1 4.94929e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10506 | 0.10506 | 0.10506 | 0.0 | 83.31 Neigh | 0.0025477 | 0.0025477 | 0.0025477 | 0.0 | 2.02 Comm | 0.0043952 | 0.0043952 | 0.0043952 | 0.0 | 3.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.14 Other | | 0.0139 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682304 -410.56231 -410.56231 82.115862 -401.84784 375.20823 272.9872 -410.56231 0 1682400 -410.56279 -410.56279 0.064990726 -0.85450701 -0.44445563 1.4939348 -410.56279 0 1682500 -410.56279 -410.56279 -1.6398976 -1.9400669 -3.1684031 0.18877709 -410.56279 0 1682600 -410.56279 -410.56279 -0.013767852 -0.038506276 -0.0072673802 0.0044701004 -410.56279 0 1682659 -410.56279 -410.56279 0.0039865801 0.0084499046 0.0048714985 -0.0013616629 -410.56279 0 Loop time of 0.272625 on 1 procs for 355 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56230555 -410.562791622 -410.562791622 Force two-norm initial, final = 0.53051 2.89003e-05 Force max component initial, final = 0.343614 7.22837e-06 Final line search alpha, max atom move = 1 7.22837e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20265 | 0.20265 | 0.20265 | 0.0 | 74.33 Neigh | 0.015296 | 0.015296 | 0.015296 | 0.0 | 5.61 Comm | 0.0082569 | 0.0082569 | 0.0082569 | 0.0 | 3.03 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.12 Other | | 0.04606 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682659 -410.52733 -410.52733 107.62848 -375.02452 343.18311 354.72685 -410.52733 0 1682700 -410.52801 -410.52801 2.3891435 -17.194969 12.339461 12.022939 -410.52801 0 1682800 -410.52804 -410.52804 0.82317702 2.5543092 1.9940336 -2.0788118 -410.52804 0 1682900 -410.52804 -410.52804 0.038713259 0.03949877 0.099862251 -0.023221243 -410.52804 0 1683000 -410.52804 -410.52804 0.16036351 0.13981803 0.067449466 0.27382304 -410.52804 0 1683100 -410.52804 -410.52804 -1.8015678e-05 0.00025826768 -6.819745e-05 -0.00024411727 -410.52804 0 1683200 -410.52804 -410.52804 3.5553519e-08 2.1812595e-06 1.0710338e-06 -3.1456328e-06 -410.52804 0 1683300 -410.52804 -410.52804 -2.9213511e-08 -8.1653066e-09 -6.3000048e-08 -1.647518e-08 -410.52804 0 1683390 -410.52804 -410.52804 -6.2059727e-09 -5.2568621e-09 -7.1251895e-09 -6.2358664e-09 -410.52804 0 Loop time of 0.685507 on 1 procs for 731 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.527325282 -410.528035746 -410.528035746 Force two-norm initial, final = 0.539244 9.439e-12 Force max component initial, final = 0.320697 6.09211e-12 Final line search alpha, max atom move = 1 6.09211e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57327 | 0.57327 | 0.57327 | 0.0 | 83.63 Neigh | 0.025655 | 0.025655 | 0.025655 | 0.0 | 3.74 Comm | 0.016947 | 0.016947 | 0.016947 | 0.0 | 2.47 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.11 Other | | 0.06878 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683390 -410.49047 -410.49047 115.29982 -325.80836 296.01873 375.6891 -410.49047 0 1683400 -410.49107 -410.49107 43.181226 198.78734 90.235574 -159.47924 -410.49107 0 1683500 -410.49122 -410.49122 1.7834719 2.1603304 3.0717615 0.1183238 -410.49122 0 1683600 -410.49122 -410.49122 0.38395176 0.086972463 0.84851247 0.21637036 -410.49122 0 1683700 -410.49122 -410.49122 0.11979559 0.21751565 -0.14957572 0.29144683 -410.49122 0 1683800 -410.49122 -410.49122 -0.012697239 -0.010086609 -0.013718727 -0.01428638 -410.49122 0 1683900 -410.49122 -410.49122 -2.417319e-07 -2.5242721e-06 8.5935923e-06 -6.7945158e-06 -410.49122 0 1684000 -410.49122 -410.49122 -7.5031433e-08 -4.2836988e-08 -1.0085562e-07 -8.1401693e-08 -410.49122 0 1684100 -410.49122 -410.49122 1.310323e-08 3.1073213e-08 -7.6298926e-09 1.586637e-08 -410.49122 0 1684200 -410.49122 -410.49122 -3.5693062e-09 -3.1758774e-09 -6.9685412e-09 -5.6349993e-10 -410.49122 0 1684300 -410.49122 -410.49122 -1.7877658e-09 -3.1556272e-09 -5.5039979e-09 3.2963278e-09 -410.49122 0 1684317 -410.49122 -410.49122 4.1421983e-10 8.7009206e-10 8.8208314e-10 -5.0951571e-10 -410.49122 0 Loop time of 0.672038 on 1 procs for 927 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490467164 -410.491216862 -410.491216862 Force two-norm initial, final = 0.505718 1.52508e-12 Force max component initial, final = 0.32129 7.54294e-13 Final line search alpha, max atom move = 1 7.54294e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.553 | 0.553 | 0.553 | 0.0 | 82.29 Neigh | 0.023807 | 0.023807 | 0.023807 | 0.0 | 3.54 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 2.88 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.0749 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684317 -410.45647 -410.45647 108.08163 -260.53808 238.48868 346.29429 -410.45647 0 1684400 -410.45708 -410.45708 1.8194461 0.55494282 4.9053045 -0.0019089404 -410.45708 0 1684500 -410.45709 -410.45709 2.6793404 0.59950702 3.4642064 3.974308 -410.45709 0 1684600 -410.45709 -410.45709 1.8376369 1.9783906 2.701606 0.83291413 -410.45709 0 1684700 -410.45709 -410.45709 -0.32156065 0.21640755 -0.27493015 -0.90615934 -410.45709 0 1684800 -410.45709 -410.45709 0.60747132 0.51252778 0.90529196 0.40459422 -410.45709 0 1684900 -410.45709 -410.45709 -0.11573552 -0.081465929 0.067188838 -0.33292946 -410.45709 0 1685000 -410.45709 -410.45709 0.047788285 0.014811265 -0.078205315 0.20675891 -410.45709 0 1685100 -410.45709 -410.45709 0.011856728 0.013886148 0.013139892 0.0085441436 -410.45709 0 1685200 -410.45709 -410.45709 1.148363e-07 3.528013e-06 -2.0511471e-06 -1.132357e-06 -410.45709 0 1685263 -410.45709 -410.45709 2.5712317e-08 -1.8940387e-07 1.2387052e-06 -9.7216438e-07 -410.45709 0 Loop time of 1.19967 on 1 procs for 946 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456473845 -410.457088337 -410.457088337 Force two-norm initial, final = 0.433563 1.35977e-09 Force max component initial, final = 0.296177 1.05939e-09 Final line search alpha, max atom move = 1 1.05939e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0165 | 1.0165 | 1.0165 | 0.0 | 84.73 Neigh | 0.017679 | 0.017679 | 0.017679 | 0.0 | 1.47 Comm | 0.037864 | 0.037864 | 0.037864 | 0.0 | 3.16 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.09 Other | | 0.1264 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685263 -410.42875 -410.42875 90.681668 -182.64461 174.87984 279.80977 -410.42875 0 1685300 -410.42912 -410.42912 3.763373 8.3438358 6.0454371 -3.0991539 -410.42912 0 1685400 -410.42914 -410.42914 -0.075662008 -0.26428832 0.019025091 0.018277209 -410.42914 0 1685500 -410.42914 -410.42914 0.21866053 0.1949361 0.19235492 0.26869056 -410.42914 0 1685600 -410.42914 -410.42914 0.30387606 0.18944306 0.58256661 0.13961851 -410.42914 0 1685700 -410.42914 -410.42914 -0.029311931 -0.027002154 -0.03265495 -0.028278688 -410.42914 0 1685800 -410.42914 -410.42914 -0.0020453949 -0.0023565174 -0.0017363576 -0.0020433097 -410.42914 0 1685900 -410.42914 -410.42914 -2.0403727e-05 -1.1659356e-05 -2.6451231e-05 -2.3100595e-05 -410.42914 0 1686000 -410.42914 -410.42914 -1.3296425e-07 -1.3944957e-07 -1.4459058e-07 -1.148526e-07 -410.42914 0 1686100 -410.42914 -410.42914 -2.4943079e-09 8.4706972e-10 -5.7774399e-09 -2.5525536e-09 -410.42914 0 1686117 -410.42914 -410.42914 -1.2317678e-09 -1.6913895e-09 6.6441565e-10 -2.6683296e-09 -410.42914 0 Loop time of 0.792015 on 1 procs for 854 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428748543 -410.429138091 -410.429138091 Force two-norm initial, final = 0.331341 3.06857e-12 Force max component initial, final = 0.239334 2.28219e-12 Final line search alpha, max atom move = 1 2.28219e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65337 | 0.65337 | 0.65337 | 0.0 | 82.49 Neigh | 0.018882 | 0.018882 | 0.018882 | 0.0 | 2.38 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 4.58 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.10 Other | | 0.08249 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686117 -410.41129 -410.41129 145.29468 79.014048 124.65764 232.21235 -410.41129 0 1686200 -410.41155 -410.41155 -2.6421471 -2.8507463 -2.4543857 -2.6213094 -410.41155 0 1686300 -410.41155 -410.41155 0.44446416 0.025773822 1.0013913 0.30622731 -410.41155 0 1686400 -410.41155 -410.41155 0.11314401 -0.094444504 0.44198656 -0.0081100312 -410.41155 0 1686500 -410.41155 -410.41155 -0.9283277 -0.63145221 -1.359339 -0.79419193 -410.41155 0 1686600 -410.41155 -410.41155 0.0078983033 0.032938609 0.011866141 -0.02110984 -410.41155 0 1686700 -410.41155 -410.41155 -0.0010775643 -0.0023307822 -0.0047974325 0.0038955218 -410.41155 0 1686800 -410.41155 -410.41155 -0.00047610483 0.00069047893 0.0052062576 -0.007325051 -410.41155 0 1686900 -410.41155 -410.41155 8.7827713e-08 9.4267607e-06 -7.1893193e-06 -1.9739583e-06 -410.41155 0 1686929 -410.41155 -410.41155 -9.4876427e-10 -1.8769781e-09 2.3024134e-09 -3.2717281e-09 -410.41155 0 Loop time of 0.706435 on 1 procs for 812 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411288561 -410.41154617 -410.41154617 Force two-norm initial, final = 0.243418 4.1577e-11 Force max component initial, final = 0.198635 9.97228e-12 Final line search alpha, max atom move = 1 9.97228e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58802 | 0.58802 | 0.58802 | 0.0 | 83.24 Neigh | 0.011894 | 0.011894 | 0.011894 | 0.0 | 1.68 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 2.56 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.11 Other | | 0.08755 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686929 -410.40471 -410.40471 23.030557 -44.207979 38.363256 74.936395 -410.40471 0 1687000 -410.40474 -410.40474 -1.3724942 -1.6119053 -1.4989539 -1.0066233 -410.40474 0 1687100 -410.40474 -410.40474 -0.32520583 -0.75638253 0.28806656 -0.50730152 -410.40474 0 1687200 -410.40474 -410.40474 -0.11046073 0.1069715 -0.25415184 -0.18420186 -410.40474 0 1687300 -410.40474 -410.40474 0.0477043 0.0059075593 0.066010752 0.07119459 -410.40474 0 1687400 -410.40474 -410.40474 0.0001224314 0.00019088074 0.00013428049 4.2132968e-05 -410.40474 0 1687500 -410.40474 -410.40474 6.9479418e-08 9.6138072e-07 -8.76127e-07 1.2318453e-07 -410.40474 0 1687546 -410.40474 -410.40474 2.9016655e-10 3.6824108e-08 -5.7866344e-08 2.1912736e-08 -410.40474 0 Loop time of 0.499848 on 1 procs for 617 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404713942 -410.404741086 -410.404741086 Force two-norm initial, final = 0.0835158 1.44655e-10 Force max component initial, final = 0.0641079 4.95046e-11 Final line search alpha, max atom move = 1 4.95046e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40372 | 0.40372 | 0.40372 | 0.0 | 80.77 Neigh | 0.0041878 | 0.0041878 | 0.0041878 | 0.0 | 0.84 Comm | 0.033242 | 0.033242 | 0.033242 | 0.0 | 6.65 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.11 Other | | 0.05798 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687546 -410.40742 -410.40742 -6.0161973 43.31612 -28.804188 -32.560524 -410.40742 0 1687600 -410.40743 -410.40743 0.62775428 0.79111205 0.27807204 0.81407875 -410.40743 0 1687700 -410.40743 -410.40743 0.35645377 -0.29199834 1.1751743 0.18618535 -410.40743 0 1687751 -410.40743 -410.40743 -0.047470495 -0.09510872 -0.0012767164 -0.046026048 -410.40743 0 Loop time of 0.122686 on 1 procs for 205 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407417399 -410.407432108 -410.407432108 Force two-norm initial, final = 0.0548154 0.000100237 Force max component initial, final = 0.0370575 8.13638e-05 Final line search alpha, max atom move = 1 8.13638e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10354 | 0.10354 | 0.10354 | 0.0 | 84.39 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 1.55 Comm | 0.0041437 | 0.0041437 | 0.0041437 | 0.0 | 3.38 Output | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.02 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.16 Other | | 0.01287 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687751 -410.42058 -410.42058 -130.67176 -89.788079 -113.46905 -188.75814 -410.42058 0 1687800 -410.42078 -410.42078 -2.8824176 -1.1574564 -1.6741157 -5.8156808 -410.42078 0 1687900 -410.42079 -410.42079 1.3229503 2.0497872 1.3615161 0.55754768 -410.42079 0 1688000 -410.42079 -410.42079 -0.15119956 -0.45347026 0.024137456 -0.024265877 -410.42079 0 1688100 -410.42079 -410.42079 -0.012383019 0.054214467 -0.16704429 0.075680765 -410.42079 0 1688200 -410.42079 -410.42079 -1.3851683e-05 -4.7028979e-05 -7.1673899e-05 7.7147829e-05 -410.42079 0 1688300 -410.42079 -410.42079 -1.3679696e-07 1.9200796e-06 -3.1239329e-07 -2.0180771e-06 -410.42079 0 1688390 -410.42079 -410.42079 -5.3308235e-09 -3.8760326e-08 1.4360528e-08 8.4073266e-09 -410.42079 0 Loop time of 0.485576 on 1 procs for 639 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420579403 -410.420788892 -410.420788892 Force two-norm initial, final = 0.211579 4.01799e-11 Force max component initial, final = 0.161484 3.31577e-11 Final line search alpha, max atom move = 1 3.31577e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40615 | 0.40615 | 0.40615 | 0.0 | 83.64 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 2.34 Comm | 0.022244 | 0.022244 | 0.022244 | 0.0 | 4.58 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.04506 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688390 -410.44413 -410.44413 -69.562657 180.17291 -159.74864 -229.11223 -410.44413 0 1688400 -410.44443 -410.44443 -120.91144 -181.25226 15.351322 -196.83337 -410.44443 0 1688500 -410.44477 -410.44477 2.2565126 -1.9601242 5.5406174 3.1890446 -410.44477 0 1688600 -410.44477 -410.44477 -0.88104139 -0.29382927 -0.88951364 -1.4597812 -410.44477 0 1688700 -410.44478 -410.44478 -1.0125213 -0.96302749 -0.34638815 -1.7281482 -410.44478 0 1688800 -410.44478 -410.44478 -0.32935653 2.3007817 -0.82297137 -2.4658799 -410.44478 0 1688900 -410.44478 -410.44478 -0.080743078 0.089511482 0.12461374 -0.45635446 -410.44478 0 1689000 -410.44478 -410.44478 -0.037204349 -0.041755186 -0.040967869 -0.028889993 -410.44478 0 1689100 -410.44478 -410.44478 -0.00028588102 -0.0024844757 0.0018700163 -0.00024318368 -410.44478 0 1689200 -410.44478 -410.44478 -1.6617914e-08 -1.8038608e-07 -2.5074153e-07 3.8127386e-07 -410.44478 0 1689300 -410.44478 -410.44478 9.166182e-09 5.3985097e-08 6.8681708e-09 -3.3354722e-08 -410.44478 0 1689327 -410.44478 -410.44478 -4.1918034e-09 -1.196837e-08 -1.0081418e-08 9.4743772e-09 -410.44478 0 Loop time of 0.659021 on 1 procs for 937 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444127999 -410.444778461 -410.444778461 Force two-norm initial, final = 0.292728 1.68486e-11 Force max component initial, final = 0.195988 1.0235e-11 Final line search alpha, max atom move = 1 1.0235e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50892 | 0.50892 | 0.50892 | 0.0 | 77.22 Neigh | 0.056568 | 0.056568 | 0.056568 | 0.0 | 8.58 Comm | 0.020071 | 0.020071 | 0.020071 | 0.0 | 3.05 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.13 Other | | 0.07243 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689327 -410.47464 -410.47464 -111.52134 251.60691 -240.78519 -345.38573 -410.47464 0 1689400 -410.47555 -410.47555 5.0881899 -1.1836047 9.1006512 7.3475234 -410.47555 0 1689500 -410.47557 -410.47557 -0.089466727 -0.47758911 -0.39519543 0.60438436 -410.47557 0 1689600 -410.47557 -410.47557 0.049857506 0.055652664 -0.060872084 0.15479194 -410.47557 0 1689700 -410.47557 -410.47557 0.00021805074 6.1394937e-05 -0.00041704636 0.0010098037 -410.47557 0 1689800 -410.47557 -410.47557 4.8762629e-05 5.3031124e-05 4.7784727e-05 4.5472035e-05 -410.47557 0 1689900 -410.47557 -410.47557 2.5941621e-09 -7.0008237e-08 1.1311689e-08 6.6479034e-08 -410.47557 0 1690000 -410.47557 -410.47557 1.6028228e-09 1.464521e-08 -4.4734083e-09 -5.3633329e-09 -410.47557 0 1690095 -410.47557 -410.47557 -1.0330222e-09 -3.1255659e-10 -1.0978832e-09 -1.6886267e-09 -410.47557 0 Loop time of 0.828322 on 1 procs for 768 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474635441 -410.475574848 -410.475574848 Force two-norm initial, final = 0.429578 2.33347e-12 Force max component initial, final = 0.295415 1.44446e-12 Final line search alpha, max atom move = 1 1.44446e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71602 | 0.71602 | 0.71602 | 0.0 | 86.44 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 1.74 Comm | 0.031489 | 0.031489 | 0.031489 | 0.0 | 3.80 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.09 Other | | 0.06553 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690095 -410.50848 -410.50848 -96.209378 316.98598 -279.85972 -325.75439 -410.50848 0 1690100 -410.50893 -410.50893 64.168081 345.30597 -55.195773 -97.605953 -410.50893 0 1690200 -410.50914 -410.50914 2.9081465 3.3587609 3.0708341 2.2948446 -410.50914 0 1690300 -410.50914 -410.50914 -0.04106982 -0.3124028 0.15705198 0.032141363 -410.50914 0 1690400 -410.50914 -410.50914 -0.066468771 -0.12237073 0.1307859 -0.20782149 -410.50914 0 1690500 -410.50914 -410.50914 -0.0008937091 -0.020847961 -0.00047673023 0.018643564 -410.50914 0 1690597 -410.50914 -410.50914 4.6065266e-07 -1.872175e-05 -8.27664e-06 2.8380348e-05 -410.50914 0 Loop time of 0.350171 on 1 procs for 502 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.508476926 -410.509143118 -410.509143118 Force two-norm initial, final = 0.466884 3.08805e-08 Force max component initial, final = 0.278587 2.42733e-08 Final line search alpha, max atom move = 1 2.42733e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28864 | 0.28864 | 0.28864 | 0.0 | 82.43 Neigh | 0.016649 | 0.016649 | 0.016649 | 0.0 | 4.75 Comm | 0.011032 | 0.011032 | 0.011032 | 0.0 | 3.15 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.13 Other | | 0.0333 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690597 -410.53981 -410.53981 -90.357094 363.89069 -327.278 -307.68397 -410.53981 0 1690600 -410.53995 -410.53995 14.442129 -77.032198 160.76349 -40.404905 -410.53995 0 1690700 -410.54043 -410.54043 14.97545 18.413723 32.399135 -5.8865086 -410.54043 0 1690800 -410.54044 -410.54044 -1.9597064 -3.3284969 -2.2168077 -0.33381458 -410.54044 0 1690864 -410.54044 -410.54044 0.042961825 -0.043887242 0.070844303 0.10192841 -410.54044 0 Loop time of 0.420362 on 1 procs for 267 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539806565 -410.540438407 -410.540438407 Force two-norm initial, final = 0.503092 0.000130965 Force max component initial, final = 0.311178 8.71713e-05 Final line search alpha, max atom move = 1 8.71713e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26799 | 0.26799 | 0.26799 | 0.0 | 63.75 Neigh | 0.051022 | 0.051022 | 0.051022 | 0.0 | 12.14 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 4.79 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.07 Other | | 0.08086 | | | 19.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690864 -410.56436 -410.56436 -157.48334 333.12129 -378.6371 -426.93423 -410.56436 0 1690900 -410.56509 -410.56509 -30.003746 51.027591 -37.809139 -103.22969 -410.56509 0 1691000 -410.56514 -410.56514 -5.33467 -2.9784052 -8.1817659 -4.8438389 -410.56514 0 1691100 -410.56515 -410.56515 -1.5698709 -1.8612556 -1.6888447 -1.1595123 -410.56515 0 1691200 -410.56515 -410.56515 0.012270904 -0.63377274 -0.24505253 0.91563798 -410.56515 0 1691300 -410.56515 -410.56515 0.099204857 -0.16150165 0.90196919 -0.44285297 -410.56515 0 1691400 -410.56515 -410.56515 -0.0083560006 -0.28265227 0.1436341 0.11395016 -410.56515 0 1691500 -410.56515 -410.56515 -0.026908057 -0.038803885 -0.02865071 -0.013269576 -410.56515 0 1691600 -410.56515 -410.56515 -0.0060141867 -0.050127835 -0.019962264 0.05204754 -410.56515 0 1691700 -410.56515 -410.56515 2.0145474e-05 0.00010966712 9.2221807e-05 -0.0001414525 -410.56515 0 1691787 -410.56515 -410.56515 -2.7694424e-07 8.0899602e-07 -1.2134511e-06 -4.263776e-07 -410.56515 0 Loop time of 0.869726 on 1 procs for 923 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.564356112 -410.565147525 -410.565147525 Force two-norm initial, final = 0.571897 1.75902e-09 Force max component initial, final = 0.365064 1.03773e-09 Final line search alpha, max atom move = 1 1.03773e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68883 | 0.68883 | 0.68883 | 0.0 | 79.20 Neigh | 0.064373 | 0.064373 | 0.064373 | 0.0 | 7.40 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 3.92 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.11 Other | | 0.08137 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691787 -410.57671 -410.57671 -121.31112 339.63745 -400.87136 -302.69946 -410.57671 0 1691800 -410.57707 -410.57707 79.686745 67.874922 153.25153 17.933781 -410.57707 0 1691900 -410.57719 -410.57719 -1.5310393 4.5064502 -0.41887146 -8.6806966 -410.57719 0 1692000 -410.5772 -410.5772 -0.73761317 2.0074358 -4.7916536 0.57137833 -410.5772 0 1692100 -410.5772 -410.5772 0.3462901 1.1409797 0.7840642 -0.88617364 -410.5772 0 1692200 -410.5772 -410.5772 2.4490496 2.7983298 3.7482873 0.80053172 -410.5772 0 1692300 -410.5772 -410.5772 -0.017308327 -0.016917727 0.0022334678 -0.037240721 -410.5772 0 1692400 -410.5772 -410.5772 -0.0099118332 -0.03326088 -0.0083153955 0.011840776 -410.5772 0 1692500 -410.5772 -410.5772 -2.2618624e-05 -0.00010350087 -0.0001173023 0.00015294729 -410.5772 0 1692600 -410.5772 -410.5772 1.0188027e-08 3.8092804e-08 1.5786491e-08 -2.3315215e-08 -410.5772 0 1692654 -410.5772 -410.5772 -4.76737e-09 1.90677e-09 -4.3042416e-09 -1.1904638e-08 -410.5772 0 Loop time of 1.02243 on 1 procs for 867 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.57670941 -410.57719697 -410.57719697 Force two-norm initial, final = 0.52167 1.15303e-11 Force max component initial, final = 0.342738 1.01789e-11 Final line search alpha, max atom move = 1 1.01789e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79471 | 0.79471 | 0.79471 | 0.0 | 77.73 Neigh | 0.029871 | 0.029871 | 0.029871 | 0.0 | 2.92 Comm | 0.064913 | 0.064913 | 0.064913 | 0.0 | 6.35 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.09 Other | | 0.1319 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692654 -410.56906 -410.56906 20.304094 374.08093 -387.00231 73.833661 -410.56906 0 1692700 -410.56932 -410.56932 -9.4899683 -19.666187 0.89384069 -9.6975584 -410.56932 0 1692800 -410.56936 -410.56936 0.028514743 0.56061438 -0.32870879 -0.14636136 -410.56936 0 1692900 -410.56936 -410.56936 -0.45141202 -0.82555391 0.11105625 -0.63973839 -410.56936 0 1693000 -410.56936 -410.56936 -0.31210013 -0.35838057 -0.83869372 0.26077389 -410.56936 0 1693100 -410.56936 -410.56936 -0.23624555 -0.32839245 -0.16888195 -0.21146224 -410.56936 0 1693200 -410.56936 -410.56936 -2.4611689e-06 -0.00019343811 3.5862649e-06 0.00018246833 -410.56936 0 1693300 -410.56936 -410.56936 2.822923e-05 3.9978575e-05 2.8973352e-05 1.5735764e-05 -410.56936 0 1693400 -410.56936 -410.56936 -1.5274891e-07 5.579044e-08 5.4744365e-07 -1.0614808e-06 -410.56936 0 1693495 -410.56936 -410.56936 -4.8073879e-08 -6.5048109e-08 -4.3743493e-08 -3.5430035e-08 -410.56936 0 Loop time of 0.902213 on 1 procs for 841 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569060356 -410.569362525 -410.569362525 Force two-norm initial, final = 0.46538 7.36578e-11 Force max component initial, final = 0.330851 5.5597e-11 Final line search alpha, max atom move = 1 5.5597e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76067 | 0.76067 | 0.76067 | 0.0 | 84.31 Neigh | 0.015616 | 0.015616 | 0.015616 | 0.0 | 1.73 Comm | 0.021059 | 0.021059 | 0.021059 | 0.0 | 2.33 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.1038 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693495 -410.53807 -410.53807 77.930212 309.22987 -364.24553 288.80629 -410.53807 0 1693500 -410.53853 -410.53853 -55.579809 -194.93798 -22.499857 50.698415 -410.53853 0 1693600 -410.53869 -410.53869 -5.8898765 -4.066325 -8.0411232 -5.5621812 -410.53869 0 1693700 -410.53869 -410.53869 1.1647373 0.72821191 0.19577395 2.5702261 -410.53869 0 1693800 -410.53869 -410.53869 -0.15474312 -1.1723763 -0.26989917 0.97804611 -410.53869 0 1693900 -410.53869 -410.53869 0.46979794 -1.1916934 1.4785282 1.1225591 -410.53869 0 1694000 -410.53869 -410.53869 0.31415644 0.28109397 0.25286846 0.4085069 -410.53869 0 1694100 -410.53872 -410.53872 4.8004454 4.1635474 5.2515744 4.9862142 -410.53872 0 1694200 -410.53872 -410.53872 -3.9148479 -5.8083552 -2.015545 -3.9206436 -410.53872 0 1694300 -410.53872 -410.53872 -0.080353818 -0.01131136 -0.015669574 -0.21408052 -410.53872 0 1694400 -410.53872 -410.53872 -0.0076029804 -0.017493274 0.0305874 -0.035903067 -410.53872 0 1694500 -410.53872 -410.53872 -0.0014594587 -0.009644758 0.0034323191 0.0018340627 -410.53872 0 1694600 -410.53872 -410.53872 0.00012301818 0.00065025787 -0.00010845994 -0.00017274341 -410.53872 0 1694700 -410.53872 -410.53872 5.2233191e-07 7.8310601e-07 2.7344259e-07 5.1044714e-07 -410.53872 0 1694800 -410.53872 -410.53872 3.5136027e-09 1.270403e-08 8.1254569e-09 -1.0288679e-08 -410.53872 0 1694900 -410.53872 -410.53872 -1.2616353e-09 -8.1434252e-10 -4.1054004e-09 1.1348371e-09 -410.53872 0 1694904 -410.53872 -410.53872 -2.3572855e-09 -1.8131731e-09 -2.9454068e-09 -2.3132766e-09 -410.53872 0 Loop time of 1.32854 on 1 procs for 1409 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538071406 -410.538722946 -410.538722946 Force two-norm initial, final = 0.486532 4.29528e-12 Force max component initial, final = 0.311421 2.51944e-12 Final line search alpha, max atom move = 1 2.51944e-12 Iterations, force evaluations = 1409 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 80.02 Neigh | 0.048946 | 0.048946 | 0.048946 | 0.0 | 3.68 Comm | 0.070242 | 0.070242 | 0.070242 | 0.0 | 5.29 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.03 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.12 Other | | 0.1442 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694904 -410.48268 -410.48268 162.57593 234.73142 -319.54512 572.54149 -410.48268 0 1695000 -410.48448 -410.48448 -0.19209565 -1.180079 -5.1897482 5.7935403 -410.48448 0 1695100 -410.48449 -410.48449 -0.99602768 -1.0524253 -0.94773177 -0.98792594 -410.48449 0 1695200 -410.48449 -410.48449 2.0445252 0.53868778 3.3639363 2.2309514 -410.48449 0 1695300 -410.48449 -410.48449 0.00010909135 0.00026076551 9.8274816e-05 -3.1766283e-05 -410.48449 0 1695400 -410.48449 -410.48449 7.6738693e-10 2.0738847e-09 -5.1056996e-08 5.1285272e-08 -410.48449 0 1695500 -410.48449 -410.48449 1.3649746e-09 -1.4987644e-09 1.6959968e-09 3.8976914e-09 -410.48449 0 1695592 -410.48449 -410.48449 -2.0385014e-09 -1.8564326e-09 -2.6662795e-09 -1.5927922e-09 -410.48449 0 Loop time of 0.617633 on 1 procs for 688 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482677245 -410.484492215 -410.484492215 Force two-norm initial, final = 0.619455 3.61227e-12 Force max component initial, final = 0.489572 2.28079e-12 Final line search alpha, max atom move = 1 2.28079e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48299 | 0.48299 | 0.48299 | 0.0 | 78.20 Neigh | 0.026752 | 0.026752 | 0.026752 | 0.0 | 4.33 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 3.24 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.13 Other | | 0.08695 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695592 -410.40332 -410.40332 240.1915 140.98829 -266.41316 845.99938 -410.40332 0 1695600 -410.4059 -410.4059 -69.233599 -146.36975 -122.89607 61.56503 -410.4059 0 1695700 -410.4071 -410.4071 -0.21380438 -3.928778 12.100903 -8.8135382 -410.4071 0 1695800 -410.40714 -410.40714 -2.3436067 -3.852199 -2.7811564 -0.39746463 -410.40714 0 1695900 -410.40714 -410.40714 0.93081895 -0.46928122 2.8398414 0.42189671 -410.40714 0 1696000 -410.40714 -410.40714 0.66486565 0.42759008 0.5267888 1.0402181 -410.40714 0 1696100 -410.40714 -410.40714 0.14299369 0.10448608 -0.054086881 0.37858188 -410.40714 0 1696200 -410.40714 -410.40714 0.21288329 0.20469905 -0.051752577 0.4857034 -410.40714 0 1696300 -410.40714 -410.40714 -0.10306493 -0.11120925 -0.10462512 -0.093360437 -410.40714 0 1696400 -410.40714 -410.40714 -0.051160785 -0.06997101 -0.022491862 -0.061019483 -410.40714 0 1696500 -410.40714 -410.40714 -0.00010455348 -0.00010313124 -0.00011458907 -9.5940126e-05 -410.40714 0 1696600 -410.40714 -410.40714 -3.8982474e-07 1.1382899e-06 -2.3990461e-06 9.1282019e-08 -410.40714 0 1696700 -410.40714 -410.40714 -1.2094309e-07 -1.2726391e-07 -1.5685514e-07 -7.8710227e-08 -410.40714 0 1696745 -410.40714 -410.40714 1.479828e-08 2.7908629e-08 3.0444453e-08 -1.3958241e-08 -410.40714 0 Loop time of 1.06828 on 1 procs for 1153 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403324674 -410.407140393 -410.407140393 Force two-norm initial, final = 0.805796 3.74424e-11 Force max component initial, final = 0.723488 2.60469e-11 Final line search alpha, max atom move = 1 2.60469e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84628 | 0.84628 | 0.84628 | 0.0 | 79.22 Neigh | 0.040788 | 0.040788 | 0.040788 | 0.0 | 3.82 Comm | 0.033839 | 0.033839 | 0.033839 | 0.0 | 3.17 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.03 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.12 Other | | 0.1458 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696745 -410.30762 -410.30762 285.1496 45.681014 -219.20784 1028.9756 -410.30762 0 1696800 -410.31339 -410.31339 12.621605 -33.213512 45.69807 25.380257 -410.31339 0 1696900 -410.31355 -410.31355 0.80295302 0.071160371 2.775966 -0.43826733 -410.31355 0 1697000 -410.31355 -410.31355 2.7194617 3.2345825 3.4054761 1.5183264 -410.31355 0 1697100 -410.31356 -410.31356 0.12130371 -0.1466901 0.31008615 0.20051507 -410.31356 0 1697200 -410.31356 -410.31356 0.025163792 0.091503324 0.048209319 -0.064221268 -410.31356 0 1697300 -410.31356 -410.31356 0.0010398671 -0.01050728 -0.014078968 0.027705849 -410.31356 0 1697400 -410.31356 -410.31356 -4.1793101e-05 -6.4418838e-05 -0.00015274796 9.1787494e-05 -410.31356 0 1697435 -410.31356 -410.31356 0.00011756383 9.3698794e-05 0.00015143845 0.00010755424 -410.31356 0 Loop time of 0.768636 on 1 procs for 690 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307615003 -410.313555397 -410.313555397 Force two-norm initial, final = 0.948519 1.78275e-07 Force max component initial, final = 0.880184 1.29593e-07 Final line search alpha, max atom move = 1 1.29593e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62871 | 0.62871 | 0.62871 | 0.0 | 81.80 Neigh | 0.04134 | 0.04134 | 0.04134 | 0.0 | 5.38 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 2.60 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.07766 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697435 -410.20305 -410.20305 334.12586 -37.651223 -155.76496 1195.7938 -410.20305 0 1697500 -410.20957 -410.20957 30.658413 26.839593 51.324155 13.81149 -410.20957 0 1697600 -410.2097 -410.2097 -1.6691725 -1.1257668 -3.5733042 -0.3084466 -410.2097 0 1697700 -410.2097 -410.2097 -0.734001 -1.7023622 -0.48274346 -0.016897324 -410.2097 0 1697800 -410.2097 -410.2097 0.2211744 0.16868919 0.21176846 0.28306554 -410.2097 0 1697900 -410.2097 -410.2097 0.00039575306 -0.0054966158 -0.005569304 0.012253179 -410.2097 0 1698000 -410.2097 -410.2097 0.00030301963 0.00039441882 4.5516466e-05 0.00046912361 -410.2097 0 1698100 -410.2097 -410.2097 0.00023028126 0.00031205938 0.00020587938 0.00017290503 -410.2097 0 1698200 -410.2097 -410.2097 -1.1540464e-07 9.0274339e-07 -1.0028166e-06 -2.461407e-07 -410.2097 0 1698299 -410.2097 -410.2097 4.6116685e-10 2.4082243e-09 -2.6812761e-09 1.6565523e-09 -410.2097 0 Loop time of 1.07965 on 1 procs for 864 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.203045393 -410.209697099 -410.209697099 Force two-norm initial, final = 1.08501 3.85142e-12 Force max component initial, final = 1.02318 2.29505e-12 Final line search alpha, max atom move = 1 2.29505e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88438 | 0.88438 | 0.88438 | 0.0 | 81.91 Neigh | 0.040194 | 0.040194 | 0.040194 | 0.0 | 3.72 Comm | 0.025955 | 0.025955 | 0.025955 | 0.0 | 2.40 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.09 Other | | 0.1279 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698299 -410.09433 -410.09433 355.03895 -103.22224 -108.74615 1277.0852 -410.09433 0 1698300 -410.09472 -410.09472 -420.98462 -507.58228 -495.10011 -260.27148 -410.09472 0 1698400 -410.10163 -410.10163 5.4602691 4.3580616 8.0368726 3.9858731 -410.10163 0 1698500 -410.10164 -410.10164 0.41377788 0.36095807 -1.2334448 2.1138204 -410.10164 0 1698600 -410.10165 -410.10165 0.12707163 -0.20084332 0.62717609 -0.045117886 -410.10165 0 1698700 -410.10165 -410.10165 0.020749239 -0.0052467695 0.044727327 0.02276716 -410.10165 0 1698800 -410.10165 -410.10165 0.0071407668 0.0040062128 0.0098277325 0.0075883551 -410.10165 0 1698900 -410.10165 -410.10165 -0.00041906931 -0.00022582448 0.00030091516 -0.0013322986 -410.10165 0 1699000 -410.10165 -410.10165 -5.60982e-06 -9.5318104e-06 -1.5889291e-06 -5.7087205e-06 -410.10165 0 1699100 -410.10165 -410.10165 1.5224001e-08 2.3587407e-08 1.42554e-08 7.8291977e-09 -410.10165 0 1699155 -410.10165 -410.10165 1.3292208e-09 -1.8972201e-09 1.1285552e-09 4.7563274e-09 -410.10165 0 Loop time of 1.00992 on 1 procs for 856 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094326047 -410.101645287 -410.101645287 Force two-norm initial, final = 1.15512 5.20946e-12 Force max component initial, final = 1.09304 4.06984e-12 Final line search alpha, max atom move = 1 4.06984e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82072 | 0.82072 | 0.82072 | 0.0 | 81.27 Neigh | 0.041491 | 0.041491 | 0.041491 | 0.0 | 4.11 Comm | 0.037157 | 0.037157 | 0.037157 | 0.0 | 3.68 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.08 Other | | 0.1096 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699155 -409.98936 -409.98936 445.06318 -5.5997576 -0.70371959 1341.493 -409.98936 0 1699200 -409.99697 -409.99697 27.215972 -66.964415 32.425064 116.18727 -409.99697 0 1699300 -409.99719 -409.99719 1.2365192 0.96002724 1.9233383 0.82619201 -409.99719 0 1699400 -409.99719 -409.99719 -0.53800222 0.096062416 -0.15207022 -1.5579988 -409.99719 0 1699500 -409.99719 -409.99719 0.0019095478 0.15406827 -0.11328854 -0.035051088 -409.99719 0 1699600 -409.99719 -409.99719 -0.00011854127 0.0010571884 0.0010706189 -0.0024834312 -409.99719 0 1699700 -409.99719 -409.99719 -0.00010659881 -0.00012120158 -8.3054001e-05 -0.00011554084 -409.99719 0 1699800 -409.99719 -409.99719 1.533535e-07 -1.6046645e-07 5.2424955e-07 9.6277413e-08 -409.99719 0 1699853 -409.99719 -409.99719 -5.7216806e-08 -7.1447857e-08 -2.0051466e-08 -8.0151096e-08 -409.99719 0 Loop time of 0.702855 on 1 procs for 698 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989355626 -409.997191471 -409.997191471 Force two-norm initial, final = 1.20444 9.38681e-11 Force max component initial, final = 1.14851 6.86106e-11 Final line search alpha, max atom move = 1 6.86106e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55889 | 0.55889 | 0.55889 | 0.0 | 79.52 Neigh | 0.050125 | 0.050125 | 0.050125 | 0.0 | 7.13 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.21 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.07761 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699853 -409.89316 -409.89316 332.10041 -182.94409 -48.867607 1228.1129 -409.89316 0 1699900 -409.89941 -409.89941 -7.5886038 114.20481 151.71675 -288.68737 -409.89941 0 1700000 -409.89962 -409.89962 -7.8835991 -13.854813 -5.2580595 -4.5379252 -409.89962 0 1700100 -409.89963 -409.89963 1.5093733 -1.7776392 4.6451012 1.6606579 -409.89963 0 1700200 -409.89963 -409.89963 -0.075670162 -0.072184826 -0.090886689 -0.063938972 -409.89963 0 1700264 -409.89963 -409.89963 -0.00561677 -0.0240396 -0.033263689 0.040452979 -409.89963 0 Loop time of 0.300918 on 1 procs for 411 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.893161658 -409.899626696 -409.899626696 Force two-norm initial, final = 1.11333 4.94711e-05 Force max component initial, final = 1.05185 3.46402e-05 Final line search alpha, max atom move = 1 3.46402e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2304 | 0.2304 | 0.2304 | 0.0 | 76.56 Neigh | 0.029006 | 0.029006 | 0.029006 | 0.0 | 9.64 Comm | 0.011215 | 0.011215 | 0.011215 | 0.0 | 3.73 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.13 Other | | 0.02982 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700264 -409.80514 -409.80514 307.70006 -186.48036 -26.1581 1135.7387 -409.80514 0 1700300 -409.81032 -409.81032 68.425551 54.8336 -3.7990413 154.2421 -409.81032 0 1700400 -409.81059 -409.81059 5.5952117 6.4896493 2.8305712 7.4654145 -409.81059 0 1700500 -409.81059 -409.81059 3.8516094 6.5113843 1.571116 3.4723279 -409.81059 0 1700600 -409.81059 -409.81059 1.5365842 2.357592 0.63226312 1.6198973 -409.81059 0 1700700 -409.81059 -409.81059 -0.17780181 -0.10036641 -0.21889099 -0.21414803 -409.81059 0 1700800 -409.81059 -409.81059 -0.00013675076 0.00011799256 -0.0020039652 0.0014757204 -409.81059 0 1700900 -409.81059 -409.81059 -2.4706401e-06 -3.0270578e-05 1.3830094e-05 9.0285635e-06 -409.81059 0 1700953 -409.81059 -409.81059 -2.7104979e-07 -3.6257077e-06 1.9603817e-06 8.5217659e-07 -409.81059 0 Loop time of 0.781352 on 1 procs for 689 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.805144102 -409.810594639 -409.810594639 Force two-norm initial, final = 1.03044 3.77518e-09 Force max component initial, final = 0.973041 3.10785e-09 Final line search alpha, max atom move = 1 3.10785e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67506 | 0.67506 | 0.67506 | 0.0 | 86.40 Neigh | 0.025542 | 0.025542 | 0.025542 | 0.0 | 3.27 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 2.12 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.08 Other | | 0.06348 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700953 -409.72788 -409.72788 274.58024 -175.80104 -10.317376 1009.8591 -409.72788 0 1701000 -409.73199 -409.73199 20.492252 5.3170778 36.528015 19.631662 -409.73199 0 1701100 -409.73216 -409.73216 1.4362693 2.8822051 2.2988372 -0.87223446 -409.73216 0 1701200 -409.73216 -409.73216 -0.66015886 -1.4666915 -0.51477279 0.00098768589 -409.73216 0 1701300 -409.73216 -409.73216 0.095397128 0.14995917 0.041442401 0.094789811 -409.73216 0 1701400 -409.73216 -409.73216 -1.29934e-06 -1.1677974e-06 -1.1105745e-06 -1.6196481e-06 -409.73216 0 1701424 -409.73216 -409.73216 -6.4399773e-08 2.8453446e-07 -1.3256502e-06 8.4791642e-07 -409.73216 0 Loop time of 0.36728 on 1 procs for 471 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727884955 -409.732159424 -409.732159424 Force two-norm initial, final = 0.916799 1.37676e-09 Force max component initial, final = 0.865457 1.13637e-09 Final line search alpha, max atom move = 1 1.13637e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28708 | 0.28708 | 0.28708 | 0.0 | 78.16 Neigh | 0.030817 | 0.030817 | 0.030817 | 0.0 | 8.39 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 3.58 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.13 Other | | 0.03565 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701424 -409.66245 -409.66245 235.57604 -154.71189 -0.0035273237 861.44354 -409.66245 0 1701500 -409.66552 -409.66552 5.6207563 5.2603253 5.9101009 5.6918429 -409.66552 0 1701600 -409.66555 -409.66555 -0.96595162 -0.51301909 -1.3130508 -1.071785 -409.66555 0 1701700 -409.66555 -409.66555 1.1077193 0.34291176 0.54388762 2.4363585 -409.66555 0 1701800 -409.66555 -409.66555 -0.44571949 -0.24036279 -0.57911043 -0.51768526 -409.66555 0 1701900 -409.66555 -409.66555 -0.027402312 -0.037879131 -0.030162858 -0.014164946 -409.66555 0 1702000 -409.66555 -409.66555 -0.01654153 -0.015105816 0.0015239619 -0.036042736 -409.66555 0 1702100 -409.66555 -409.66555 -0.0060146197 -0.014325419 -0.0038426755 0.00012423565 -409.66555 0 1702200 -409.66555 -409.66555 1.2438402e-05 3.3478318e-05 -2.1430917e-05 2.5267804e-05 -409.66555 0 1702300 -409.66555 -409.66555 4.3344875e-09 -2.0579112e-08 -9.2987854e-08 1.2657043e-07 -409.66555 0 1702355 -409.66555 -409.66555 -5.9603294e-10 -4.1323252e-09 -5.2089031e-10 2.8651167e-09 -409.66555 0 Loop time of 1.04342 on 1 procs for 931 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.662449634 -409.665551576 -409.665551576 Force two-norm initial, final = 0.782286 6.47818e-12 Force max component initial, final = 0.73847 3.54377e-12 Final line search alpha, max atom move = 1 3.54377e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84899 | 0.84899 | 0.84899 | 0.0 | 81.37 Neigh | 0.056652 | 0.056652 | 0.056652 | 0.0 | 5.43 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 2.05 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.09 Other | | 0.1153 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702355 -409.60938 -409.60938 192.8832 -126.41479 6.1509487 698.91344 -409.60938 0 1702400 -409.61136 -409.61136 -5.1586475 -7.1795907 -6.842107 -1.4542448 -409.61136 0 1702500 -409.61142 -409.61142 3.4602571 3.2254319 8.0155607 -0.86022119 -409.61142 0 1702600 -409.61142 -409.61142 -2.3797816 -1.9719977 -2.2059932 -2.961354 -409.61142 0 1702700 -409.61143 -409.61143 -0.040086436 -0.078507778 -0.1961512 0.15439967 -409.61143 0 1702800 -409.61143 -409.61143 0.0014116357 -0.004014674 -0.02074251 0.028992092 -409.61143 0 1702900 -409.61143 -409.61143 3.3249433e-05 7.9143618e-06 0.00039835702 -0.00030652308 -409.61143 0 1703000 -409.61143 -409.61143 2.1232011e-06 5.872006e-06 -7.3173492e-06 7.8149465e-06 -409.61143 0 1703100 -409.61143 -409.61143 -2.3417795e-09 6.3088021e-10 9.104049e-09 -1.6760268e-08 -409.61143 0 1703153 -409.61143 -409.61143 -1.9109553e-09 -4.621649e-10 -1.0164909e-09 -4.25421e-09 -409.61143 0 Loop time of 0.698674 on 1 procs for 798 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.609378318 -409.611425074 -409.611425074 Force two-norm initial, final = 0.634607 4.06329e-12 Force max component initial, final = 0.59929 3.64756e-12 Final line search alpha, max atom move = 1 3.64756e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57534 | 0.57534 | 0.57534 | 0.0 | 82.35 Neigh | 0.037534 | 0.037534 | 0.037534 | 0.0 | 5.37 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 2.50 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.10 Other | | 0.0675 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703153 -409.56889 -409.56889 148.98998 -93.03719 10.904844 529.10227 -409.56889 0 1703200 -409.57002 -409.57002 -4.0491059 -3.4584889 -8.906271 0.21744225 -409.57002 0 1703300 -409.57007 -409.57007 -0.35759791 0.52459787 -1.3112917 -0.28609986 -409.57007 0 1703400 -409.57007 -409.57007 -0.82089674 -1.6073547 -0.040688649 -0.81464692 -409.57007 0 1703500 -409.57007 -409.57007 0.698441 0.91477284 0.35555441 0.82499575 -409.57007 0 1703600 -409.57007 -409.57007 0.025054438 0.085345101 -0.0028571979 -0.0073245875 -409.57007 0 1703671 -409.57007 -409.57007 -0.00047465186 -0.0067674413 0.013039206 -0.0076957202 -409.57007 0 Loop time of 0.541517 on 1 procs for 518 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.568887015 -409.570067597 -409.570067597 Force two-norm initial, final = 0.48003 1.61898e-05 Force max component initial, final = 0.453779 1.11845e-05 Final line search alpha, max atom move = 1 1.11845e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45591 | 0.45591 | 0.45591 | 0.0 | 84.19 Neigh | 0.036321 | 0.036321 | 0.036321 | 0.0 | 6.71 Comm | 0.012394 | 0.012394 | 0.012394 | 0.0 | 2.29 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.03629 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703671 -409.54161 -409.54161 179.50787 -17.105882 147.76026 407.86922 -409.54161 0 1703700 -409.5423 -409.5423 -86.624582 -120.60845 -56.756037 -82.509259 -409.5423 0 1703800 -409.54236 -409.54236 1.6765416 1.573319 1.7016587 1.7546471 -409.54236 0 1703900 -409.54236 -409.54236 -0.30605787 -0.093136591 -0.20273361 -0.62230342 -409.54236 0 1703959 -409.54236 -409.54236 0.029961647 0.039417271 0.029918415 0.020549255 -409.54236 0 Loop time of 0.208622 on 1 procs for 288 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.541612628 -409.542360797 -409.542360797 Force two-norm initial, final = 0.386484 5.11309e-05 Force max component initial, final = 0.349861 3.38193e-05 Final line search alpha, max atom move = 1 3.38193e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15931 | 0.15931 | 0.15931 | 0.0 | 76.36 Neigh | 0.020444 | 0.020444 | 0.020444 | 0.0 | 9.80 Comm | 0.0077698 | 0.0077698 | 0.0077698 | 0.0 | 3.72 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.13 Other | | 0.02076 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703959 -409.52905 -409.52905 91.808909 74.95233 -2.8702269 203.34462 -409.52905 0 1704000 -409.52923 -409.52923 -3.3877616 -8.7256399 -2.4212737 0.98362892 -409.52923 0 1704100 -409.52924 -409.52924 -4.624744 -7.1416671 -4.2191355 -2.5134293 -409.52924 0 1704200 -409.52924 -409.52924 0.10501627 0.5356931 -0.53938829 0.31874399 -409.52924 0 1704300 -409.52924 -409.52924 0.034053545 0.17793461 -0.23651365 0.16073968 -409.52924 0 1704400 -409.52924 -409.52924 0.067491239 0.18089064 0.028123381 -0.0065403006 -409.52924 0 1704500 -409.52924 -409.52924 0.017694866 0.031979535 -0.0074299782 0.02853504 -409.52924 0 1704600 -409.52924 -409.52924 0.001206717 0.0011985887 0.0023292804 9.2281824e-05 -409.52924 0 1704700 -409.52924 -409.52924 -6.0506216e-05 0.00020130352 0.0013299432 -0.0017127654 -409.52924 0 1704800 -409.52924 -409.52924 -3.8217446e-08 -3.5666001e-08 -4.4134031e-08 -3.4852307e-08 -409.52924 0 1704900 -409.52924 -409.52924 1.0450141e-09 9.284632e-10 1.4391273e-09 7.6745178e-10 -409.52924 0 1704957 -409.52924 -409.52924 8.8708117e-11 2.7090225e-09 -1.9092018e-09 -5.3369631e-10 -409.52924 0 Loop time of 0.995098 on 1 procs for 998 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.529054216 -409.529242491 -409.529242491 Force two-norm initial, final = 0.193215 3.12788e-12 Force max component initial, final = 0.174457 2.32427e-12 Final line search alpha, max atom move = 1 2.32427e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83004 | 0.83004 | 0.83004 | 0.0 | 83.41 Neigh | 0.024835 | 0.024835 | 0.024835 | 0.0 | 2.50 Comm | 0.053883 | 0.053883 | 0.053883 | 0.0 | 5.41 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.09 Other | | 0.08525 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704957 -409.52931 -409.52931 -0.26226105 2.5600498 -2.3436116 -1.0032214 -409.52931 0 1705000 -409.52932 -409.52932 1.4180492 -1.4377755 1.2011344 4.4907886 -409.52932 0 1705100 -409.52932 -409.52932 -2.8660618 -1.4592585 -4.2617383 -2.8771885 -409.52932 0 1705200 -409.52932 -409.52932 0.10501333 -0.39052222 0.78014529 -0.074583093 -409.52932 0 1705300 -409.52932 -409.52932 0.048372941 -0.066726287 0.066711481 0.14513363 -409.52932 0 1705400 -409.52932 -409.52932 -0.0005609977 0.0082730788 -0.0055356816 -0.0044203903 -409.52932 0 1705500 -409.52932 -409.52932 -1.372458e-06 -6.333819e-06 7.7464045e-06 -5.5299594e-06 -409.52932 0 1705600 -409.52932 -409.52932 3.2264512e-09 6.5245089e-09 1.6893957e-08 -1.3739112e-08 -409.52932 0 1705627 -409.52932 -409.52932 5.4994048e-08 2.4459007e-07 1.0686317e-07 -1.8647109e-07 -409.52932 0 Loop time of 0.741215 on 1 procs for 670 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.52931289 -409.529322468 -409.529322468 Force two-norm initial, final = 0.0121802 2.83023e-10 Force max component initial, final = 0.00425252 2.09861e-10 Final line search alpha, max atom move = 1 2.09861e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61528 | 0.61528 | 0.61528 | 0.0 | 83.01 Neigh | 0.018271 | 0.018271 | 0.018271 | 0.0 | 2.46 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 1.99 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.09 Other | | 0.09211 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705627 -409.54243 -409.54243 -91.233787 -70.040969 -1.8513234 -201.80907 -409.54243 0 1705700 -409.54261 -409.54261 -1.2594665 2.4858741 1.4075447 -7.6718183 -409.54261 0 1705800 -409.54262 -409.54262 0.23866564 2.7252633 -0.068290789 -1.9409756 -409.54262 0 1705900 -409.54262 -409.54262 0.3244889 0.21264779 0.38831708 0.37250184 -409.54262 0 1705961 -409.54262 -409.54262 0.0010780109 -0.0011713707 0.00046036236 0.0039450409 -409.54262 0 Loop time of 0.228351 on 1 procs for 334 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.542428427 -409.542618229 -409.542618229 Force two-norm initial, final = 0.190511 3.75954e-06 Force max component initial, final = 0.173155 3.38482e-06 Final line search alpha, max atom move = 1 3.38482e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18597 | 0.18597 | 0.18597 | 0.0 | 81.44 Neigh | 0.0092642 | 0.0092642 | 0.0092642 | 0.0 | 4.06 Comm | 0.0080957 | 0.0080957 | 0.0080957 | 0.0 | 3.55 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.16 Other | | 0.02459 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705961 -409.56974 -409.56974 -192.5279 10.226992 -180.45569 -407.35502 -409.56974 0 1706000 -409.57045 -409.57045 -3.3843153 3.051223 -6.4877869 -6.7163821 -409.57045 0 1706100 -409.57048 -409.57048 -0.23491584 -1.8211437 1.9006801 -0.78428393 -409.57048 0 1706200 -409.57048 -409.57048 -0.23123895 -0.22180863 -0.16668926 -0.30521897 -409.57048 0 1706300 -409.57048 -409.57048 -0.25839511 -0.1984703 -0.2264728 -0.35024223 -409.57048 0 1706400 -409.57048 -409.57048 0.042435049 0.020995121 0.13673846 -0.030428429 -409.57048 0 1706500 -409.57048 -409.57048 0.07552666 0.011736563 0.083226877 0.13161654 -409.57048 0 1706600 -409.57048 -409.57048 0.005233292 0.0069810254 0.0049424998 0.0037763509 -409.57048 0 1706700 -409.57048 -409.57048 -2.745571e-06 0.00014270487 0.00015302923 -0.00030397081 -409.57048 0 1706800 -409.57048 -409.57048 -3.6365221e-09 -8.9556481e-09 2.2604865e-09 -4.2144048e-09 -409.57048 0 1706900 -409.57048 -409.57048 -4.4365438e-09 5.4893957e-09 -1.140389e-08 -7.3951376e-09 -409.57048 0 1707000 -409.57048 -409.57048 3.7684603e-09 -4.4196208e-09 4.0246719e-09 1.170033e-08 -409.57048 0 1707100 -409.57048 -409.57048 -4.0027334e-09 9.0582702e-10 -6.9070959e-09 -6.0069314e-09 -409.57048 0 1707184 -409.57048 -409.57048 4.2591513e-09 2.1235733e-09 6.093933e-09 4.5599477e-09 -409.57048 0 Loop time of 1.46232 on 1 procs for 1223 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.569736982 -409.570482785 -409.570482785 Force two-norm initial, final = 0.39596 6.92409e-12 Force max component initial, final = 0.349484 5.22777e-12 Final line search alpha, max atom move = 1 5.22777e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 84.27 Neigh | 0.015045 | 0.015045 | 0.015045 | 0.0 | 1.03 Comm | 0.058185 | 0.058185 | 0.058185 | 0.0 | 3.98 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.08 Other | | 0.1554 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707184 -409.61078 -409.61078 -141.27151 92.22128 -12.512586 -503.52322 -409.61078 0 1707200 -409.61176 -409.61176 18.274968 0.27208011 -107.53116 162.08398 -409.61176 0 1707300 -409.61192 -409.61192 -1.5900297 0.67413059 1.4221377 -6.8663575 -409.61192 0 1707400 -409.61192 -409.61192 0.86863825 5.7858497 -3.5354419 0.35550704 -409.61192 0 1707500 -409.61192 -409.61192 1.6383229 3.0260513 1.1041638 0.78475351 -409.61192 0 1707600 -409.61192 -409.61192 -0.00035246967 -0.0030592148 -0.0060194192 0.0080212251 -409.61192 0 1707700 -409.61192 -409.61192 0.013911165 0.01904404 0.0064789414 0.016210514 -409.61192 0 1707800 -409.61192 -409.61192 7.6810646e-06 3.9418902e-05 7.4806613e-05 -9.1182322e-05 -409.61192 0 1707900 -409.61192 -409.61192 -1.0966203e-05 5.9312187e-06 -1.3314979e-05 -2.5514848e-05 -409.61192 0 1708000 -409.61192 -409.61192 2.0414358e-09 8.2807985e-09 -2.1589119e-08 1.9432628e-08 -409.61192 0 1708048 -409.61192 -409.61192 -3.0563513e-09 7.5218409e-09 7.5301743e-09 -2.4221069e-08 -409.61192 0 Loop time of 0.524903 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.610779818 -409.611924241 -409.611924241 Force two-norm initial, final = 0.457322 2.28454e-11 Force max component initial, final = 0.43191 2.07773e-11 Final line search alpha, max atom move = 1 2.07773e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43633 | 0.43633 | 0.43633 | 0.0 | 83.13 Neigh | 0.013962 | 0.013962 | 0.013962 | 0.0 | 2.66 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 3.51 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.14 Other | | 0.05526 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708048 -409.6641 -409.6641 -182.29736 119.9633 -11.351133 -655.50424 -409.6641 0 1708100 -409.66598 -409.66598 -21.784261 -19.303011 -29.323755 -16.726018 -409.66598 0 1708200 -409.66606 -409.66606 0.98193922 -1.3368321 0.89375406 3.3888957 -409.66606 0 1708300 -409.66606 -409.66606 -1.6707403 -0.9956249 -1.453568 -2.563028 -409.66606 0 1708400 -409.66606 -409.66606 0.03333166 0.42881101 -0.15095422 -0.17786181 -409.66606 0 1708500 -409.66606 -409.66606 -0.00059705491 0.0043274582 -0.0023437939 -0.003774829 -409.66606 0 1708600 -409.66606 -409.66606 0.00025956537 0.0009267981 -0.0020750553 0.0019269533 -409.66606 0 1708700 -409.66606 -409.66606 -1.7398368e-06 -2.1390562e-06 2.2947465e-06 -5.3752006e-06 -409.66606 0 1708800 -409.66606 -409.66606 -1.2826966e-08 -4.502177e-07 4.9018537e-07 -7.8448567e-08 -409.66606 0 1708833 -409.66606 -409.66606 -6.8149071e-09 -2.9868564e-09 3.1391926e-08 -4.8849791e-08 -409.66606 0 Loop time of 0.705926 on 1 procs for 785 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664100341 -409.666062605 -409.666062605 Force two-norm initial, final = 0.595324 5.0648e-11 Force max component initial, final = 0.562184 4.18983e-11 Final line search alpha, max atom move = 1 4.18983e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52576 | 0.52576 | 0.52576 | 0.0 | 74.48 Neigh | 0.064474 | 0.064474 | 0.064474 | 0.0 | 9.13 Comm | 0.031318 | 0.031318 | 0.031318 | 0.0 | 4.44 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.11 Other | | 0.08344 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708833 -409.72964 -409.72964 -219.44193 143.02276 -5.8729395 -795.47562 -409.72964 0 1708900 -409.73253 -409.73253 -3.266436 -6.3452458 -6.1884944 2.7344321 -409.73253 0 1709000 -409.73258 -409.73258 0.69663675 0.975228 0.10836379 1.0063185 -409.73258 0 1709100 -409.73258 -409.73258 0.65731663 0.7410655 0.41470915 0.81617525 -409.73258 0 1709200 -409.73258 -409.73258 -0.0032306221 -0.0075151756 0.047352677 -0.049529368 -409.73258 0 1709300 -409.73258 -409.73258 0.00099796011 -0.0056698779 0.0069651111 0.0016986472 -409.73258 0 1709400 -409.73258 -409.73258 2.9959304e-05 1.8041265e-05 4.3053702e-05 2.8782944e-05 -409.73258 0 1709500 -409.73258 -409.73258 1.3133762e-07 1.2100186e-07 1.5536749e-07 1.1764352e-07 -409.73258 0 1709600 -409.73258 -409.73258 8.0697087e-09 7.1935565e-09 7.618351e-09 9.3972185e-09 -409.73258 0 1709656 -409.73258 -409.73258 2.830223e-10 -3.6838539e-09 1.3810678e-09 3.151853e-09 -409.73258 0 Loop time of 0.533463 on 1 procs for 823 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72964252 -409.732579069 -409.732579069 Force two-norm initial, final = 0.722225 4.55368e-12 Force max component initial, final = 0.682087 3.15754e-12 Final line search alpha, max atom move = 1 3.15754e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44112 | 0.44112 | 0.44112 | 0.0 | 82.69 Neigh | 0.017532 | 0.017532 | 0.017532 | 0.0 | 3.29 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 3.46 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.14 Other | | 0.05547 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709656 -409.80678 -409.80678 -252.39968 159.09759 3.2825594 -919.5792 -409.80678 0 1709700 -409.81063 -409.81063 -10.063502 -3.7447489 -69.194606 42.74885 -409.81063 0 1709800 -409.81078 -409.81078 20.50203 15.042604 53.67993 -7.2164434 -409.81078 0 1709900 -409.81078 -409.81078 0.36593003 -1.5855984 1.4762654 1.2071231 -409.81078 0 1710000 -409.81078 -409.81078 0.029223976 0.021950385 0.03917736 0.026544182 -409.81078 0 1710100 -409.81078 -409.81078 -4.7417076e-08 -3.3384108e-06 -2.1602817e-07 3.4121878e-06 -409.81078 0 1710200 -409.81078 -409.81078 -4.9520188e-08 -7.9304156e-08 -8.6016828e-09 -6.0654724e-08 -409.81078 0 1710265 -409.81078 -409.81078 7.7351197e-10 6.929136e-10 -2.3707232e-09 3.9983455e-09 -409.81078 0 Loop time of 0.774842 on 1 procs for 609 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806781502 -409.81078144 -409.81078144 Force two-norm initial, final = 0.834404 5.08143e-12 Force max component initial, final = 0.788305 3.428e-12 Final line search alpha, max atom move = 1 3.428e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60182 | 0.60182 | 0.60182 | 0.0 | 77.67 Neigh | 0.086511 | 0.086511 | 0.086511 | 0.0 | 11.16 Comm | 0.014113 | 0.014113 | 0.014113 | 0.0 | 1.82 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.07 Other | | 0.07175 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710265 -409.89519 -409.89519 -326.68122 137.2293 17.814635 -1135.0876 -409.89519 0 1710300 -409.9006 -409.9006 -11.753616 -25.036762 -18.397596 8.1735099 -409.9006 0 1710400 -409.90087 -409.90087 -0.21070701 -2.3672145 -0.032636424 1.7677299 -409.90087 0 1710500 -409.90088 -409.90088 -1.2027152 1.611357 -2.0535303 -3.1659722 -409.90088 0 1710600 -409.90088 -409.90088 0.18340845 -0.44163089 0.21585148 0.77600476 -409.90088 0 1710700 -409.90088 -409.90088 -0.023539548 -0.0140367 -0.033387556 -0.023194387 -409.90088 0 1710800 -409.90088 -409.90088 -0.070429289 -0.012306323 -0.12410738 -0.074874166 -409.90088 0 1710900 -409.90088 -409.90088 -0.034728331 -0.04408851 -0.026993404 -0.03310308 -409.90088 0 1711000 -409.90088 -409.90088 -0.0073082778 -0.0059720101 -0.0050982399 -0.010854583 -409.90088 0 1711100 -409.90088 -409.90088 0.00036447256 0.00042081936 0.00044042016 0.00023217817 -409.90088 0 1711200 -409.90088 -409.90088 -8.0024206e-08 -5.4761782e-07 1.6655765e-06 -1.3580313e-06 -409.90088 0 1711220 -409.90088 -409.90088 -1.6794479e-07 2.6940841e-07 2.3291481e-07 -1.0061576e-06 -409.90088 0 Loop time of 1.02234 on 1 procs for 955 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.895185565 -409.900876303 -409.900876303 Force two-norm initial, final = 1.01777 9.27545e-10 Force max component initial, final = 0.972776 8.62429e-10 Final line search alpha, max atom move = 1 8.62429e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79208 | 0.79208 | 0.79208 | 0.0 | 77.48 Neigh | 0.056271 | 0.056271 | 0.056271 | 0.0 | 5.50 Comm | 0.022134 | 0.022134 | 0.022134 | 0.0 | 2.16 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.09 Other | | 0.1508 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711220 -409.99455 -409.99455 -351.91728 132.48594 39.158115 -1227.3959 -409.99455 0 1711300 -410.00122 -410.00122 7.2767251 11.776361 -7.2182983 17.272112 -410.00122 0 1711400 -410.00129 -410.00129 5.7775407 1.5000518 8.3869304 7.4456398 -410.00129 0 1711500 -410.00129 -410.00129 -0.26857133 -0.53717683 -1.2622773 0.99374011 -410.00129 0 1711600 -410.00129 -410.00129 0.06263281 -0.80124339 2.340006 -1.3508642 -410.00129 0 1711700 -410.00129 -410.00129 0.012453552 -0.078998059 0.010101757 0.10625696 -410.00129 0 1711797 -410.00129 -410.00129 -0.004894254 0.021467888 -0.029168252 -0.0069823981 -410.00129 0 Loop time of 0.538371 on 1 procs for 577 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994550417 -410.00128767 -410.00128767 Force two-norm initial, final = 1.09986 4.99474e-05 Force max component initial, final = 1.05152 2.498e-05 Final line search alpha, max atom move = 1 2.498e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37871 | 0.37871 | 0.37871 | 0.0 | 70.34 Neigh | 0.019118 | 0.019118 | 0.019118 | 0.0 | 3.55 Comm | 0.028615 | 0.028615 | 0.028615 | 0.0 | 5.32 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.1113 | | | 20.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711797 -410.10161 -410.10161 -371.784 64.415864 28.821589 -1208.5895 -410.10161 0 1711800 -410.10294 -410.10294 500.17248 -275.1181 16.473891 1759.1616 -410.10294 0 1711900 -410.10899 -410.10899 -0.67964704 -19.026375 52.856453 -35.86902 -410.10899 0 1712000 -410.109 -410.109 10.595618 16.172103 -1.2749464 16.889699 -410.109 0 1712100 -410.109 -410.109 2.5755184 2.9012651 0.90548598 3.9198042 -410.109 0 1712200 -410.109 -410.109 -0.24888279 -0.17330757 -0.26574292 -0.30759789 -410.109 0 1712300 -410.109 -410.109 -0.69727986 -0.91239398 -0.36587429 -0.81357132 -410.109 0 1712400 -410.109 -410.109 -0.18846721 0.0085748214 -0.38944138 -0.18453506 -410.109 0 1712500 -410.109 -410.109 -0.041370134 0.061916242 -0.16193048 -0.02409616 -410.109 0 1712600 -410.109 -410.109 4.5532859e-05 0.0047119248 -0.0022355824 -0.0023397438 -410.109 0 1712700 -410.109 -410.109 -0.00080961603 -0.021232676 0.0056840861 0.013119742 -410.109 0 1712800 -410.109 -410.109 0.00028741125 0.0013320126 0.00053497347 -0.0010047523 -410.109 0 1712900 -410.109 -410.109 7.4134e-05 0.00010767964 3.5929574e-05 7.8792789e-05 -410.109 0 1712975 -410.109 -410.109 6.5478592e-09 7.1414383e-09 5.2710495e-09 7.2310898e-09 -410.109 0 Loop time of 0.747424 on 1 procs for 1178 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.101614255 -410.109003619 -410.109003619 Force two-norm initial, final = 1.08439 1.06978e-11 Force max component initial, final = 1.03504 6.19373e-12 Final line search alpha, max atom move = 1 6.19373e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61216 | 0.61216 | 0.61216 | 0.0 | 81.90 Neigh | 0.028818 | 0.028818 | 0.028818 | 0.0 | 3.86 Comm | 0.026373 | 0.026373 | 0.026373 | 0.0 | 3.53 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.14 Other | | 0.07881 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712975 -410.21367 -410.21367 -285.80646 124.20275 94.846531 -1076.4687 -410.21367 0 1713000 -410.21968 -410.21968 -16.391411 -69.495191 0.46282642 19.858131 -410.21968 0 1713100 -410.22042 -410.22042 -1.7594212 2.9337836 -6.4811467 -1.7309006 -410.22042 0 1713200 -410.22047 -410.22047 4.5402622 1.4723534 3.7956143 8.3528188 -410.22047 0 1713300 -410.22047 -410.22047 0.53987136 0.70022394 -0.010105262 0.92949539 -410.22047 0 1713400 -410.22047 -410.22047 0.0010893377 -0.022428697 -0.0089939219 0.034690632 -410.22047 0 1713500 -410.22047 -410.22047 6.4102183e-05 0.00059398631 -0.00039341621 -8.2635574e-06 -410.22047 0 1713600 -410.22047 -410.22047 3.4610587e-05 4.5440676e-05 3.4213165e-05 2.4177921e-05 -410.22047 0 1713700 -410.22047 -410.22047 -5.3827849e-06 -7.8800975e-06 -6.7701861e-06 -1.4980712e-06 -410.22047 0 1713800 -410.22047 -410.22047 4.9889264e-08 2.6034203e-08 6.9770127e-08 5.3863464e-08 -410.22047 0 1713900 -410.22047 -410.22047 8.4731708e-10 8.9714399e-10 1.1157787e-09 5.2902858e-10 -410.22047 0 1713945 -410.22047 -410.22047 -4.4304904e-10 -1.043268e-10 7.0853359e-10 -1.9333539e-09 -410.22047 0 Loop time of 0.975004 on 1 procs for 970 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21366512 -410.220473567 -410.220473567 Force two-norm initial, final = 0.980961 2.22235e-12 Force max component initial, final = 0.921529 1.65551e-12 Final line search alpha, max atom move = 1 1.65551e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82935 | 0.82935 | 0.82935 | 0.0 | 85.06 Neigh | 0.028914 | 0.028914 | 0.028914 | 0.0 | 2.97 Comm | 0.022294 | 0.022294 | 0.022294 | 0.0 | 2.29 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.09339 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 83 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713945 -410.32213 -410.32213 -277.51382 60.102067 138.27273 -1030.9163 -410.32213 0 1714000 -410.32789 -410.32789 -18.480792 -83.637215 -8.7180855 36.912925 -410.32789 0 1714100 -410.32805 -410.32805 13.558757 18.052005 8.6348542 13.989411 -410.32805 0 1714200 -410.32805 -410.32805 -0.05058652 -0.12707275 0.19542971 -0.22011652 -410.32805 0 1714300 -410.32805 -410.32805 0.0015195416 0.0076745962 0.0077798451 -0.010895817 -410.32805 0 1714367 -410.32805 -410.32805 -0.00032698816 -0.0012711388 0.0011949046 -0.00090473022 -410.32805 0 Loop time of 0.358768 on 1 procs for 422 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322133609 -410.328048158 -410.328048158 Force two-norm initial, final = 0.939924 4.91688e-06 Force max component initial, final = 0.882257 1.08735e-06 Final line search alpha, max atom move = 1 1.08735e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28 | 0.28 | 0.28 | 0.0 | 78.05 Neigh | 0.023941 | 0.023941 | 0.023941 | 0.0 | 6.67 Comm | 0.011064 | 0.011064 | 0.011064 | 0.0 | 3.08 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.04323 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 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 = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714367 -410.42034 -410.42034 -238.57329 -12.00095 189.89419 -893.61311 -410.42034 0 1714400 -410.42495 -410.42495 -4.5125476 49.906427 2.3204507 -65.764521 -410.42495 0 1714500 -410.42524 -410.42524 0.37205023 -0.35517207 -1.6202909 3.0916137 -410.42524 0 1714600 -410.42524 -410.42524 -0.52834268 -1.3178056 -0.082390278 -0.18483215 -410.42524 0 1714700 -410.42524 -410.42524 -0.6311547 -0.62287056 -0.80949202 -0.46110153 -410.42524 0 1714800 -410.42524 -410.42524 0.036502109 0.31412863 -0.012584621 -0.19203768 -410.42524 0 1714900 -410.42524 -410.42524 -0.045655063 -0.04582569 -0.058483298 -0.032656201 -410.42524 0 1714979 -410.42524 -410.42524 -0.13278784 -0.10445212 -0.14875742 -0.14515399 -410.42524 0 Loop time of 0.561373 on 1 procs for 612 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420340535 -410.425236831 -410.425236831 Force two-norm initial, final = 0.825352 0.000203666 Force max component initial, final = 0.76456 0.000127225 Final line search alpha, max atom move = 1 0.000127225 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46194 | 0.46194 | 0.46194 | 0.0 | 82.29 Neigh | 0.026912 | 0.026912 | 0.026912 | 0.0 | 4.79 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 2.61 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.10 Other | | 0.05722 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714979 -410.50216 -410.50216 -187.27949 -99.169244 246.92479 -709.59402 -410.50216 0 1715000 -410.50496 -410.50496 -22.348639 -59.116208 0.97991039 -8.9096178 -410.50496 0 1715100 -410.50523 -410.50523 -4.9532458 -6.678212 -3.1688664 -5.0126588 -410.50523 0 1715200 -410.50523 -410.50523 2.4211519 1.6585148 2.585821 3.01912 -410.50523 0 1715300 -410.50523 -410.50523 0.030864714 0.044915225 0.04921429 -0.0015353726 -410.50523 0 1715400 -410.50523 -410.50523 9.8829141e-06 -3.0831466e-05 4.7355406e-05 1.3124802e-05 -410.50523 0 1715500 -410.50523 -410.50523 2.480693e-09 -2.8158579e-09 -9.3633026e-09 1.9621239e-08 -410.50523 0 1715600 -410.50523 -410.50523 -9.4385242e-11 3.1737376e-09 9.2028045e-10 -4.3771737e-09 -410.50523 0 1715605 -410.50523 -410.50523 3.4250268e-09 1.6093143e-09 8.6923696e-09 -2.6603657e-11 -410.50523 0 Loop time of 0.394867 on 1 procs for 626 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502163597 -410.505231667 -410.505231667 Force two-norm initial, final = 0.683554 7.6178e-12 Force max component initial, final = 0.60697 7.4326e-12 Final line search alpha, max atom move = 1 7.4326e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31991 | 0.31991 | 0.31991 | 0.0 | 81.02 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 4.81 Comm | 0.014053 | 0.014053 | 0.014053 | 0.0 | 3.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.14 Other | | 0.04124 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715605 -410.56075 -410.56075 -166.18994 -226.90257 301.42784 -573.09508 -410.56075 0 1715700 -410.56255 -410.56255 -13.630911 -12.194081 -3.6293412 -25.06931 -410.56255 0 1715800 -410.56256 -410.56256 -1.2652798 0.84686509 -1.0376862 -3.6050182 -410.56256 0 1715900 -410.56256 -410.56256 -0.026517679 0.38944729 -0.085487137 -0.38351319 -410.56256 0 1716000 -410.56256 -410.56256 0.0090832009 -0.003330161 0.020940578 0.0096391854 -410.56256 0 1716100 -410.56256 -410.56256 3.7072578e-06 8.3324761e-06 -1.5932832e-05 1.872213e-05 -410.56256 0 1716160 -410.56256 -410.56256 7.4707078e-08 3.4586734e-07 -8.4271696e-08 -3.7474413e-08 -410.56256 0 Loop time of 0.604796 on 1 procs for 555 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56074538 -410.562561487 -410.562561487 Force two-norm initial, final = 0.608448 3.0741e-10 Force max component initial, final = 0.490136 2.95794e-10 Final line search alpha, max atom move = 1 2.95794e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48432 | 0.48432 | 0.48432 | 0.0 | 80.08 Neigh | 0.031082 | 0.031082 | 0.031082 | 0.0 | 5.14 Comm | 0.030971 | 0.030971 | 0.030971 | 0.0 | 5.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.10 Other | | 0.05775 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716160 -410.59381 -410.59381 -92.92016 -308.76921 348.09748 -318.08875 -410.59381 0 1716200 -410.59442 -410.59442 -7.2652209 -10.01874 -5.9373151 -5.8396078 -410.59442 0 1716300 -410.59445 -410.59445 -0.45468805 2.619652 0.66223311 -4.6459492 -410.59445 0 1716400 -410.59445 -410.59445 -0.35773397 0.37181935 -1.8262087 0.38118745 -410.59445 0 1716500 -410.59445 -410.59445 -0.7356964 -0.38574166 -1.4049484 -0.41639914 -410.59445 0 1716600 -410.59445 -410.59445 0.079828957 0.26903034 -0.009853349 -0.019690122 -410.59445 0 1716700 -410.59445 -410.59445 0.00077351404 0.014534713 0.0083306359 -0.020544807 -410.59445 0 1716732 -410.59445 -410.59445 0.015285507 0.02599911 0.0051237163 0.014733697 -410.59445 0 Loop time of 0.765863 on 1 procs for 572 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.593810171 -410.59445219 -410.59445219 Force two-norm initial, final = 0.490599 2.69219e-05 Force max component initial, final = 0.29767 2.22361e-05 Final line search alpha, max atom move = 1 2.22361e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64622 | 0.64622 | 0.64622 | 0.0 | 84.38 Neigh | 0.017485 | 0.017485 | 0.017485 | 0.0 | 2.28 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 1.77 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.07 Other | | 0.0879 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716732 -410.60176 -410.60176 -21.568407 -369.33939 378.44971 -73.815535 -410.60176 0 1716800 -410.60192 -410.60192 -3.3990682 -3.2334178 -5.4791156 -1.4846712 -410.60192 0 1716900 -410.60192 -410.60192 -1.3794299 -0.96644136 -2.9373191 -0.23452929 -410.60192 0 1717000 -410.60192 -410.60192 0.25272562 -0.80871142 0.82880151 0.73808677 -410.60192 0 1717100 -410.60192 -410.60192 -0.029186174 0.024312032 -0.033047892 -0.078822662 -410.60192 0 1717200 -410.60192 -410.60192 5.0571059e-05 -0.0043906455 -0.0024265764 0.0069689352 -410.60192 0 1717300 -410.60192 -410.60192 0.00019794394 0.00066421751 2.8071487e-05 -9.8457179e-05 -410.60192 0 1717400 -410.60192 -410.60192 -1.0029638e-05 -8.6119176e-06 -6.0682033e-06 -1.5408792e-05 -410.60192 0 1717500 -410.60192 -410.60192 -2.7240927e-08 -2.7562115e-08 -2.1982455e-08 -3.217821e-08 -410.60192 0 1717600 -410.60192 -410.60192 3.5912897e-09 5.2480613e-09 4.3677296e-09 1.1580784e-09 -410.60192 0 1717700 -410.60192 -410.60192 -3.0282237e-09 2.127392e-09 -7.6532486e-09 -3.5588146e-09 -410.60192 0 1717800 -410.60192 -410.60192 3.1840427e-09 -4.9062948e-10 4.9285058e-09 5.1142518e-09 -410.60192 0 1717805 -410.60192 -410.60192 3.5462348e-10 5.5799274e-11 4.2945965e-09 -3.2865253e-09 -410.60192 0 Loop time of 1.48681 on 1 procs for 1073 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.60176416 -410.601918252 -410.601918252 Force two-norm initial, final = 0.457398 4.84287e-12 Force max component initial, final = 0.323603 3.67093e-12 Final line search alpha, max atom move = 1 3.67093e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2719 | 1.2719 | 1.2719 | 0.0 | 85.54 Neigh | 0.0053229 | 0.0053229 | 0.0053229 | 0.0 | 0.36 Comm | 0.069565 | 0.069565 | 0.069565 | 0.0 | 4.68 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.07 Other | | 0.1388 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717805 -410.58889 -410.58889 39.022213 -400.94286 387.59706 130.41244 -410.58889 0 1717900 -410.5891 -410.5891 -3.1404922 -3.6425233 -0.81850309 -4.9604501 -410.5891 0 1718000 -410.58911 -410.58911 -1.3864602 -2.4142184 -1.0055606 -0.73960154 -410.58911 0 1718100 -410.58911 -410.58911 -0.74642506 -0.45398819 -0.70148946 -1.0837975 -410.58911 0 1718200 -410.58911 -410.58911 0.90983176 0.50286352 1.1581681 1.0684637 -410.58911 0 1718300 -410.58911 -410.58911 -0.4912234 -1.0957651 0.066568577 -0.44447361 -410.58911 0 1718400 -410.58911 -410.58911 -0.023793406 -0.11958313 -0.21463373 0.26283665 -410.58911 0 1718500 -410.58911 -410.58911 0.0082132862 0.0012290783 0.028949138 -0.0055383581 -410.58911 0 1718600 -410.58911 -410.58911 -1.0112328e-05 -7.7992163e-05 0.00019080689 -0.00014315171 -410.58911 0 1718700 -410.58911 -410.58911 -2.55565e-08 3.0048034e-07 -3.0225965e-07 -7.4890189e-08 -410.58911 0 1718717 -410.58911 -410.58911 4.8727013e-08 5.1809087e-08 3.9538456e-08 5.4833496e-08 -410.58911 0 Loop time of 0.83261 on 1 procs for 912 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.588893957 -410.589106285 -410.589106285 Force two-norm initial, final = 0.491281 7.76883e-11 Force max component initial, final = 0.342831 4.68842e-11 Final line search alpha, max atom move = 1 4.68842e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7249 | 0.7249 | 0.7249 | 0.0 | 87.06 Neigh | 0.003886 | 0.003886 | 0.003886 | 0.0 | 0.47 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 2.46 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.11 Other | | 0.08226 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 6 All done Total wall time: 0:24:46 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, 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 -409.52767 -409.52767 3085.1476 -1202.8884 -1202.8884 11661.22 -409.52767 0 100 -410.09702 -410.09702 -138.11191 -5.8801313 -420.51984 12.064248 -410.09702 0 200 -410.10064 -410.10064 57.756119 432.14099 81.012321 -339.88496 -410.10064 0 300 -410.10138 -410.10138 -0.84169329 0.51757426 0.089036126 -3.1316903 -410.10138 0 400 -410.46305 -410.46305 -255.0168 -390.59193 -192.50197 -181.95651 -410.46305 0 500 -410.54647 -410.54647 -42.877957 -235.23113 126.56509 -19.967835 -410.54647 0 600 -410.56895 -410.56895 1.3936461 2.266105 -100.06789 101.98273 -410.56895 0 700 -410.58066 -410.58066 -52.035255 -51.500531 -56.616702 -47.988533 -410.58066 0 800 -410.60056 -410.60056 -57.638456 -75.630759 40.082518 -137.36713 -410.60056 0 900 -410.60482 -410.60482 31.397118 44.358358 57.798558 -7.9655617 -410.60482 0 1000 -410.60633 -410.60633 32.972488 28.959021 2.1174746 67.84097 -410.60633 0 1100 -410.60698 -410.60698 34.880277 -22.152188 98.827862 27.965157 -410.60698 0 1200 -410.60967 -410.60967 -20.183071 -46.205258 -6.9415968 -7.4023596 -410.60967 0 1300 -410.60991 -410.60991 -18.189369 -21.836476 -9.552412 -23.179219 -410.60991 0 1400 -410.60993 -410.60993 -5.0773085 -6.6949551 -13.256843 4.7198731 -410.60993 0 1500 -410.60995 -410.60995 0.67584967 1.6441956 1.3177385 -0.93438501 -410.60995 0 1600 -410.60995 -410.60995 1.9379165 1.791717 1.2923198 2.7297128 -410.60995 0 1700 -410.60995 -410.60995 0.76690126 0.91339616 0.59525308 0.79205454 -410.60995 0 1800 -410.60995 -410.60995 1.3005465 1.1024641 2.198117 0.60105832 -410.60995 0 1900 -410.60995 -410.60995 0.12516387 0.12436664 0.12073888 0.13038611 -410.60995 0 2000 -410.60995 -410.60995 -0.21852625 -0.33409959 -0.093035406 -0.22844376 -410.60995 0 2100 -410.60995 -410.60995 -0.024284333 -0.041674257 -0.02778201 -0.0033967328 -410.60995 0 2180 -410.60995 -410.60995 -1.2113101e-05 0.0010208663 0.00081393595 -0.0018711415 -410.60995 0 Loop time of 2.55002 on 1 procs for 2180 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.527668507 -410.609952955 -410.609952955 Force two-norm initial, final = 11.1232 3.41157e-06 Force max component initial, final = 9.97141 1.6e-06 Final line search alpha, max atom move = 1 1.6e-06 Iterations, force evaluations = 2180 4354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6221 | 1.6221 | 1.6221 | 0.0 | 63.61 Neigh | 0.54119 | 0.54119 | 0.54119 | 0.0 | 21.22 Comm | 0.12728 | 0.12728 | 0.12728 | 0.0 | 4.99 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.259 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 823 Dangerous builds = 481 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 : 2180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180 -409.47139 -409.47139 3259.5103 2293.2368 -4592.6997 12077.994 -409.47139 0 2200 -410.02574 -410.02574 -306.71722 -22.062456 -392.86712 -505.22208 -410.02574 0 2300 -410.44257 -410.44257 -797.62297 -475.76464 -957.08059 -960.02368 -410.44257 0 2400 -410.56406 -410.56406 -222.24613 280.41762 -50.44591 -896.7101 -410.56406 0 2500 -410.59475 -410.59475 -0.88815942 -100.54099 -82.316071 180.19259 -410.59475 0 2600 -410.59994 -410.59994 76.431646 44.716413 161.36258 23.215945 -410.59994 0 2700 -410.60099 -410.60099 -15.707286 -36.535195 -1.8977274 -8.6889351 -410.60099 0 2800 -410.60163 -410.60163 -5.1202771 -58.775301 52.713585 -9.2991158 -410.60163 0 2900 -410.60194 -410.60194 34.52671 28.68085 46.653945 28.245336 -410.60194 0 3000 -410.60205 -410.60205 -8.5685287 -12.589895 -23.515914 10.400223 -410.60205 0 3100 -410.6021 -410.6021 -0.16719926 5.946627 -11.109825 4.6616004 -410.6021 0 3200 -410.60217 -410.60217 2.3581482 0.25420115 6.8855468 -0.065303417 -410.60217 0 3300 -410.60219 -410.60219 3.0508729 6.4740066 4.8147912 -2.1361792 -410.60219 0 3400 -410.60221 -410.60221 2.9282691 5.2718045 2.7333892 0.77961357 -410.60221 0 3500 -410.60221 -410.60221 0.90855141 1.0032928 -0.14621406 1.8685755 -410.60221 0 3600 -410.60223 -410.60223 -2.211562 5.2105298 -15.885832 4.0406159 -410.60223 0 3700 -410.60223 -410.60223 0.72910627 -0.07648169 0.68798035 1.5758202 -410.60223 0 3800 -410.60223 -410.60223 0.85496854 -0.097626276 0.73685243 1.9256795 -410.60223 0 3900 -410.60223 -410.60223 0.7242426 0.80212539 0.44221865 0.92838375 -410.60223 0 4000 -410.60223 -410.60223 -1.0853053 -0.72132134 -1.536592 -0.99800245 -410.60223 0 4100 -410.60223 -410.60223 0.28466365 0.70536739 0.53572279 -0.38709923 -410.60223 0 4200 -410.60223 -410.60223 -0.18769147 -0.28146138 -0.46503902 0.18342599 -410.60223 0 4300 -410.60223 -410.60223 -0.056039627 -0.092256228 -0.080830536 0.0049678832 -410.60223 0 4400 -410.60223 -410.60223 0.035028161 0.0041884599 0.048754675 0.052141348 -410.60223 0 4500 -410.60223 -410.60223 -0.0087321884 -0.038059682 -0.025084397 0.036947514 -410.60223 0 4502 -410.60223 -410.60223 0.091943647 0.065099718 0.1208545 0.08987672 -410.60223 0 Loop time of 1.96414 on 1 procs for 2322 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.471392106 -410.602230752 -410.602230752 Force two-norm initial, final = 12.2007 0.000140973 Force max component initial, final = 10.3272 0.000103633 Final line search alpha, max atom move = 1 0.000103633 Iterations, force evaluations = 2322 4642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5091 | 1.5091 | 1.5091 | 0.0 | 76.83 Neigh | 0.1738 | 0.1738 | 0.1738 | 0.0 | 8.85 Comm | 0.075596 | 0.075596 | 0.075596 | 0.0 | 3.85 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2052 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 473 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4502 -410.60195 -410.60195 0.95246883 -63.26864 63.190638 2.9354082 -410.60195 0 4600 -410.60195 -410.60195 0.41260805 0.67852805 0.22480634 0.33448975 -410.60195 0 4700 -410.60195 -410.60195 0.13549489 0.22300548 0.042184352 0.14129483 -410.60195 0 4800 -410.60195 -410.60195 0.0024739373 0.0058788034 -0.00062849599 0.0021715044 -410.60195 0 4900 -410.60195 -410.60195 -1.6859432e-08 9.5564666e-06 -1.2005333e-05 2.3982884e-06 -410.60195 0 4911 -410.60195 -410.60195 2.5714951e-05 2.3366935e-05 2.9278871e-05 2.4499046e-05 -410.60195 0 Loop time of 0.338871 on 1 procs for 409 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.601946331 -410.60194981 -410.60194981 Force two-norm initial, final = 0.0765555 4.2121e-08 Force max component initial, final = 0.0540986 2.50339e-08 Final line search alpha, max atom move = 1 2.50339e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28969 | 0.28969 | 0.28969 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083833 | 0.0083833 | 0.0083833 | 0.0 | 2.47 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.12 Other | | 0.04034 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 : 4911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4911 -410.60112 -410.60112 2.4896611 -64.086171 63.221952 8.333202 -410.60112 0 5000 -410.60112 -410.60112 0.42838765 1.0613084 -0.16316278 0.38701731 -410.60112 0 5100 -410.60112 -410.60112 0.076734251 0.20583504 0.025163838 -0.00079612163 -410.60112 0 5200 -410.60112 -410.60112 0.029682345 0.012748468 0.040981745 0.035316821 -410.60112 0 5300 -410.60112 -410.60112 0.0050056193 0.0044947534 0.0054542536 0.0050678509 -410.60112 0 5364 -410.60112 -410.60112 6.3333065e-07 1.4871662e-06 1.5357142e-07 2.5925431e-07 -410.60112 0 Loop time of 0.312764 on 1 procs for 453 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.601118782 -410.601122572 -410.601122572 Force two-norm initial, final = 0.077385 4.11434e-09 Force max component initial, final = 0.0547976 1.27169e-09 Final line search alpha, max atom move = 1 1.27169e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26969 | 0.26969 | 0.26969 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098224 | 0.0098224 | 0.0098224 | 0.0 | 3.14 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.13 Other | | 0.03276 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 : 5364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5364 -410.59977 -410.59977 4.0477566 -64.703619 63.277009 13.56988 -410.59977 0 5400 -410.59977 -410.59977 -0.44993148 -0.061485232 -0.62160741 -0.6667018 -410.59977 0 5500 -410.59977 -410.59977 -0.31895607 -0.26067937 -0.20427592 -0.49191292 -410.59977 0 5600 -410.59977 -410.59977 -0.13452513 -0.1209338 -0.33735209 0.054710479 -410.59977 0 5700 -410.59977 -410.59977 -0.079216549 -0.12756145 -0.072914314 -0.037173888 -410.59977 0 5800 -410.59977 -410.59977 -0.0020060608 -0.0015043441 0.00033274715 -0.0048465853 -410.59977 0 5900 -410.59977 -410.59977 1.3095238e-07 1.7901e-07 -2.5934743e-08 2.3978188e-07 -410.59977 0 6000 -410.59977 -410.59977 4.9687861e-08 3.8361352e-08 6.6765404e-08 4.3936827e-08 -410.59977 0 6023 -410.59977 -410.59977 -7.4049159e-09 -1.2077825e-08 5.1262708e-11 -1.0188185e-08 -410.59977 0 Loop time of 0.451755 on 1 procs for 659 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.599769031 -410.599773398 -410.599773398 Force two-norm initial, final = 0.0783836 1.99711e-11 Force max component initial, final = 0.0553257 1.03279e-11 Final line search alpha, max atom move = 1 1.03279e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36639 | 0.36639 | 0.36639 | 0.0 | 81.10 Neigh | 0.016749 | 0.016749 | 0.016749 | 0.0 | 3.71 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 2.92 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.12 Other | | 0.05477 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6023 -410.59792 -410.59792 5.5357542 -65.186029 63.239828 18.553464 -410.59792 0 6100 -410.59793 -410.59793 0.20710124 0.35336534 0.11939491 0.14854347 -410.59793 0 6200 -410.59793 -410.59793 0.075491083 -0.015597933 0.16624255 0.07582863 -410.59793 0 6300 -410.59793 -410.59793 0.1533397 0.12243689 0.046536276 0.29104594 -410.59793 0 6386 -410.59793 -410.59793 0.00041934999 0.0039372222 0.0019146189 -0.0045937912 -410.59793 0 Loop time of 0.453173 on 1 procs for 363 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.59792266 -410.597927826 -410.597927826 Force two-norm initial, final = 0.0794699 6.57601e-06 Force max component initial, final = 0.0557384 3.92797e-06 Final line search alpha, max atom move = 1 3.92797e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 88.78 Neigh | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.21 Comm | 0.0077059 | 0.0077059 | 0.0077059 | 0.0 | 1.70 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.08 Other | | 0.0418 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6386 -410.59561 -410.59561 6.9491839 -65.530652 63.111436 23.266767 -410.59561 0 6400 -410.59561 -410.59561 1.3829898 3.1173769 0.34695859 0.68463375 -410.59561 0 6500 -410.59561 -410.59561 0.69114797 0.28872076 0.80887344 0.97584971 -410.59561 0 6600 -410.59561 -410.59561 0.31493838 0.043997805 0.42598495 0.47483238 -410.59561 0 6700 -410.59561 -410.59561 0.18139752 0.0070465719 0.24181257 0.29533343 -410.59561 0 6800 -410.59561 -410.59561 -0.023880464 -0.021390286 -0.020101004 -0.030150101 -410.59561 0 6900 -410.59561 -410.59561 -2.3541428e-08 -1.000368e-06 2.3784805e-06 -1.4487367e-06 -410.59561 0 7000 -410.59561 -410.59561 2.7395969e-08 2.6047299e-08 2.2822192e-08 3.3318415e-08 -410.59561 0 7100 -410.59561 -410.59561 3.417575e-09 4.9696706e-09 2.0081062e-08 -1.4798007e-08 -410.59561 0 7159 -410.59561 -410.59561 -2.4458943e-09 -1.3632276e-08 3.3710546e-09 2.9235385e-09 -410.59561 0 Loop time of 0.951774 on 1 procs for 773 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.595606223 -410.595612367 -410.595612367 Force two-norm initial, final = 0.0805955 1.43167e-11 Force max component initial, final = 0.0560332 1.16573e-11 Final line search alpha, max atom move = 1 1.16573e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86107 | 0.86107 | 0.86107 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016105 | 0.016105 | 0.016105 | 0.0 | 1.69 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.07 Other | | 0.07377 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 : 7159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7159 -410.59285 -410.59285 8.2797592 -65.751565 62.883722 27.707121 -410.59285 0 7200 -410.59285 -410.59285 -1.7275433 -0.20678381 -3.1575271 -1.8183191 -410.59285 0 7300 -410.59285 -410.59285 -0.95829612 -1.7537559 -0.37321977 -0.74791267 -410.59285 0 7400 -410.59285 -410.59285 -0.38552926 -0.49644506 -0.15866356 -0.50147917 -410.59285 0 7500 -410.59285 -410.59285 -0.25511756 -0.13290541 -0.47098311 -0.16146417 -410.59285 0 7600 -410.59285 -410.59285 -0.00026844798 -0.00022618132 -0.00020472674 -0.00037443587 -410.59285 0 7700 -410.59285 -410.59285 -7.039558e-08 -8.4814456e-08 -5.5095698e-07 4.245847e-07 -410.59285 0 7785 -410.59285 -410.59285 -5.7008775e-09 -2.1831484e-09 6.5642386e-10 -1.5575908e-08 -410.59285 0 Loop time of 0.825376 on 1 procs for 626 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.592847095 -410.592854349 -410.592854349 Force two-norm initial, final = 0.081723 2.0845e-11 Force max component initial, final = 0.0562224 1.33184e-11 Final line search alpha, max atom move = 1 1.33184e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71168 | 0.71168 | 0.71168 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 3.19 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.07 Other | | 0.08662 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 : 7785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7785 -410.58967 -410.58967 9.5363658 -65.836953 62.571728 31.874322 -410.58967 0 7800 -410.58968 -410.58968 0.41327403 2.2454488 -1.1491405 0.14351384 -410.58968 0 7900 -410.58968 -410.58968 1.3477232 2.7200484 1.130524 0.19259737 -410.58968 0 8000 -410.58968 -410.58968 -0.12847286 -0.029646886 -0.19672832 -0.15904338 -410.58968 0 8100 -410.58968 -410.58968 -0.015163743 -0.13565825 0.072606001 0.017561021 -410.58968 0 8200 -410.58968 -410.58968 0.0043560737 0.0093050729 0.0022859518 0.0014771964 -410.58968 0 8300 -410.58968 -410.58968 7.5192346e-07 -5.8947219e-07 5.5220729e-06 -2.6768304e-06 -410.58968 0 8400 -410.58968 -410.58968 8.5540034e-08 1.4334835e-07 3.1993783e-07 -2.0666607e-07 -410.58968 0 8408 -410.58968 -410.58968 1.8031247e-08 -4.1446765e-08 -8.4416307e-08 1.7995681e-07 -410.58968 0 Loop time of 0.537244 on 1 procs for 623 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.589673263 -410.589681728 -410.589681728 Force two-norm initial, final = 0.0828179 2.17185e-10 Force max component initial, final = 0.0562958 1.53876e-10 Final line search alpha, max atom move = 1 1.53876e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44872 | 0.44872 | 0.44872 | 0.0 | 83.52 Neigh | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.24 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 4.89 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.11 Other | | 0.06027 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8408 -410.58611 -410.58611 10.710939 -65.794319 62.170525 35.756611 -410.58611 0 8500 -410.58612 -410.58612 -0.18750217 -0.29915884 -0.23571616 -0.027631517 -410.58612 0 8600 -410.58612 -410.58612 -0.22803392 -0.045556495 -0.38091382 -0.25763144 -410.58612 0 8700 -410.58612 -410.58612 -0.050835976 0.043648755 0.019767941 -0.21592462 -410.58612 0 8800 -410.58612 -410.58612 -0.07406727 -0.066482686 -0.085909008 -0.069810117 -410.58612 0 8900 -410.58612 -410.58612 -0.0021218474 -0.0029099434 -0.0043004983 0.00084489947 -410.58612 0 9000 -410.58612 -410.58612 -3.1357569e-05 -2.5368808e-05 2.7432586e-06 -7.1447157e-05 -410.58612 0 9100 -410.58612 -410.58612 -2.712195e-06 -3.0178026e-05 -8.5092067e-07 2.2892362e-05 -410.58612 0 9200 -410.58612 -410.58612 1.0650209e-08 -4.8364203e-11 1.4537525e-08 1.7461466e-08 -410.58612 0 9300 -410.58612 -410.58612 -4.4698208e-10 -4.3591078e-10 -5.1577988e-09 4.2527634e-09 -410.58612 0 9400 -410.58612 -410.58612 -3.6768155e-10 7.9933207e-10 -1.6935586e-10 -1.7330209e-09 -410.58612 0 9408 -410.58612 -410.58612 -1.1112e-09 -7.276865e-10 -1.8806453e-09 -7.2526829e-10 -410.58612 0 Loop time of 0.836161 on 1 procs for 1000 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.586113171 -410.586122906 -410.586122906 Force two-norm initial, final = 0.0838464 2.19773e-12 Force max component initial, final = 0.0562597 1.60805e-12 Final line search alpha, max atom move = 1 1.60805e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7294 | 0.7294 | 0.7294 | 0.0 | 87.23 Neigh | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.15 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 2.50 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.08354 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9408 -410.5822 -410.5822 11.799065 -65.627023 61.679902 39.344317 -410.5822 0 9500 -410.58221 -410.58221 0.59666089 1.819253 0.45998419 -0.48925449 -410.58221 0 9600 -410.58221 -410.58221 0.091935195 0.1444786 0.029743079 0.10158391 -410.58221 0 9645 -410.58221 -410.58221 -0.014688064 -0.040491082 0.0055538584 -0.0091269672 -410.58221 0 Loop time of 0.151877 on 1 procs for 237 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58219556 -410.582206585 -410.582206585 Force two-norm initial, final = 0.0847784 4.85794e-05 Force max component initial, final = 0.0561171 3.46259e-05 Final line search alpha, max atom move = 1 3.46259e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12865 | 0.12865 | 0.12865 | 0.0 | 84.71 Neigh | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.41 Comm | 0.0051842 | 0.0051842 | 0.0051842 | 0.0 | 3.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.14 Other | | 0.01717 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9645 -410.57795 -410.57795 12.792111 -65.377763 61.113383 42.640713 -410.57795 0 9700 -410.57796 -410.57796 1.7341426 3.7357618 -0.222798 1.689464 -410.57796 0 9800 -410.57796 -410.57796 0.013254373 0.30956204 -0.36775472 0.097955801 -410.57796 0 9900 -410.57796 -410.57796 0.0051237662 -0.010584634 -0.18561451 0.21157044 -410.57796 0 10000 -410.57796 -410.57796 0.31439049 0.321756 0.27637646 0.34503901 -410.57796 0 10087 -410.57796 -410.57796 -0.0047925243 -0.0046547324 -0.0041271529 -0.0055956875 -410.57796 0 Loop time of 0.287063 on 1 procs for 442 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577949278 -410.577961618 -410.577961618 Force two-norm initial, final = 0.0856205 7.24681e-06 Force max component initial, final = 0.0559044 4.7848e-06 Final line search alpha, max atom move = 1 4.7848e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24442 | 0.24442 | 0.24442 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009666 | 0.009666 | 0.009666 | 0.0 | 3.37 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.15 Other | | 0.03247 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 : 10087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10087 -410.5734 -410.5734 13.729572 -64.93198 60.452276 45.668421 -410.5734 0 10100 -410.57342 -410.57342 0.52565609 0.28909204 -4.0593495 5.3472258 -410.57342 0 10200 -410.57342 -410.57342 0.19715849 1.2332062 -0.22096677 -0.42076398 -410.57342 0 10300 -410.57342 -410.57342 -0.41514819 -0.66987886 -0.38826844 -0.18729728 -410.57342 0 10400 -410.57342 -410.57342 0.20546879 0.093698299 0.24367166 0.2790364 -410.57342 0 10500 -410.57342 -410.57342 -0.00018915645 -0.001314639 0.00012863378 0.00061853585 -410.57342 0 10600 -410.57342 -410.57342 2.0977228e-05 1.8828385e-05 1.4436222e-05 2.9667079e-05 -410.57342 0 10700 -410.57342 -410.57342 7.1152116e-09 -1.315567e-09 -1.4503841e-08 3.7165043e-08 -410.57342 0 10800 -410.57342 -410.57342 -1.2978246e-08 -1.5704327e-08 -9.7919034e-09 -1.3438507e-08 -410.57342 0 10860 -410.57342 -410.57342 2.970672e-09 7.7928136e-09 1.8120409e-09 -6.9283844e-10 -410.57342 0 Loop time of 0.487597 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573403272 -410.573416836 -410.573416836 Force two-norm initial, final = 0.0862882 7.04848e-12 Force max component initial, final = 0.0555238 6.66414e-12 Final line search alpha, max atom move = 1 6.66414e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41591 | 0.41591 | 0.41591 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016461 | 0.016461 | 0.016461 | 0.0 | 3.38 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.15 Other | | 0.05438 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 10860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10860 -410.56859 -410.56859 14.576106 -64.402989 59.725021 48.406286 -410.56859 0 10900 -410.5686 -410.5686 -0.0010922046 0.7541176 2.5764933 -3.3338876 -410.5686 0 11000 -410.5686 -410.5686 0.030831547 0.015158786 0.046618308 0.030717545 -410.5686 0 11046 -410.5686 -410.5686 0.00073059541 0.0005786048 0.00044377887 0.0011694026 -410.5686 0 Loop time of 0.126339 on 1 procs for 186 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568586186 -410.56860094 -410.56860094 Force two-norm initial, final = 0.0868312 1.59537e-06 Force max component initial, final = 0.055072 9.9996e-07 Final line search alpha, max atom move = 1 9.9996e-07 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10698 | 0.10698 | 0.10698 | 0.0 | 84.67 Neigh | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.50 Comm | 0.0042303 | 0.0042303 | 0.0042303 | 0.0 | 3.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.13 Other | | 0.01431 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11046 -410.56353 -410.56353 15.334077 -63.766923 58.917373 50.851781 -410.56353 0 11100 -410.56354 -410.56354 -0.19874996 0.036869211 -0.60072975 -0.032389329 -410.56354 0 11200 -410.56354 -410.56354 -0.21992099 -0.8011281 0.078470093 0.062895045 -410.56354 0 11300 -410.56354 -410.56354 -0.051113123 -0.00046880267 -0.08087017 -0.072000395 -410.56354 0 11400 -410.56354 -410.56354 -0.069982295 -0.085109064 -0.058830866 -0.066006954 -410.56354 0 11500 -410.56354 -410.56354 -0.012459693 -0.0076246063 -0.018244316 -0.011510156 -410.56354 0 11600 -410.56354 -410.56354 -5.3694089e-05 0.00014943938 0.00014376745 -0.00045428909 -410.56354 0 11700 -410.56354 -410.56354 -3.5992855e-05 -3.455224e-05 -2.5683696e-05 -4.7742628e-05 -410.56354 0 11740 -410.56354 -410.56354 -4.0645378e-06 -2.7264753e-06 -6.0807637e-06 -3.3863743e-06 -410.56354 0 Loop time of 0.663343 on 1 procs for 694 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.563526515 -410.563542374 -410.563542374 Force two-norm initial, final = 0.0872117 7.26711e-09 Force max component initial, final = 0.0545286 5.19965e-09 Final line search alpha, max atom move = 1 5.19965e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54249 | 0.54249 | 0.54249 | 0.0 | 81.78 Neigh | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 3.59 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.09558 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11740 -410.55825 -410.55825 16.010128 -63.024506 58.037927 53.016963 -410.55825 0 11800 -410.55827 -410.55827 -0.11028104 -0.096413302 1.0609176 -1.2953474 -410.55827 0 11900 -410.55827 -410.55827 -0.039546853 -0.040835204 -0.035203759 -0.042601595 -410.55827 0 12000 -410.55827 -410.55827 -0.0086957257 -0.013973059 -0.018007148 0.0058930304 -410.55827 0 12100 -410.55827 -410.55827 0.0049137539 0.0049775959 0.0050582855 0.0047053802 -410.55827 0 12200 -410.55827 -410.55827 1.3986903e-08 1.7183514e-08 1.1964502e-08 1.2812694e-08 -410.55827 0 12292 -410.55827 -410.55827 4.8778272e-09 5.9523254e-09 4.1156943e-09 4.5654618e-09 -410.55827 0 Loop time of 0.371153 on 1 procs for 552 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558252348 -410.558269212 -410.558269212 Force two-norm initial, final = 0.0874259 7.48965e-12 Force max component initial, final = 0.0538944 5.09038e-12 Final line search alpha, max atom move = 1 5.09038e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31141 | 0.31141 | 0.31141 | 0.0 | 83.90 Neigh | 0.0035424 | 0.0035424 | 0.0035424 | 0.0 | 0.95 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 3.47 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.15 Other | | 0.04267 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12292 -410.55279 -410.55279 16.607217 -62.178231 57.090899 54.908982 -410.55279 0 12300 -410.5528 -410.5528 2.2838968 6.0091021 -2.2298608 3.072449 -410.5528 0 12400 -410.55281 -410.55281 0.30751311 0.54397967 0.097631132 0.28092854 -410.55281 0 12500 -410.55281 -410.55281 0.20286917 0.56382284 -0.037929727 0.082714396 -410.55281 0 12600 -410.55281 -410.55281 0.020599119 0.023902966 0.015629925 0.022264466 -410.55281 0 12700 -410.55281 -410.55281 0.014371005 0.022101342 0.0079794508 0.013032222 -410.55281 0 12800 -410.55281 -410.55281 1.1166593e-05 2.534876e-05 2.1140899e-05 -1.298988e-05 -410.55281 0 12806 -410.55281 -410.55281 1.1432587e-05 2.558431e-06 -0.00020167407 0.0002334134 -410.55281 0 Loop time of 0.433369 on 1 procs for 514 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552791304 -410.552809059 -410.552809059 Force two-norm initial, final = 0.0874685 2.64616e-07 Force max component initial, final = 0.0531713 1.99599e-07 Final line search alpha, max atom move = 1 1.99599e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34571 | 0.34571 | 0.34571 | 0.0 | 79.77 Neigh | 0.0027745 | 0.0027745 | 0.0027745 | 0.0 | 0.64 Comm | 0.011484 | 0.011484 | 0.011484 | 0.0 | 2.65 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.07283 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12806 -410.54717 -410.54717 17.124747 -61.23316 56.078064 56.529337 -410.54717 0 12900 -410.54719 -410.54719 -1.253407 -0.11817802 -2.2252929 -1.41675 -410.54719 0 13000 -410.54719 -410.54719 -0.36033772 0.069782023 -0.75590887 -0.39488633 -410.54719 0 13100 -410.54719 -410.54719 -0.095242534 -0.20667122 -0.0014114156 -0.077644966 -410.54719 0 13200 -410.54719 -410.54719 -0.0028381779 -0.030870766 -0.018869973 0.041226205 -410.54719 0 13300 -410.54719 -410.54719 -0.00022270656 -0.00023840166 0.00034810208 -0.00077782009 -410.54719 0 13400 -410.54719 -410.54719 -1.8974024e-07 -2.2162478e-06 1.38832e-06 2.587071e-07 -410.54719 0 13500 -410.54719 -410.54719 -7.8460372e-09 -4.0338123e-08 4.0817634e-08 -2.4017622e-08 -410.54719 0 13600 -410.54719 -410.54719 -1.730714e-09 -1.2556484e-09 -1.5353089e-09 -2.4011845e-09 -410.54719 0 13700 -410.54719 -410.54719 -1.5871769e-09 -4.0323737e-09 1.0430591e-09 -1.7722162e-09 -410.54719 0 13760 -410.54719 -410.54719 -7.100376e-10 1.1534352e-09 8.2162537e-10 -4.1051733e-09 -410.54719 0 Loop time of 0.818902 on 1 procs for 954 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54717044 -410.547188958 -410.547188958 Force two-norm initial, final = 0.0873334 3.97562e-12 Force max component initial, final = 0.0523638 3.5105e-12 Final line search alpha, max atom move = 1 3.5105e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71196 | 0.71196 | 0.71196 | 0.0 | 86.94 Neigh | 0.00439 | 0.00439 | 0.00439 | 0.0 | 0.54 Comm | 0.0359 | 0.0359 | 0.0359 | 0.0 | 4.38 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.06566 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13760 -410.54142 -410.54142 17.562984 -60.193796 55.00221 57.880539 -410.54142 0 13800 -410.54143 -410.54143 3.6196767 4.5639844 4.0640803 2.2309655 -410.54143 0 13900 -410.54144 -410.54144 0.10547583 -0.68222103 0.46844484 0.53020368 -410.54144 0 14000 -410.54144 -410.54144 0.025091208 0.13054021 -0.061423044 0.0061564619 -410.54144 0 14100 -410.54144 -410.54144 0.018313948 0.034520338 0.006787941 0.013633566 -410.54144 0 14200 -410.54144 -410.54144 0.0002766874 0.0002025554 0.00034545624 0.00028205056 -410.54144 0 14300 -410.54144 -410.54144 -2.5765277e-09 -4.4707364e-09 1.6594736e-09 -4.9183204e-09 -410.54144 0 14400 -410.54144 -410.54144 -4.0863035e-09 -3.6337132e-09 -5.2799934e-09 -3.345204e-09 -410.54144 0 14409 -410.54144 -410.54144 1.6376807e-09 2.1929279e-09 -4.8059172e-10 3.200706e-09 -410.54144 0 Loop time of 0.648046 on 1 procs for 649 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.541416175 -410.54143532 -410.54143532 Force two-norm initial, final = 0.0870166 3.62957e-12 Force max component initial, final = 0.0514756 2.73709e-12 Final line search alpha, max atom move = 1 2.73709e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54595 | 0.54595 | 0.54595 | 0.0 | 84.24 Neigh | 0.003757 | 0.003757 | 0.003757 | 0.0 | 0.58 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 2.32 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.10 Other | | 0.08255 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14409 -410.53555 -410.53555 17.924242 -59.06439 53.866468 58.970648 -410.53555 0 14500 -410.53557 -410.53557 0.11224146 -1.6740014 -0.11854059 2.1292663 -410.53557 0 14600 -410.53557 -410.53557 0.00020784777 0.000859337 0.00050059465 -0.00073638835 -410.53557 0 14700 -410.53557 -410.53557 5.4405161e-05 0.00026811013 0.00012333793 -0.00022823257 -410.53557 0 14800 -410.53557 -410.53557 1.8874739e-06 1.0651717e-06 1.336986e-06 3.260264e-06 -410.53557 0 14900 -410.53557 -410.53557 7.5676974e-10 6.7687558e-09 -8.146593e-08 7.6967484e-08 -410.53557 0 15000 -410.53557 -410.53557 9.3988928e-10 6.7393105e-10 -1.7380912e-09 3.883828e-09 -410.53557 0 15052 -410.53557 -410.53557 1.836376e-09 1.9604928e-09 1.6060621e-09 1.9425732e-09 -410.53557 0 Loop time of 0.477927 on 1 procs for 643 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535554226 -410.535573856 -410.535573856 Force two-norm initial, final = 0.086518 3.0334e-12 Force max component initial, final = 0.0505105 1.67668e-12 Final line search alpha, max atom move = 1 1.67668e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39717 | 0.39717 | 0.39717 | 0.0 | 83.10 Neigh | 0.0034895 | 0.0034895 | 0.0034895 | 0.0 | 0.73 Comm | 0.014393 | 0.014393 | 0.014393 | 0.0 | 3.01 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.06217 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15052 -410.52961 -410.52961 18.212179 -57.849132 52.675551 59.810118 -410.52961 0 15100 -410.52963 -410.52963 -1.3121825 1.1893857 2.3159044 -7.4418375 -410.52963 0 15200 -410.52963 -410.52963 -0.12894665 -0.41846003 0.11317148 -0.081551395 -410.52963 0 15300 -410.52963 -410.52963 -0.073309825 0.094608815 -0.1379645 -0.17657379 -410.52963 0 15368 -410.52963 -410.52963 -0.039654753 -0.01158945 0.00078652826 -0.10816134 -410.52963 0 Loop time of 0.412189 on 1 procs for 316 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529609546 -410.529629517 -410.529629517 Force two-norm initial, final = 0.085841 0.000103731 Force max component initial, final = 0.0511489 9.24967e-05 Final line search alpha, max atom move = 1 9.24967e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34945 | 0.34945 | 0.34945 | 0.0 | 84.78 Neigh | 0.0034459 | 0.0034459 | 0.0034459 | 0.0 | 0.84 Comm | 0.0073154 | 0.0073154 | 0.0073154 | 0.0 | 1.77 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.08 Other | | 0.05159 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15368 -410.52361 -410.52361 18.387898 -56.563844 51.432426 60.295111 -410.52361 0 15400 -410.52363 -410.52363 -3.2408945 -1.8355599 -4.0447009 -3.8424228 -410.52363 0 15500 -410.52363 -410.52363 -0.10639372 -0.12534915 -0.2116618 0.017829792 -410.52363 0 15600 -410.52363 -410.52363 0.0037329609 0.0020603303 0.0032081598 0.0059303926 -410.52363 0 15700 -410.52363 -410.52363 -0.0012095987 -0.0024005824 0.0020329633 -0.003261177 -410.52363 0 15800 -410.52363 -410.52363 3.5553339e-08 1.2719804e-07 2.6699748e-08 -4.7237774e-08 -410.52363 0 15900 -410.52363 -410.52363 1.0649127e-09 2.3210752e-09 5.0165147e-10 3.7201138e-10 -410.52363 0 15936 -410.52363 -410.52363 2.3963348e-09 6.9583573e-10 4.2457574e-09 2.2474112e-09 -410.52363 0 Loop time of 0.813067 on 1 procs for 568 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523606302 -410.523626451 -410.523626451 Force two-norm initial, final = 0.0849331 4.23443e-12 Force max component initial, final = 0.0515643 3.6309e-12 Final line search alpha, max atom move = 1 3.6309e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65125 | 0.65125 | 0.65125 | 0.0 | 80.10 Neigh | 0.002857 | 0.002857 | 0.002857 | 0.0 | 0.35 Comm | 0.026465 | 0.026465 | 0.026465 | 0.0 | 3.26 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.07 Other | | 0.1318 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15936 -410.51757 -410.51757 18.572049 -55.178758 50.137848 60.757057 -410.51757 0 16000 -410.51759 -410.51759 -0.89252884 0.062102791 -1.3023157 -1.4373737 -410.51759 0 16100 -410.51759 -410.51759 0.29526812 0.33212392 0.43406366 0.11961678 -410.51759 0 16200 -410.51759 -410.51759 0.024088459 0.046124957 -0.027358784 0.053499202 -410.51759 0 16213 -410.51759 -410.51759 0.018930337 0.025411702 -0.0034092055 0.034788514 -410.51759 0 Loop time of 0.299476 on 1 procs for 277 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517567732 -410.517587957 -410.517587957 Force two-norm initial, final = 0.0839532 5.52076e-05 Force max component initial, final = 0.0519601 2.9751e-05 Final line search alpha, max atom move = 1 2.9751e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21899 | 0.21899 | 0.21899 | 0.0 | 73.12 Neigh | 0.003495 | 0.003495 | 0.003495 | 0.0 | 1.17 Comm | 0.0066624 | 0.0066624 | 0.0066624 | 0.0 | 2.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.09 Other | | 0.07001 | | | 23.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16213 -410.51152 -410.51152 18.667347 -53.7067 48.793618 60.915124 -410.51152 0 16300 -410.51154 -410.51154 1.1511354 0.48150369 2.3745785 0.59732414 -410.51154 0 16400 -410.51154 -410.51154 0.56695205 1.0181715 1.0009543 -0.31826972 -410.51154 0 16500 -410.51154 -410.51154 0.54111149 0.66046499 0.63711298 0.3257565 -410.51154 0 16600 -410.51154 -410.51154 0.30723376 0.31326319 0.2715035 0.33693458 -410.51154 0 16700 -410.51154 -410.51154 0.0087929647 0.011100294 0.007887593 0.007391007 -410.51154 0 16800 -410.51154 -410.51154 0.0020402691 0.0040994119 0.0033816785 -0.0013602831 -410.51154 0 16900 -410.51154 -410.51154 1.5480428e-05 0.00014535911 -5.3321102e-05 -4.5596719e-05 -410.51154 0 17000 -410.51154 -410.51154 -4.9771704e-09 -8.957078e-09 9.6640746e-09 -1.5638508e-08 -410.51154 0 17055 -410.51154 -410.51154 3.0429371e-08 6.3113753e-08 -1.097424e-08 3.9148601e-08 -410.51154 0 Loop time of 0.684806 on 1 procs for 842 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.511516328 -410.511536464 -410.511536464 Force two-norm initial, final = 0.0827518 6.44297e-11 Force max component initial, final = 0.052096 5.39796e-11 Final line search alpha, max atom move = 1 5.39796e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58182 | 0.58182 | 0.58182 | 0.0 | 84.96 Neigh | 0.0026729 | 0.0026729 | 0.0026729 | 0.0 | 0.39 Comm | 0.034986 | 0.034986 | 0.034986 | 0.0 | 5.11 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.12 Other | | 0.06435 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17055 -410.50547 -410.50547 18.659446 -52.21679 47.412735 60.782394 -410.50547 0 17100 -410.50549 -410.50549 -0.8128201 -1.7731713 -1.5182361 0.85294704 -410.50549 0 17200 -410.50549 -410.50549 0.73702461 0.38141077 0.7946774 1.0349857 -410.50549 0 17300 -410.50549 -410.50549 0.14709251 -0.21611558 0.14116666 0.51622645 -410.50549 0 17400 -410.50549 -410.50549 0.00095285523 -0.047548939 0.033257109 0.017150396 -410.50549 0 17500 -410.50549 -410.50549 9.4086871e-05 -0.002245405 -0.0032394313 0.005767097 -410.50549 0 17600 -410.50549 -410.50549 -1.3923351e-05 4.5876222e-06 -2.3154422e-05 -2.3203255e-05 -410.50549 0 17700 -410.50549 -410.50549 2.5006516e-07 6.06587e-07 7.1269562e-07 -5.6908715e-07 -410.50549 0 17702 -410.50549 -410.50549 -1.317789e-07 -8.2785964e-08 -1.609425e-07 -1.5160822e-07 -410.50549 0 Loop time of 0.427931 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.505473577 -410.505493502 -410.505493502 Force two-norm initial, final = 0.0813771 2.83456e-10 Force max component initial, final = 0.0519832 1.37642e-10 Final line search alpha, max atom move = 1 1.37642e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36001 | 0.36001 | 0.36001 | 0.0 | 84.13 Neigh | 0.0048227 | 0.0048227 | 0.0048227 | 0.0 | 1.13 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 3.42 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.13 Other | | 0.04774 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17702 -410.49946 -410.49946 18.607347 -50.636792 45.987699 60.471134 -410.49946 0 17800 -410.49948 -410.49948 -0.076695943 -0.19928892 0.14351765 -0.17431655 -410.49948 0 17900 -410.49948 -410.49948 -0.00040263071 -0.0071296456 0.0089296359 -0.0030078824 -410.49948 0 18000 -410.49948 -410.49948 8.5821248e-05 -0.0004946688 0.00080833573 -5.6203188e-05 -410.49948 0 18100 -410.49948 -410.49948 6.6095601e-06 8.2059281e-06 4.9136345e-06 6.7091177e-06 -410.49948 0 18158 -410.49948 -410.49948 1.5292664e-09 4.854018e-09 5.3984466e-10 -8.0606331e-10 -410.49948 0 Loop time of 0.428265 on 1 procs for 456 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499460106 -410.499479689 -410.499479689 Force two-norm initial, final = 0.0798428 6.36849e-12 Force max component initial, final = 0.0517178 4.15162e-12 Final line search alpha, max atom move = 1 4.15162e-12 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37778 | 0.37778 | 0.37778 | 0.0 | 88.21 Neigh | 0.0031803 | 0.0031803 | 0.0031803 | 0.0 | 0.74 Comm | 0.010827 | 0.010827 | 0.010827 | 0.0 | 2.53 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.03596 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18158 -410.4935 -410.4935 18.494406 -48.995993 44.52455 59.954661 -410.4935 0 18200 -410.49351 -410.49351 0.023981661 -0.72528516 2.5547981 -1.7575679 -410.49351 0 18300 -410.49351 -410.49351 0.17212714 0.33471649 0.20989249 -0.028227561 -410.49351 0 18400 -410.49351 -410.49351 0.075668142 0.3966158 -0.066852108 -0.10275927 -410.49351 0 18500 -410.49351 -410.49351 0.13046468 0.1076739 0.051798891 0.23192125 -410.49351 0 18600 -410.49351 -410.49351 0.0014540237 0.0033001616 -0.000413332 0.0014752414 -410.49351 0 18700 -410.49351 -410.49351 1.7412458e-06 1.4614928e-06 1.8241862e-06 1.9380584e-06 -410.49351 0 18725 -410.49351 -410.49351 -2.5224296e-07 -2.9703095e-07 -2.8712392e-07 -1.7257403e-07 -410.49351 0 Loop time of 0.399566 on 1 procs for 567 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493495593 -410.493514717 -410.493514717 Force two-norm initial, final = 0.0781508 4.69307e-10 Force max component initial, final = 0.0512768 2.54052e-10 Final line search alpha, max atom move = 1 2.54052e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33938 | 0.33938 | 0.33938 | 0.0 | 84.94 Neigh | 0.0039599 | 0.0039599 | 0.0039599 | 0.0 | 0.99 Comm | 0.012976 | 0.012976 | 0.012976 | 0.0 | 3.25 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.13 Other | | 0.04262 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18725 -410.4876 -410.4876 18.32392 -47.298141 43.026422 59.243479 -410.4876 0 18800 -410.48762 -410.48762 -2.151073 -3.0231516 0.71135267 -4.14142 -410.48762 0 18900 -410.48762 -410.48762 -0.84941289 0.33934371 -1.675042 -1.2125404 -410.48762 0 19000 -410.48762 -410.48762 -0.51674325 -1.119978 -0.2716968 -0.15855496 -410.48762 0 19100 -410.48762 -410.48762 -0.0037259193 -0.00043843629 -0.0017359444 -0.0090033772 -410.48762 0 19200 -410.48762 -410.48762 -0.0022352183 -0.0026196697 -0.0017084757 -0.0023775095 -410.48762 0 19300 -410.48762 -410.48762 -2.0462805e-05 -3.5828114e-05 -1.9837242e-05 -5.7230597e-06 -410.48762 0 19400 -410.48762 -410.48762 -6.9765963e-09 5.1068865e-08 -6.2908704e-08 -9.0899491e-09 -410.48762 0 19500 -410.48762 -410.48762 1.4389884e-09 -5.4292468e-09 2.4029105e-09 7.3433016e-09 -410.48762 0 19600 -410.48762 -410.48762 -4.0484717e-09 -4.0937448e-09 -6.3467843e-09 -1.704886e-09 -410.48762 0 19700 -410.48762 -410.48762 -3.1024387e-09 -4.1416601e-09 1.9738962e-09 -7.1395522e-09 -410.48762 0 19718 -410.48762 -410.48762 -3.8081382e-10 -1.5826883e-09 -3.3360574e-11 4.7360738e-10 -410.48762 0 Loop time of 1.17947 on 1 procs for 993 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487598794 -410.487617352 -410.487617352 Force two-norm initial, final = 0.076308 1.74609e-12 Force max component initial, final = 0.0506692 1.3537e-12 Final line search alpha, max atom move = 1 1.3537e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99536 | 0.99536 | 0.99536 | 0.0 | 84.39 Neigh | 0.0035081 | 0.0035081 | 0.0035081 | 0.0 | 0.30 Comm | 0.038912 | 0.038912 | 0.038912 | 0.0 | 3.30 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.08 Other | | 0.1405 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19718 -410.48179 -410.48179 18.098264 -45.547 41.495795 58.345998 -410.48179 0 19800 -410.48181 -410.48181 0.079448286 0.19874885 0.17518997 -0.13559396 -410.48181 0 19900 -410.48181 -410.48181 0.0052890453 0.0044133082 0.0067536747 0.0047001528 -410.48181 0 20000 -410.48181 -410.48181 0.00083392141 0.001264571 0.00075194137 0.00048525185 -410.48181 0 20100 -410.48181 -410.48181 8.2898423e-08 2.0134309e-07 4.7682174e-08 -3.2999903e-10 -410.48181 0 20200 -410.48181 -410.48181 -6.995288e-08 -3.8618981e-08 -1.2997983e-07 -4.1259829e-08 -410.48181 0 20300 -410.48181 -410.48181 8.0529546e-10 5.5169126e-10 1.4028285e-09 4.6136664e-10 -410.48181 0 20358 -410.48181 -410.48181 -3.4944016e-10 -1.1765119e-09 -1.4414052e-09 1.5695966e-09 -410.48181 0 Loop time of 0.468207 on 1 procs for 640 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.481787535 -410.481805429 -410.481805429 Force two-norm initial, final = 0.0743203 2.54961e-12 Force max component initial, final = 0.0499023 1.34243e-12 Final line search alpha, max atom move = 1 1.34243e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39807 | 0.39807 | 0.39807 | 0.0 | 85.02 Neigh | 0.0025349 | 0.0025349 | 0.0025349 | 0.0 | 0.54 Comm | 0.028448 | 0.028448 | 0.028448 | 0.0 | 6.08 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.11 Other | | 0.03854 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20358 -410.47608 -410.47608 17.819549 -43.746067 39.934752 57.269963 -410.47608 0 20400 -410.4761 -410.4761 -0.15939374 -0.061339451 -0.030142004 -0.38669975 -410.4761 0 20500 -410.4761 -410.4761 0.088034419 -0.017061576 0.19277063 0.088394199 -410.4761 0 20600 -410.4761 -410.4761 0.0043952434 0.0081493323 -0.00029793595 0.0053343338 -410.4761 0 20700 -410.4761 -410.4761 0.00038551636 -0.00078369696 -0.0010649415 0.0030051875 -410.4761 0 20766 -410.4761 -410.4761 2.1040013e-06 7.0450755e-05 -6.8584542e-05 4.4457913e-06 -410.4761 0 Loop time of 0.265144 on 1 procs for 408 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476078718 -410.476095861 -410.476095861 Force two-norm initial, final = 0.072193 1.03078e-07 Force max component initial, final = 0.0489827 6.02592e-08 Final line search alpha, max atom move = 1 6.02592e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22289 | 0.22289 | 0.22289 | 0.0 | 84.06 Neigh | 0.0041142 | 0.0041142 | 0.0041142 | 0.0 | 1.55 Comm | 0.0089765 | 0.0089765 | 0.0089765 | 0.0 | 3.39 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.13 Other | | 0.02874 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20766 -410.47049 -410.47049 17.490211 -41.898695 38.345523 56.023805 -410.47049 0 20800 -410.4705 -410.4705 -0.14571871 0.40695343 0.48292533 -1.3270349 -410.4705 0 20900 -410.4705 -410.4705 -0.10635755 -0.27585561 0.021610175 -0.064827223 -410.4705 0 21000 -410.4705 -410.4705 -0.035125006 0.016967179 -0.10131549 -0.021026708 -410.4705 0 21100 -410.4705 -410.4705 -0.022438777 -0.019394653 -0.0056293841 -0.042292295 -410.4705 0 21174 -410.4705 -410.4705 -2.8485743e-05 -2.3005992e-05 8.4118105e-05 -0.00014656934 -410.4705 0 Loop time of 0.250496 on 1 procs for 408 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.470488324 -410.470504642 -410.470504642 Force two-norm initial, final = 0.0699324 1.64571e-07 Force max component initial, final = 0.0479175 1.2536e-07 Final line search alpha, max atom move = 1 1.2536e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21128 | 0.21128 | 0.21128 | 0.0 | 84.35 Neigh | 0.0032077 | 0.0032077 | 0.0032077 | 0.0 | 1.28 Comm | 0.0084083 | 0.0084083 | 0.0084083 | 0.0 | 3.36 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.14 Other | | 0.02717 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21174 -410.46503 -410.46503 17.113046 -40.008378 36.730708 54.616807 -410.46503 0 21200 -410.46505 -410.46505 0.99906497 -1.0941504 3.4222413 0.66910401 -410.46505 0 21300 -410.46505 -410.46505 0.40466789 0.70472423 0.10298034 0.40629909 -410.46505 0 21400 -410.46505 -410.46505 0.60819737 0.93483882 1.1807679 -0.29101466 -410.46505 0 21500 -410.46505 -410.46505 0.20984109 0.17085076 0.30715708 0.15151543 -410.46505 0 21600 -410.46505 -410.46505 0.019091834 0.058325149 -0.013157538 0.012107892 -410.46505 0 21700 -410.46505 -410.46505 -7.0722945e-05 -4.8100924e-05 -9.5414345e-05 -6.8653565e-05 -410.46505 0 21800 -410.46505 -410.46505 -3.4805849e-08 -1.8955053e-08 -1.0020807e-07 1.4745573e-08 -410.46505 0 21874 -410.46505 -410.46505 1.2928229e-09 -4.9789109e-10 1.6010428e-09 2.7753171e-09 -410.46505 0 Loop time of 0.784595 on 1 procs for 700 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465031432 -410.465046861 -410.465046861 Force two-norm initial, final = 0.0675455 4.6756e-12 Force max component initial, final = 0.0467147 2.37375e-12 Final line search alpha, max atom move = 1 2.37375e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68522 | 0.68522 | 0.68522 | 0.0 | 87.33 Neigh | 0.0039082 | 0.0039082 | 0.0039082 | 0.0 | 0.50 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 1.94 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.07947 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21874 -410.45972 -410.45972 16.690778 -38.077874 35.092005 53.058204 -410.45972 0 21900 -410.45974 -410.45974 -0.46263759 -3.4404518 3.6983521 -1.6458131 -410.45974 0 22000 -410.45974 -410.45974 -0.058484248 -0.090482448 -0.091970307 0.0070000112 -410.45974 0 22100 -410.45974 -410.45974 -0.012077522 0.011894168 0.001707877 -0.049834612 -410.45974 0 22200 -410.45974 -410.45974 -0.0011477815 -0.00048576416 -0.00090569922 -0.0020518811 -410.45974 0 22300 -410.45974 -410.45974 -4.2322146e-09 3.6869979e-09 4.5669622e-09 -2.0950604e-08 -410.45974 0 22400 -410.45974 -410.45974 -2.0291724e-09 -4.3101711e-09 -1.2035452e-09 -5.738009e-10 -410.45974 0 22498 -410.45974 -410.45974 4.9810252e-09 3.6074392e-09 4.9322086e-09 6.4034277e-09 -410.45974 0 Loop time of 0.410972 on 1 procs for 624 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459722224 -410.459736712 -410.459736712 Force two-norm initial, final = 0.0650389 7.6731e-12 Force max component initial, final = 0.0453822 5.47697e-12 Final line search alpha, max atom move = 1 5.47697e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34934 | 0.34934 | 0.34934 | 0.0 | 85.00 Neigh | 0.0019112 | 0.0019112 | 0.0019112 | 0.0 | 0.47 Comm | 0.013693 | 0.013693 | 0.013693 | 0.0 | 3.33 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.14 Other | | 0.04534 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22498 -410.45457 -410.45457 16.225831 -36.110399 33.4317 51.356193 -410.45457 0 22500 -410.45458 -410.45458 0.18789085 5.373904 3.4492505 -8.2594819 -410.45458 0 22600 -410.45459 -410.45459 0.0037168667 -0.18215044 -0.0257813 0.21908234 -410.45459 0 22700 -410.45459 -410.45459 0.0056055892 0.0063674734 0.0060507858 0.0043985084 -410.45459 0 22800 -410.45459 -410.45459 -7.1844145e-06 3.253704e-06 3.6178309e-05 -6.0985256e-05 -410.45459 0 22900 -410.45459 -410.45459 9.099284e-08 -2.4484654e-06 2.9774571e-06 -2.5601309e-07 -410.45459 0 23000 -410.45459 -410.45459 -5.7351521e-09 -1.0154456e-08 -3.8820454e-09 -3.1689548e-09 -410.45459 0 23034 -410.45459 -410.45459 -3.2613394e-09 -4.7446627e-09 -4.8242123e-09 -2.1514324e-10 -410.45459 0 Loop time of 0.605506 on 1 procs for 536 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454574003 -410.45458751 -410.45458751 Force two-norm initial, final = 0.0624193 6.14784e-12 Force max component initial, final = 0.043927 4.12633e-12 Final line search alpha, max atom move = 1 4.12633e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49503 | 0.49503 | 0.49503 | 0.0 | 81.75 Neigh | 0.0036166 | 0.0036166 | 0.0036166 | 0.0 | 0.60 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 1.81 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.08 Other | | 0.09531 | | | 15.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23034 -410.4496 -410.4496 15.72073 -34.10878 31.751659 49.519311 -410.4496 0 23100 -410.44961 -410.44961 0.5285795 1.6389224 0.94536921 -0.99855309 -410.44961 0 23200 -410.44961 -410.44961 0.0012397127 -0.0017044471 -0.066393003 0.071816588 -410.44961 0 23300 -410.44961 -410.44961 -0.020395997 0.010751893 -0.030311082 -0.041628801 -410.44961 0 23400 -410.44961 -410.44961 0.00025268671 0.00067546472 -0.0015401796 0.001622775 -410.44961 0 23450 -410.44961 -410.44961 -2.4971779e-05 -8.9062056e-05 3.76276e-05 -2.348088e-05 -410.44961 0 Loop time of 0.26522 on 1 procs for 416 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449599212 -410.449611709 -410.449611709 Force two-norm initial, final = 0.0596934 1.68981e-07 Force max component initial, final = 0.0423564 7.61823e-08 Final line search alpha, max atom move = 1 7.61823e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2243 | 0.2243 | 0.2243 | 0.0 | 84.57 Neigh | 0.0032842 | 0.0032842 | 0.0032842 | 0.0 | 1.24 Comm | 0.0088403 | 0.0088403 | 0.0088403 | 0.0 | 3.33 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.14 Other | | 0.02836 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23450 -410.44481 -410.44481 15.178105 -32.075774 30.0538 47.556288 -410.44481 0 23500 -410.44482 -410.44482 -1.3609943 -1.5219588 -2.399908 -0.1611162 -410.44482 0 23600 -410.44482 -410.44482 -0.34830164 -0.090173561 -1.232398 0.27766662 -410.44482 0 23700 -410.44482 -410.44482 -0.32816435 0.041927917 -0.61411763 -0.41230333 -410.44482 0 23800 -410.44482 -410.44482 -0.16692627 -0.052333307 -0.20492572 -0.24351977 -410.44482 0 23846 -410.44482 -410.44482 -0.00020371263 -0.002056986 0.0054374708 -0.0039916227 -410.44482 0 Loop time of 0.266908 on 1 procs for 396 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444809446 -410.444820917 -410.444820917 Force two-norm initial, final = 0.0568682 6.3354e-06 Force max component initial, final = 0.0406778 4.65099e-06 Final line search alpha, max atom move = 1 4.65099e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22762 | 0.22762 | 0.22762 | 0.0 | 85.28 Neigh | 0.003161 | 0.003161 | 0.003161 | 0.0 | 1.18 Comm | 0.0084405 | 0.0084405 | 0.0084405 | 0.0 | 3.16 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.13 Other | | 0.02728 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23846 -410.44022 -410.44022 14.600419 -30.015736 28.345157 45.471835 -410.44022 0 23900 -410.44023 -410.44023 2.349071 0.69798647 1.7744194 4.5748072 -410.44023 0 24000 -410.44023 -410.44023 0.095271257 0.14043639 0.10379802 0.041579368 -410.44023 0 24100 -410.44023 -410.44023 0.10729258 0.050070865 -0.0080792839 0.27988617 -410.44023 0 24175 -410.44023 -410.44023 -0.033417733 -0.041339803 -0.0010643764 -0.057849021 -410.44023 0 Loop time of 0.250957 on 1 procs for 329 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440215477 -410.440225915 -410.440225915 Force two-norm initial, final = 0.0539509 6.31967e-05 Force max component initial, final = 0.0388953 4.94819e-05 Final line search alpha, max atom move = 1 4.94819e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22174 | 0.22174 | 0.22174 | 0.0 | 88.36 Neigh | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.54 Comm | 0.0065484 | 0.0065484 | 0.0065484 | 0.0 | 2.61 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.11 Other | | 0.021 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24175 -410.43583 -410.43583 13.957169 -27.966492 26.60999 43.228008 -410.43583 0 24200 -410.43584 -410.43584 -0.091607039 0.069896184 0.1074377 -0.452155 -410.43584 0 24300 -410.43584 -410.43584 -0.032028726 -0.3724144 -0.10258013 0.37890835 -410.43584 0 24400 -410.43584 -410.43584 -0.085856079 -0.24069413 -0.14691307 0.13003896 -410.43584 0 24500 -410.43584 -410.43584 0.057640984 0.054047849 0.062013895 0.056861209 -410.43584 0 24600 -410.43584 -410.43584 -9.8529696e-05 -8.369866e-05 -9.948063e-05 -0.0001124098 -410.43584 0 24636 -410.43584 -410.43584 7.0662725e-06 4.1415426e-06 8.444839e-06 8.612436e-06 -410.43584 0 Loop time of 0.586822 on 1 procs for 461 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435827276 -410.435836676 -410.435836676 Force two-norm initial, final = 0.0509276 1.18541e-08 Force max component initial, final = 0.0369764 7.36684e-09 Final line search alpha, max atom move = 1 7.36684e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50955 | 0.50955 | 0.50955 | 0.0 | 86.83 Neigh | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.26 Comm | 0.010059 | 0.010059 | 0.010059 | 0.0 | 1.71 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.06516 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24636 -410.43165 -410.43165 13.350517 -25.812742 24.869498 40.994793 -410.43165 0 24700 -410.43166 -410.43166 -1.2248328 -2.0963013 -0.25375838 -1.3244388 -410.43166 0 24800 -410.43166 -410.43166 -0.26301694 -0.063415032 -0.35283355 -0.37280224 -410.43166 0 24900 -410.43166 -410.43166 -0.17070148 -0.31391304 -0.070875706 -0.12731568 -410.43166 0 25000 -410.43166 -410.43166 -0.016379851 -0.0099776792 -0.014646701 -0.024515171 -410.43166 0 25100 -410.43166 -410.43166 -4.9892839e-07 4.2575776e-06 -4.5369984e-06 -1.2173644e-06 -410.43166 0 25141 -410.43166 -410.43166 3.108819e-08 3.7333152e-08 1.7054206e-08 3.8877212e-08 -410.43166 0 Loop time of 0.346107 on 1 procs for 505 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.43165398 -410.431662381 -410.431662381 Force two-norm initial, final = 0.0478646 4.92159e-11 Force max component initial, final = 0.0350665 3.32549e-11 Final line search alpha, max atom move = 1 3.32549e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28488 | 0.28488 | 0.28488 | 0.0 | 82.31 Neigh | 0.010393 | 0.010393 | 0.010393 | 0.0 | 3.00 Comm | 0.010855 | 0.010855 | 0.010855 | 0.0 | 3.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.14 Other | | 0.03939 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25141 -410.4277 -410.4277 6.183792 -38.234251 21.807102 34.978525 -410.4277 0 25200 -410.42771 -410.42771 0.7595478 0.85992695 0.63021247 0.78850398 -410.42771 0 25300 -410.42771 -410.42771 -0.053275723 -0.096448483 0.10824869 -0.17162738 -410.42771 0 25399 -410.42771 -410.42771 0.069392582 0.11685277 0.047790637 0.043534334 -410.42771 0 Loop time of 0.248711 on 1 procs for 258 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427700464 -410.427707055 -410.427707055 Force two-norm initial, final = 0.0490228 0.000123431 Force max component initial, final = 0.0327055 9.9959e-05 Final line search alpha, max atom move = 1 9.9959e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20668 | 0.20668 | 0.20668 | 0.0 | 83.10 Neigh | 0.002471 | 0.002471 | 0.002471 | 0.0 | 0.99 Comm | 0.0055692 | 0.0055692 | 0.0055692 | 0.0 | 2.24 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.01 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.09 Other | | 0.03374 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25399 -410.42408 -410.42408 62.414875 91.463191 31.542738 64.238697 -410.42408 0 25400 -410.42408 -410.42408 -12.108351 7.3536599 -32.834722 -10.843992 -410.42408 0 25500 -410.42411 -410.42411 -0.25725289 -0.75583061 0.51366556 -0.52959364 -410.42411 0 25600 -410.42411 -410.42411 -0.27774376 -0.67171091 -0.11506793 -0.046452437 -410.42411 0 25700 -410.42411 -410.42411 -0.0075223505 -0.010454777 0.0013637024 -0.013475977 -410.42411 0 25800 -410.42411 -410.42411 2.3499195e-05 7.0751105e-05 0.00034787517 -0.00034812869 -410.42411 0 25900 -410.42411 -410.42411 -7.6429876e-07 -3.9051456e-05 4.2792691e-05 -6.034131e-06 -410.42411 0 26000 -410.42411 -410.42411 -1.1159575e-08 2.710978e-08 -1.5955381e-08 -4.4633123e-08 -410.42411 0 26007 -410.42411 -410.42411 -1.3870329e-08 -2.389588e-08 -3.6720682e-09 -1.4043038e-08 -410.42411 0 Loop time of 0.617459 on 1 procs for 608 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424080292 -410.424105253 -410.424105253 Force two-norm initial, final = 0.101098 2.55157e-11 Force max component initial, final = 0.0782379 2.04405e-11 Final line search alpha, max atom move = 1 2.04405e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52906 | 0.52906 | 0.52906 | 0.0 | 85.68 Neigh | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.11 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 3.87 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.06305 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26007 -410.42091 -410.42091 10.239113 -21.658833 19.438642 32.937529 -410.42091 0 26100 -410.42091 -410.42091 -0.33998814 0.12147062 -0.47468389 -0.66675116 -410.42091 0 26200 -410.42091 -410.42091 0.0040709725 0.17524635 0.032430909 -0.19546434 -410.42091 0 26300 -410.42091 -410.42091 0.0080478515 0.0015987392 0.013927193 0.0086176222 -410.42091 0 26400 -410.42091 -410.42091 -0.0031831355 -0.0057206665 0.0023484371 -0.006177177 -410.42091 0 26500 -410.42091 -410.42091 1.9946931e-08 -1.0241778e-07 -1.3442228e-08 1.757008e-07 -410.42091 0 26537 -410.42091 -410.42091 -1.1984931e-09 -4.2008128e-10 -2.7343447e-09 -4.4105331e-10 -410.42091 0 Loop time of 0.515084 on 1 procs for 530 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420906457 -410.420911842 -410.420911842 Force two-norm initial, final = 0.0386038 1.16967e-11 Force max component initial, final = 0.0281762 2.47155e-12 Final line search alpha, max atom move = 1 2.47155e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43938 | 0.43938 | 0.43938 | 0.0 | 85.30 Neigh | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.37 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 2.54 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.06003 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26537 -410.41795 -410.41795 10.276881 -17.75211 17.819053 30.763699 -410.41795 0 26600 -410.41796 -410.41796 -0.74907435 -0.48226653 -1.0601485 -0.70480798 -410.41796 0 26700 -410.41796 -410.41796 -0.19977911 -0.55133771 -0.16814867 0.12014904 -410.41796 0 26800 -410.41796 -410.41796 -0.15792066 -0.046803353 -0.19884386 -0.22811478 -410.41796 0 26900 -410.41796 -410.41796 -0.043364621 -0.034973532 -0.042948859 -0.052171474 -410.41796 0 27000 -410.41796 -410.41796 3.461422e-05 0.00013141022 0.00010489959 -0.00013246715 -410.41796 0 27100 -410.41796 -410.41796 -6.4610048e-07 2.2576357e-06 3.1488982e-06 -7.3448353e-06 -410.41796 0 27200 -410.41796 -410.41796 -1.1699034e-09 -3.2576909e-09 -1.8419221e-09 1.5899029e-09 -410.41796 0 27220 -410.41796 -410.41796 6.3659872e-09 1.4837182e-08 5.0353632e-09 -7.745839e-10 -410.41796 0 Loop time of 0.526045 on 1 procs for 683 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417951379 -410.417956042 -410.417956042 Force two-norm initial, final = 0.0349618 1.40859e-11 Force max component initial, final = 0.0263168 1.26927e-11 Final line search alpha, max atom move = 1 1.26927e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45412 | 0.45412 | 0.45412 | 0.0 | 86.33 Neigh | 0.0022542 | 0.0022542 | 0.0022542 | 0.0 | 0.43 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 3.02 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.13 Other | | 0.05293 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27220 -410.41522 -410.41522 19.062326 5.8502767 17.93734 33.39936 -410.41522 0 27300 -410.41523 -410.41523 -0.41035328 -0.73604703 0.16295946 -0.65797225 -410.41523 0 27400 -410.41523 -410.41523 -0.20884663 -0.43016523 -0.12194022 -0.074434452 -410.41523 0 27500 -410.41523 -410.41523 -0.20414217 -0.14564965 -0.023022199 -0.44375467 -410.41523 0 27600 -410.41523 -410.41523 -0.0011183106 0.03313652 0.019660691 -0.056152143 -410.41523 0 27700 -410.41523 -410.41523 0.00054887689 -0.00088688711 0.00056725959 0.0019662582 -410.41523 0 27800 -410.41523 -410.41523 1.8926433e-06 3.4840348e-06 -2.53759e-07 2.447654e-06 -410.41523 0 27854 -410.41523 -410.41523 -7.6516915e-08 8.7073006e-06 -4.3457393e-06 -4.591112e-06 -410.41523 0 Loop time of 0.559925 on 1 procs for 634 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415219311 -410.415225581 -410.415225581 Force two-norm initial, final = 0.0341105 9.2636e-09 Force max component initial, final = 0.0285717 7.4488e-09 Final line search alpha, max atom move = 1 7.4488e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48064 | 0.48064 | 0.48064 | 0.0 | 85.84 Neigh | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.40 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 2.63 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.06156 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27854 -410.41303 -410.41303 36.623798 49.104649 19.917178 40.849568 -410.41303 0 27900 -410.41304 -410.41304 -1.4199457 -3.373219 -1.5219352 0.63531723 -410.41304 0 28000 -410.41304 -410.41304 0.050420715 0.033485979 0.033570804 0.084205363 -410.41304 0 28100 -410.41304 -410.41304 0.010779402 0.0046290413 0.044001702 -0.016292536 -410.41304 0 28200 -410.41304 -410.41304 0.0046175665 0.0075160277 0.0038019252 0.0025347464 -410.41304 0 28300 -410.41304 -410.41304 -4.2633104e-08 -1.3710586e-07 3.3530871e-08 -2.4324326e-08 -410.41304 0 28319 -410.41304 -410.41304 4.317116e-08 6.5324473e-07 -2.3189334e-07 -2.9183791e-07 -410.41304 0 Loop time of 0.335102 on 1 procs for 465 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413026659 -410.413037392 -410.413037392 Force two-norm initial, final = 0.0585627 6.64334e-10 Force max component initial, final = 0.0420076 5.58832e-10 Final line search alpha, max atom move = 1 5.58832e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2827 | 0.2827 | 0.2827 | 0.0 | 84.36 Neigh | 0.0027342 | 0.0027342 | 0.0027342 | 0.0 | 0.82 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 3.37 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.14 Other | | 0.03781 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28319 -410.4111 -410.4111 6.2731573 -14.926629 12.176744 21.569357 -410.4111 0 28400 -410.4111 -410.4111 -0.35499438 -0.5335903 -0.35795284 -0.17344001 -410.4111 0 28500 -410.4111 -410.4111 -0.00027169714 -0.0016530814 0.0053830419 -0.0045450519 -410.4111 0 28600 -410.4111 -410.4111 -1.213676e-06 -1.134695e-05 -4.1974348e-06 1.1903357e-05 -410.4111 0 28700 -410.4111 -410.4111 -2.084444e-07 1.6570442e-07 3.839717e-09 -7.9487734e-07 -410.4111 0 28800 -410.4111 -410.4111 3.0217737e-09 -1.2176591e-08 1.7486147e-08 3.7557647e-09 -410.4111 0 28862 -410.4111 -410.4111 8.3853557e-11 -6.5218006e-09 1.0008465e-08 -3.2351035e-09 -410.4111 0 Loop time of 0.476164 on 1 procs for 543 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411097336 -410.411099579 -410.411099579 Force two-norm initial, final = 0.0253524 1.12608e-11 Force max component initial, final = 0.0184525 8.56218e-12 Final line search alpha, max atom move = 1 8.56218e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41692 | 0.41692 | 0.41692 | 0.0 | 87.56 Neigh | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.13 Comm | 0.01306 | 0.01306 | 0.01306 | 0.0 | 2.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.04488 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28862 -410.40941 -410.40941 5.526803 -12.602192 10.391527 18.791074 -410.40941 0 28900 -410.40941 -410.40941 0.03127836 0.059625591 -0.0096004795 0.043809968 -410.40941 0 29000 -410.40941 -410.40941 0.013906837 0.022644127 0.010762234 0.0083141509 -410.40941 0 29100 -410.40941 -410.40941 0.0001307956 0.00022475121 9.0119585e-05 7.7516009e-05 -410.40941 0 29119 -410.40941 -410.40941 -0.00021750704 -0.00024079496 -0.00015991435 -0.00025181182 -410.40941 0 Loop time of 0.19443 on 1 procs for 257 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409405017 -410.40940671 -410.40940671 Force two-norm initial, final = 0.0218321 3.44314e-07 Force max component initial, final = 0.0160757 2.15424e-07 Final line search alpha, max atom move = 1 2.15424e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1647 | 0.1647 | 0.1647 | 0.0 | 84.71 Neigh | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.32 Comm | 0.0064337 | 0.0064337 | 0.0064337 | 0.0 | 3.31 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.14 Other | | 0.02235 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29119 -410.40796 -410.40796 4.7691508 -10.272156 8.6026503 15.976958 -410.40796 0 29200 -410.40796 -410.40796 -0.71390435 -0.35874806 -1.5064692 -0.2764958 -410.40796 0 29300 -410.40796 -410.40796 -0.28154414 -0.043476509 -0.57799631 -0.22315959 -410.40796 0 29400 -410.40796 -410.40796 -0.032629755 -0.030951647 -0.020352132 -0.046585484 -410.40796 0 29500 -410.40796 -410.40796 0.0046463764 0.0049222756 0.0051216149 0.0038952387 -410.40796 0 29557 -410.40796 -410.40796 -1.5644841e-05 7.3641423e-05 -0.00015330539 3.2729449e-05 -410.40796 0 Loop time of 0.313642 on 1 procs for 438 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407960904 -410.407962126 -410.407962126 Force two-norm initial, final = 0.0182913 1.53422e-07 Force max component initial, final = 0.0136683 1.31153e-07 Final line search alpha, max atom move = 1 1.31153e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26661 | 0.26661 | 0.26661 | 0.0 | 85.01 Neigh | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.30 Comm | 0.010449 | 0.010449 | 0.010449 | 0.0 | 3.33 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.15 Other | | 0.03511 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29557 -410.40677 -410.40677 4.0031912 -7.9371527 6.8113989 13.135327 -410.40677 0 29600 -410.40677 -410.40677 -0.55760301 -0.068896883 -1.4388737 -0.16503843 -410.40677 0 29700 -410.40677 -410.40677 -0.085492998 0.024777985 -0.0762775 -0.20497948 -410.40677 0 29800 -410.40677 -410.40677 -0.016543458 -0.023459818 -0.033101241 0.0069306839 -410.40677 0 29900 -410.40677 -410.40677 -0.00087930708 8.9495734e-05 -0.00082680566 -0.0019006113 -410.40677 0 30000 -410.40677 -410.40677 1.474338e-07 1.3333564e-07 1.3026085e-07 1.7870492e-07 -410.40677 0 30100 -410.40677 -410.40677 -1.4275345e-08 -1.2434898e-08 -1.5561604e-08 -1.4829532e-08 -410.40677 0 30122 -410.40677 -410.40677 -1.0812166e-08 -2.5619579e-08 -8.723619e-10 -5.9445556e-09 -410.40677 0 Loop time of 0.651936 on 1 procs for 565 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406767675 -410.406768507 -410.406768507 Force two-norm initial, final = 0.0147414 2.26781e-11 Force max component initial, final = 0.0112373 2.19179e-11 Final line search alpha, max atom move = 1 2.19179e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55332 | 0.55332 | 0.55332 | 0.0 | 84.87 Neigh | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.15 Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 1.88 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.08 Other | | 0.08474 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30122 -410.40583 -410.40583 3.230283 -5.5996147 5.0186171 10.271847 -410.40583 0 30200 -410.40583 -410.40583 0.035456815 0.063310129 0.057283209 -0.014222892 -410.40583 0 30223 -410.40583 -410.40583 -0.036190952 -0.035342825 -0.045949001 -0.027281031 -410.40583 0 Loop time of 0.0673561 on 1 procs for 101 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405827362 -410.405827884 -410.405827884 Force two-norm initial, final = 0.0111991 7.8028e-05 Force max component initial, final = 0.00878765 3.93098e-05 Final line search alpha, max atom move = 1 3.93098e-05 Iterations, force evaluations = 101 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056926 | 0.056926 | 0.056926 | 0.0 | 84.51 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 1.10 Comm | 0.0022185 | 0.0022185 | 0.0022185 | 0.0 | 3.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.14 Other | | 0.007353 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30223 -410.40514 -410.40514 2.4167193 -3.2958506 3.1789221 7.3670863 -410.40514 0 30300 -410.40514 -410.40514 -0.52129752 -0.023426672 -0.42772302 -1.1127429 -410.40514 0 30400 -410.40514 -410.40514 -0.19034889 0.12243077 -0.26553187 -0.42794557 -410.40514 0 30484 -410.40514 -410.40514 -0.011489247 -0.016145168 -0.015078926 -0.0032436451 -410.40514 0 Loop time of 0.151331 on 1 procs for 261 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405141346 -410.405141657 -410.405141657 Force two-norm initial, final = 0.00768014 1.99634e-05 Force max component initial, final = 0.00630262 1.38124e-05 Final line search alpha, max atom move = 1 1.38124e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13023 | 0.13023 | 0.13023 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049503 | 0.0049503 | 0.0049503 | 0.0 | 3.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.14 Other | | 0.01591 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30484 -410.40471 -410.40471 1.6614725 -0.93744279 1.4159293 4.505931 -410.40471 0 30500 -410.40471 -410.40471 0.077746892 0.10461351 0.58089932 -0.45227215 -410.40471 0 30600 -410.40471 -410.40471 0.10318737 0.16687033 -0.12343711 0.26612888 -410.40471 0 30700 -410.40471 -410.40471 0.0048438106 0.0012690085 0.0059317755 0.0073306479 -410.40471 0 30800 -410.40471 -410.40471 0.0086665976 0.0055926959 0.0085238096 0.011883287 -410.40471 0 30900 -410.40471 -410.40471 -0.00046988365 -0.0013110595 -0.0010893751 0.00099078368 -410.40471 0 31000 -410.40471 -410.40471 -7.6454672e-09 -7.0253588e-08 3.7487114e-08 9.830073e-09 -410.40471 0 31100 -410.40471 -410.40471 -2.1119763e-09 -3.3761848e-09 3.1316199e-09 -6.0913639e-09 -410.40471 0 31200 -410.40471 -410.40471 -5.7765243e-10 8.1831469e-10 -1.0448655e-09 -1.5064065e-09 -410.40471 0 31213 -410.40471 -410.40471 -3.1574122e-10 -7.517737e-10 1.2477004e-09 -1.4431503e-09 -410.40471 0 Loop time of 0.447545 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404710392 -410.404710567 -410.404710567 Force two-norm initial, final = 0.00439374 2.27641e-12 Force max component initial, final = 0.00385488 1.23463e-12 Final line search alpha, max atom move = 1 1.23463e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38408 | 0.38408 | 0.38408 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0146 | 0.0146 | 0.0146 | 0.0 | 3.26 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.04 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.14 Other | | 0.04806 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 31213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31213 -410.40453 -410.40453 0.89261563 1.4165868 -0.36203725 1.6232973 -410.40453 0 31300 -410.40453 -410.40453 -0.0812843 -0.052228537 -0.086005392 -0.10561897 -410.40453 0 31400 -410.40453 -410.40453 -5.7363354e-05 -0.00022897376 -2.6473423e-05 8.3357122e-05 -410.40453 0 31500 -410.40453 -410.40453 -1.9959984e-06 -3.7207644e-05 1.301389e-05 1.8205759e-05 -410.40453 0 31600 -410.40453 -410.40453 5.2396183e-07 9.8120881e-07 1.3032995e-06 -7.126228e-07 -410.40453 0 31700 -410.40453 -410.40453 9.2818676e-09 5.0079283e-09 1.1814912e-08 1.1022763e-08 -410.40453 0 31738 -410.40453 -410.40453 -1.4975052e-09 -5.0988016e-09 -2.6687998e-09 3.2750857e-09 -410.40453 0 Loop time of 0.408807 on 1 procs for 525 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404534598 -410.40453473 -410.40453473 Force two-norm initial, final = 0.00235221 5.83072e-12 Force max component initial, final = 0.00138875 4.36209e-12 Final line search alpha, max atom move = 1 4.36209e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34844 | 0.34844 | 0.34844 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012012 | 0.012012 | 0.012012 | 0.0 | 2.94 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.12 Other | | 0.04779 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31738 -410.40461 -410.40461 0.11391423 3.7517874 -2.1534769 -1.2565678 -410.40461 0 31800 -410.40461 -410.40461 0.017047788 -0.048017175 0.035120405 0.064040134 -410.40461 0 31900 -410.40461 -410.40461 0.008986978 0.022117234 0.029196645 -0.024352945 -410.40461 0 32000 -410.40461 -410.40461 0.0011100926 0.0024093501 0.0037504788 -0.0028295511 -410.40461 0 32042 -410.40461 -410.40461 0.0075028609 0.0043280179 0.010272846 0.0079077186 -410.40461 0 Loop time of 0.417786 on 1 procs for 304 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40461345 -410.404613627 -410.404613627 Force two-norm initial, final = 0.00422995 1.18401e-05 Force max component initial, final = 0.00320971 8.78857e-06 Final line search alpha, max atom move = 1 8.78857e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37043 | 0.37043 | 0.37043 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069871 | 0.0069871 | 0.0069871 | 0.0 | 1.67 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.07 Other | | 0.04001 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32042 -410.40495 -410.40495 -0.65345331 6.0872935 -3.9321854 -4.115468 -410.40495 0 32100 -410.40495 -410.40495 0.038598165 -0.4538732 -0.034897568 0.60456527 -410.40495 0 32200 -410.40495 -410.40495 0.016662537 -0.031356625 0.0041888458 0.077155389 -410.40495 0 32300 -410.40495 -410.40495 0.00059355609 7.1961483e-07 -0.0012757167 0.0030556653 -410.40495 0 32400 -410.40495 -410.40495 5.2612982e-06 0.0002460093 -0.00022879739 -1.4280227e-06 -410.40495 0 32500 -410.40495 -410.40495 -2.2137208e-08 1.0350108e-07 1.336851e-07 -3.0359781e-07 -410.40495 0 32542 -410.40495 -410.40495 4.6780624e-08 -1.4326184e-09 6.9430793e-08 7.2343697e-08 -410.40495 0 Loop time of 0.65935 on 1 procs for 500 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40494579 -410.404946101 -410.404946101 Force two-norm initial, final = 0.0074938 8.60036e-11 Force max component initial, final = 0.00520776 6.18911e-11 Final line search alpha, max atom move = 1 6.18911e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58087 | 0.58087 | 0.58087 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 1.62 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.07 Other | | 0.06722 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 : 32542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32542 -410.40553 -410.40553 -1.4299063 8.4087398 -5.7281439 -6.9703149 -410.40553 0 32600 -410.40553 -410.40553 -0.19095821 -0.13371406 0.072454844 -0.51161542 -410.40553 0 32700 -410.40553 -410.40553 -0.11135358 -0.14709501 -0.15772413 -0.029241592 -410.40553 0 32800 -410.40553 -410.40553 0.00300818 -0.0072335383 0.0010960057 0.015162073 -410.40553 0 32881 -410.40553 -410.40553 -0.0028066088 -0.002537907 -0.0035483788 -0.0023335407 -410.40553 0 Loop time of 0.287117 on 1 procs for 339 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405529828 -410.405530358 -410.405530358 Force two-norm initial, final = 0.010963 4.26587e-06 Force max component initial, final = 0.00719379 3.03569e-06 Final line search alpha, max atom move = 1 3.03569e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23951 | 0.23951 | 0.23951 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 7.99 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.11 Other | | 0.02428 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 : 32881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32881 -410.40636 -410.40636 -2.1938274 10.725079 -7.513333 -9.7932284 -410.40636 0 32900 -410.40636 -410.40636 0.47321401 0.70502892 0.31045712 0.40415599 -410.40636 0 33000 -410.40636 -410.40636 0.0035962189 -0.010019064 0.0028558789 0.017951842 -410.40636 0 33085 -410.40636 -410.40636 -0.0017060279 -0.00093382121 0.00022116941 -0.004405432 -410.40636 0 Loop time of 0.127666 on 1 procs for 204 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406363129 -410.406363963 -410.406363963 Force two-norm initial, final = 0.0144678 3.95572e-06 Force max component initial, final = 0.00917543 3.76891e-06 Final line search alpha, max atom move = 1 3.76891e-06 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10894 | 0.10894 | 0.10894 | 0.0 | 85.33 Neigh | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.51 Comm | 0.0042822 | 0.0042822 | 0.0042822 | 0.0 | 3.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.14 Other | | 0.01356 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33085 -410.40744 -410.40744 -2.9437713 13.037294 -9.2862982 -12.582309 -410.40744 0 33100 -410.40744 -410.40744 -0.96485673 -1.4252168 -0.043891089 -1.4254623 -410.40744 0 33200 -410.40744 -410.40744 0.013989487 -0.087406552 0.061840341 0.067534671 -410.40744 0 33300 -410.40744 -410.40744 0.0011830831 0.0016294096 0.0019430892 -2.3249621e-05 -410.40744 0 33400 -410.40744 -410.40744 1.8493302e-05 -3.1660076e-05 -0.00011031023 0.00019745021 -410.40744 0 33500 -410.40744 -410.40744 -1.3647622e-08 -3.3957032e-08 1.1429248e-08 -1.841508e-08 -410.40744 0 33577 -410.40744 -410.40744 1.7638032e-08 8.1237146e-09 -1.1141167e-08 5.5931548e-08 -410.40744 0 Loop time of 0.299809 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407442614 -410.407443832 -410.407443832 Force two-norm initial, final = 0.0179703 4.94339e-11 Force max component initial, final = 0.0111535 4.78502e-11 Final line search alpha, max atom move = 1 4.78502e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25617 | 0.25617 | 0.25617 | 0.0 | 85.45 Neigh | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.42 Comm | 0.0099974 | 0.0099974 | 0.0099974 | 0.0 | 3.33 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.14 Other | | 0.03186 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33577 -410.40876 -410.40876 -3.6810194 15.339084 -11.05748 -15.324663 -410.40876 0 33600 -410.40877 -410.40877 -0.76763063 -0.82450951 -0.28675076 -1.1916316 -410.40877 0 33700 -410.40877 -410.40877 -0.17288486 -0.1272783 -0.21554906 -0.17582722 -410.40877 0 33800 -410.40877 -410.40877 -0.039967381 -0.056301662 -0.034215749 -0.029384732 -410.40877 0 33900 -410.40877 -410.40877 -0.0076838531 -0.072136608 0.011770976 0.037314073 -410.40877 0 34000 -410.40877 -410.40877 0.00056208285 0.0012455784 -0.0016573989 0.0020980691 -410.40877 0 34083 -410.40877 -410.40877 1.8753478e-06 6.3648556e-05 -3.8406981e-05 -1.9615531e-05 -410.40877 0 Loop time of 0.328146 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408764552 -410.408766231 -410.408766231 Force two-norm initial, final = 0.0214513 6.6294e-08 Force max component initial, final = 0.0131227 5.44511e-08 Final line search alpha, max atom move = 1 5.44511e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27979 | 0.27979 | 0.27979 | 0.0 | 85.26 Neigh | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.19 Comm | 0.010975 | 0.010975 | 0.010975 | 0.0 | 3.34 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.14 Other | | 0.0362 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34083 -410.41036 -410.41036 -41.744275 -66.043285 -20.294494 -38.895046 -410.41036 0 34100 -410.41037 -410.41037 4.1979886 6.5003156 3.3583654 2.7352847 -410.41037 0 34200 -410.41037 -410.41037 0.11048782 -0.29206598 0.4711099 0.15241955 -410.41037 0 34300 -410.41037 -410.41037 0.18726135 0.7322015 0.11528032 -0.28569777 -410.41037 0 34400 -410.41037 -410.41037 0.14870323 0.083787078 -0.026706918 0.38902952 -410.41037 0 34500 -410.41037 -410.41037 0.00049957924 0.0049517173 -0.00011176314 -0.0033412164 -410.41037 0 34528 -410.41037 -410.41037 0.0011151892 -0.0052200885 0.0045013682 0.0040642878 -410.41037 0 Loop time of 0.297979 on 1 procs for 445 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41035908 -410.410373079 -410.410373079 Force two-norm initial, final = 0.0692008 7.08142e-06 Force max component initial, final = 0.0565004 4.46586e-06 Final line search alpha, max atom move = 1 4.46586e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25333 | 0.25333 | 0.25333 | 0.0 | 85.02 Neigh | 0.0019083 | 0.0019083 | 0.0019083 | 0.0 | 0.64 Comm | 0.0098941 | 0.0098941 | 0.0098941 | 0.0 | 3.32 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.14 Other | | 0.03236 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 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 = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34528 -410.41249 -410.41249 -6.9930402 15.689673 -14.874214 -21.79458 -410.41249 0 34600 -410.41249 -410.41249 -1.3787799 -2.114417 -0.72705736 -1.2948654 -410.41249 0 34700 -410.41249 -410.41249 0.069618818 -0.11519677 0.28176309 0.042290139 -410.41249 0 34800 -410.41249 -410.41249 0.0021973795 0.019736733 0.083647042 -0.096791637 -410.41249 0 34900 -410.41249 -410.41249 0.00083303149 0.0049854947 -0.0049013282 0.002414928 -410.41249 0 35000 -410.41249 -410.41249 1.7949745e-06 5.1666208e-07 2.4087114e-06 2.4595501e-06 -410.41249 0 35063 -410.41249 -410.41249 -1.3182191e-07 -2.0008937e-07 -1.6334126e-07 -3.2035118e-08 -410.41249 0 Loop time of 0.439138 on 1 procs for 535 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41248651 -410.412489626 -410.412489626 Force two-norm initial, final = 0.0271913 2.40069e-10 Force max component initial, final = 0.0186447 1.71169e-10 Final line search alpha, max atom move = 1 1.71169e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36955 | 0.36955 | 0.36955 | 0.0 | 84.15 Neigh | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.30 Comm | 0.010958 | 0.010958 | 0.010958 | 0.0 | 2.50 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.11 Other | | 0.05674 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35063 -410.41482 -410.41482 -8.0865108 17.096463 -16.725529 -24.630467 -410.41482 0 35100 -410.41482 -410.41482 0.0052099195 0.035383151 0.15428123 -0.17403463 -410.41482 0 35200 -410.41482 -410.41482 0.0010522856 -0.028983733 0.023121922 0.0090186675 -410.41482 0 35300 -410.41482 -410.41482 -0.001630814 -0.0020574621 -0.0025004645 -0.00033451549 -410.41482 0 35352 -410.41482 -410.41482 1.9413496e-06 1.5663543e-05 2.5498263e-05 -3.5337757e-05 -410.41482 0 Loop time of 0.180406 on 1 procs for 289 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414818105 -410.414821982 -410.414821982 Force two-norm initial, final = 0.0303969 4.50063e-08 Force max component initial, final = 0.0210707 3.02306e-08 Final line search alpha, max atom move = 1 3.02306e-08 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15345 | 0.15345 | 0.15345 | 0.0 | 85.06 Neigh | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.78 Comm | 0.005981 | 0.005981 | 0.005981 | 0.0 | 3.32 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.13 Other | | 0.01927 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35352 -410.41738 -410.41738 -7.6051072 21.932432 -18.236157 -26.511597 -410.41738 0 35400 -410.41739 -410.41739 0.22438235 0.27677413 0.34185445 0.054518455 -410.41739 0 35500 -410.41739 -410.41739 -0.0074502156 0.0014698074 -0.010170682 -0.013649772 -410.41739 0 35600 -410.41739 -410.41739 -0.0024519966 -0.0023526619 -0.0036909804 -0.0013123475 -410.41739 0 35700 -410.41739 -410.41739 -9.3015033e-06 -1.1033502e-05 -5.2690095e-06 -1.1601998e-05 -410.41739 0 35800 -410.41739 -410.41739 -2.1452832e-09 1.2832798e-09 -2.8473563e-09 -4.8717732e-09 -410.41739 0 35900 -410.41739 -410.41739 -7.0783305e-09 -4.5870748e-09 -1.3069793e-08 -3.5781231e-09 -410.41739 0 35962 -410.41739 -410.41739 -7.5980387e-10 -1.7438553e-09 -1.083531e-09 5.4797471e-10 -410.41739 0 Loop time of 0.471615 on 1 procs for 610 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417382613 -410.417387049 -410.417387049 Force two-norm initial, final = 0.0343353 2.39027e-12 Force max component initial, final = 0.0226798 1.49178e-12 Final line search alpha, max atom move = 1 1.49178e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41926 | 0.41926 | 0.41926 | 0.0 | 88.90 Neigh | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.40 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 2.53 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.03795 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35962 -410.42039 -410.42039 -58.052304 -87.46215 -29.875279 -56.819484 -410.42039 0 36000 -410.42041 -410.42041 0.64316303 -2.5574087 1.7445086 2.7423892 -410.42041 0 36100 -410.42041 -410.42041 -0.10616205 -0.073512158 -0.5279981 0.28302412 -410.42041 0 36200 -410.42041 -410.42041 0.53746919 1.0759451 -0.15630565 0.69276809 -410.42041 0 36300 -410.42041 -410.42041 0.048654717 0.29304661 0.17177496 -0.31885742 -410.42041 0 36400 -410.42041 -410.42041 -0.11621396 -0.14945724 -0.21155155 0.01236692 -410.42041 0 36500 -410.42041 -410.42041 -0.00036422042 -0.00033074176 -0.00032231265 -0.00043960686 -410.42041 0 36600 -410.42041 -410.42041 -2.767852e-05 -3.4898063e-05 -1.2079388e-05 -3.6058109e-05 -410.42041 0 36700 -410.42041 -410.42041 -6.1205524e-08 1.2035167e-07 5.9018765e-07 -8.9415589e-07 -410.42041 0 36800 -410.42041 -410.42041 2.3799814e-09 3.6603904e-09 2.4768626e-09 1.0026911e-09 -410.42041 0 36801 -410.42041 -410.42041 -3.2692988e-09 -5.7764963e-09 -4.0643578e-09 3.2957563e-11 -410.42041 0 Loop time of 0.569164 on 1 procs for 839 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420388054 -410.420409588 -410.420409588 Force two-norm initial, final = 0.0945417 7.74595e-12 Force max component initial, final = 0.0748204 4.94159e-12 Final line search alpha, max atom move = 1 4.94159e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48941 | 0.48941 | 0.48941 | 0.0 | 85.99 Neigh | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.22 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 3.17 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.13 Other | | 0.0595 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36801 -410.42372 -410.42372 -7.1298551 30.338324 -21.279604 -30.448285 -410.42372 0 36900 -410.42372 -410.42372 -0.6421506 0.036836487 -1.3693804 -0.59390791 -410.42372 0 37000 -410.42372 -410.42372 -0.20722971 -0.26325177 -0.07993916 -0.2784982 -410.42372 0 37088 -410.42372 -410.42372 -0.0090914664 -0.0089480103 -0.020800011 0.002473622 -410.42372 0 Loop time of 0.254644 on 1 procs for 287 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423717166 -410.42372306 -410.42372306 Force two-norm initial, final = 0.0421103 2.88083e-05 Force max component initial, final = 0.0260462 1.7793e-05 Final line search alpha, max atom move = 1 1.7793e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18551 | 0.18551 | 0.18551 | 0.0 | 72.85 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.26 Comm | 0.021801 | 0.021801 | 0.021801 | 0.0 | 8.56 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.11 Other | | 0.04635 | | | 18.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37088 -410.42725 -410.42725 -10.683519 25.934024 -23.602327 -34.382253 -410.42725 0 37100 -410.42725 -410.42725 -1.1840277 -2.0142526 -1.3575438 -0.18028677 -410.42725 0 37200 -410.42726 -410.42726 0.094602773 0.19228741 0.012692239 0.078828673 -410.42726 0 37300 -410.42726 -410.42726 0.00052880495 -0.00076424594 0.0025968792 -0.00024621841 -410.42726 0 37400 -410.42726 -410.42726 5.0848119e-05 -0.00036167079 0.00029675892 0.00021745623 -410.42726 0 37500 -410.42726 -410.42726 8.2867447e-08 -1.105825e-08 -5.2070418e-08 3.1173101e-07 -410.42726 0 37600 -410.42726 -410.42726 3.5194583e-08 5.4368257e-08 1.4980207e-08 3.6235285e-08 -410.42726 0 37608 -410.42726 -410.42726 1.8295857e-09 2.4607878e-09 1.7632181e-09 1.2647512e-09 -410.42726 0 Loop time of 0.476564 on 1 procs for 520 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427248539 -410.427255682 -410.427255682 Force two-norm initial, final = 0.0433084 5.57492e-12 Force max component initial, final = 0.0294113 2.10495e-12 Final line search alpha, max atom move = 1 2.10495e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39989 | 0.39989 | 0.39989 | 0.0 | 83.91 Neigh | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.27 Comm | 0.011675 | 0.011675 | 0.011675 | 0.0 | 2.45 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.11 Other | | 0.06308 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37608 -410.43099 -410.43099 -11.298662 28.00356 -25.291277 -36.608268 -410.43099 0 37700 -410.431 -410.431 5.0830228e-05 -0.10967029 0.25967706 -0.14985429 -410.431 0 37800 -410.431 -410.431 0.19639829 0.13678498 0.27585249 0.17655741 -410.431 0 37900 -410.431 -410.431 -0.023305086 -0.033483101 -0.010879939 -0.025552218 -410.431 0 38000 -410.431 -410.431 -0.00010852351 -0.00022393698 -0.0001980387 9.6405142e-05 -410.431 0 38100 -410.431 -410.431 -6.1561863e-08 -1.2847917e-06 1.2078932e-06 -1.0778711e-07 -410.431 0 38200 -410.431 -410.431 1.2471841e-09 4.8971865e-10 3.0240376e-09 2.2779611e-10 -410.431 0 38298 -410.431 -410.431 2.3833607e-10 3.2172936e-09 -6.1609268e-10 -1.8861927e-09 -410.431 0 Loop time of 0.433485 on 1 procs for 690 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.430989824 -410.430997882 -410.430997882 Force two-norm initial, final = 0.0463357 3.67681e-12 Force max component initial, final = 0.0313152 2.75203e-12 Final line search alpha, max atom move = 1 2.75203e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37037 | 0.37037 | 0.37037 | 0.0 | 85.44 Neigh | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 0.44 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 3.28 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.14 Other | | 0.04627 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38298 -410.43493 -410.43493 -11.892168 30.036928 -26.986165 -38.727267 -410.43493 0 38300 -410.43493 -410.43493 -4.4877695 -7.734075 -6.8897384 1.1605049 -410.43493 0 38400 -410.43494 -410.43494 -0.069802525 -0.39086947 0.5981559 -0.416694 -410.43494 0 38500 -410.43494 -410.43494 0.041978374 0.13476415 -0.0035399567 -0.0052890716 -410.43494 0 38600 -410.43494 -410.43494 -0.00015579729 0.00042071938 0.00038058038 -0.0012686916 -410.43494 0 38700 -410.43494 -410.43494 -2.3090369e-05 -2.3314506e-05 -2.3503614e-05 -2.2452986e-05 -410.43494 0 38800 -410.43494 -410.43494 2.308114e-09 2.2999818e-09 1.1470495e-08 -6.8461352e-09 -410.43494 0 38900 -410.43494 -410.43494 1.802213e-09 1.4762416e-08 -4.4657848e-09 -4.8899923e-09 -410.43494 0 38926 -410.43494 -410.43494 -1.6289578e-09 -2.5962688e-09 9.5901257e-10 -3.249617e-09 -410.43494 0 Loop time of 0.416472 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434931166 -410.434940153 -410.434940153 Force two-norm initial, final = 0.0492823 4.11204e-12 Force max component initial, final = 0.0331275 2.77977e-12 Final line search alpha, max atom move = 1 2.77977e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35545 | 0.35545 | 0.35545 | 0.0 | 85.35 Neigh | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.31 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 3.27 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.15 Other | | 0.04529 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38926 -410.43907 -410.43907 -60.392757 30.943532 -67.100994 -145.02081 -410.43907 0 39000 -410.43924 -410.43924 -0.46479985 13.406252 -6.5704804 -8.2301714 -410.43924 0 39100 -410.43926 -410.43926 -0.51356344 -2.9354918 -0.50111764 1.8959192 -410.43926 0 39200 -410.43926 -410.43926 -0.75764414 0.25972551 -0.05054849 -2.4821094 -410.43926 0 39300 -410.43926 -410.43926 -0.85503921 -1.2484262 -0.50382185 -0.81286959 -410.43926 0 39400 -410.43926 -410.43926 0.94505783 0.50994351 1.0189058 1.3063241 -410.43926 0 39500 -410.43926 -410.43926 -0.13645487 0.13050923 -0.3029834 -0.23689045 -410.43926 0 39600 -410.43926 -410.43926 -0.091649083 -0.085148749 0.30123531 -0.49103381 -410.43926 0 39700 -410.43926 -410.43926 -0.0021079724 -0.018024859 -0.0060863821 0.017787324 -410.43926 0 39800 -410.43926 -410.43926 -3.8549602e-07 2.0178112e-05 1.367947e-05 -3.501407e-05 -410.43926 0 39822 -410.43926 -410.43926 0.00012541825 -6.8622413e-05 0.00022744155 0.00021743562 -410.43926 0 Loop time of 0.673534 on 1 procs for 896 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.439067935 -410.439257364 -410.439257364 Force two-norm initial, final = 0.141258 2.78827e-07 Force max component initial, final = 0.12405 1.9454e-07 Final line search alpha, max atom move = 1 1.9454e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56829 | 0.56829 | 0.56829 | 0.0 | 84.37 Neigh | 0.02043 | 0.02043 | 0.02043 | 0.0 | 3.03 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 3.07 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.13 Other | | 0.06309 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39822 -410.44368 -410.44368 -8.6043296 34.772162 -27.132216 -33.452936 -410.44368 0 39900 -410.44369 -410.44369 0.55583592 0.38218345 1.5221238 -0.23679948 -410.44369 0 40000 -410.44369 -410.44369 0.097391211 0.051297368 -0.061168946 0.30204521 -410.44369 0 40100 -410.44369 -410.44369 0.35119254 0.4231847 0.44887663 0.18151629 -410.44369 0 40200 -410.44369 -410.44369 0.001086478 -0.0030663406 -0.0023228322 0.0086486067 -410.44369 0 40300 -410.44369 -410.44369 0.00030081876 -0.00013766529 7.8911675e-05 0.0009612099 -410.44369 0 40400 -410.44369 -410.44369 1.7321631e-06 2.5404741e-06 1.9439381e-06 7.1207703e-07 -410.44369 0 40500 -410.44369 -410.44369 -1.1021975e-09 -2.1582829e-09 2.1915609e-09 -3.3398706e-09 -410.44369 0 40600 -410.44369 -410.44369 6.8507608e-10 -2.3222715e-09 2.0371614e-09 2.3403384e-09 -410.44369 0 40602 -410.44369 -410.44369 -1.9057491e-09 4.3937981e-10 -2.9639234e-09 -3.1927035e-09 -410.44369 0 Loop time of 0.487996 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443678311 -410.443686843 -410.443686843 Force two-norm initial, final = 0.0489357 3.86634e-12 Force max component initial, final = 0.0297415 2.73082e-12 Final line search alpha, max atom move = 1 2.73082e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4172 | 0.4172 | 0.4172 | 0.0 | 85.49 Neigh | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.38 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 3.29 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.15 Other | | 0.05198 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40602 -410.44827 -410.44827 -10.705819 36.641699 -30.063498 -38.695658 -410.44827 0 40700 -410.44828 -410.44828 -0.24521874 -0.012868621 -0.18427098 -0.53851661 -410.44828 0 40800 -410.44828 -410.44828 -0.076994441 -0.045233172 -0.10962765 -0.076122499 -410.44828 0 40900 -410.44828 -410.44828 -0.00078730038 -0.0038104611 0.0048895214 -0.0034409615 -410.44828 0 41000 -410.44828 -410.44828 -3.9556278e-07 -2.5722679e-05 2.4700035e-05 -1.6404425e-07 -410.44828 0 41100 -410.44828 -410.44828 -1.4379263e-08 -1.3482609e-08 -1.8633904e-08 -1.1021277e-08 -410.44828 0 41178 -410.44828 -410.44828 -8.3838444e-09 -5.3199579e-09 -1.1408925e-08 -8.4226501e-09 -410.44828 0 Loop time of 0.763216 on 1 procs for 576 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.448265602 -410.448275788 -410.448275788 Force two-norm initial, final = 0.0539482 1.36591e-11 Force max component initial, final = 0.0330972 9.75838e-12 Final line search alpha, max atom move = 1 9.75838e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66757 | 0.66757 | 0.66757 | 0.0 | 87.47 Neigh | 0.0026054 | 0.0026054 | 0.0026054 | 0.0 | 0.34 Comm | 0.012823 | 0.012823 | 0.012823 | 0.0 | 1.68 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.07 Other | | 0.07956 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41178 -410.453 -410.453 -12.265082 38.503056 -32.577615 -42.720686 -410.453 0 41200 -410.45301 -410.45301 2.3686313 3.6448957 2.6850457 0.77595252 -410.45301 0 41300 -410.45301 -410.45301 0.28507241 0.51272535 -0.20682573 0.54931763 -410.45301 0 41400 -410.45301 -410.45301 0.13527164 0.22257495 -0.25802378 0.44126373 -410.45301 0 41500 -410.45301 -410.45301 0.11415412 0.13516821 0.012380027 0.19491412 -410.45301 0 41551 -410.45301 -410.45301 -0.00099240329 0.017134732 -0.015406163 -0.0047057794 -410.45301 0 Loop time of 0.419647 on 1 procs for 373 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.453002569 -410.453014218 -410.453014218 Force two-norm initial, final = 0.0581781 2.1396e-05 Force max component initial, final = 0.0365396 1.4655e-05 Final line search alpha, max atom move = 1 1.4655e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34866 | 0.34866 | 0.34866 | 0.0 | 83.08 Neigh | 0.0025189 | 0.0025189 | 0.0025189 | 0.0 | 0.60 Comm | 0.0086226 | 0.0086226 | 0.0086226 | 0.0 | 2.05 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.09 Other | | 0.0594 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41551 -410.45788 -410.45788 -13.75831 40.355327 -35.070629 -46.559629 -410.45788 0 41600 -410.45789 -410.45789 3.7657936 3.3679557 5.6296452 2.2997799 -410.45789 0 41700 -410.45789 -410.45789 0.14525121 0.0171694 0.11593888 0.30264535 -410.45789 0 41800 -410.45789 -410.45789 0.0050869409 0.0044318479 0.0045371359 0.0062918388 -410.45789 0 41877 -410.45789 -410.45789 -8.146835e-06 -3.4767841e-05 -1.0676275e-05 2.1003612e-05 -410.45789 0 Loop time of 0.236383 on 1 procs for 326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457877287 -410.457890545 -410.457890545 Force two-norm initial, final = 0.0623093 4.52011e-08 Force max component initial, final = 0.0398228 2.97359e-08 Final line search alpha, max atom move = 1 2.97359e-08 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19898 | 0.19898 | 0.19898 | 0.0 | 84.18 Neigh | 0.0032041 | 0.0032041 | 0.0032041 | 0.0 | 1.36 Comm | 0.0079207 | 0.0079207 | 0.0079207 | 0.0 | 3.35 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.14 Other | | 0.0259 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41877 -410.46288 -410.46288 -15.18162 42.146746 -37.497674 -50.193932 -410.46288 0 41900 -410.46295 -410.46295 -24.404742 -16.242367 -50.376121 -6.5957388 -410.46295 0 42000 -410.46303 -410.46303 1.7129956 -0.026210642 1.6465775 3.5186198 -410.46303 0 42100 -410.46304 -410.46304 0.27049105 0.081792491 0.71727547 0.012405185 -410.46304 0 42200 -410.46304 -410.46304 -0.072465778 -0.017182801 -0.12251549 -0.077699048 -410.46304 0 42300 -410.46304 -410.46304 -0.0026304298 -0.0047870342 -0.0020229894 -0.0010812657 -410.46304 0 42400 -410.46304 -410.46304 7.4426632e-05 6.8601604e-05 2.1539363e-05 0.00013313893 -410.46304 0 42500 -410.46304 -410.46304 8.9052933e-07 8.6464497e-07 -3.9674012e-07 2.2036831e-06 -410.46304 0 42600 -410.46304 -410.46304 -2.5861406e-09 -5.8635047e-10 -2.7290027e-09 -4.4430685e-09 -410.46304 0 42700 -410.46304 -410.46304 -4.1604328e-09 -3.2720349e-09 -9.3451128e-10 -8.2747522e-09 -410.46304 0 42775 -410.46304 -410.46304 2.3620874e-09 3.5052347e-09 5.4487803e-09 -1.8677528e-09 -410.46304 0 Loop time of 0.740857 on 1 procs for 898 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462877622 -410.463042861 -410.463042861 Force two-norm initial, final = 0.0662794 5.8505e-12 Force max component initial, final = 0.0429308 4.66005e-12 Final line search alpha, max atom move = 1 4.66005e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61888 | 0.61888 | 0.61888 | 0.0 | 83.54 Neigh | 0.025811 | 0.025811 | 0.025811 | 0.0 | 3.48 Comm | 0.023055 | 0.023055 | 0.023055 | 0.0 | 3.11 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.06 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.13 Other | | 0.07175 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 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 = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42775 -410.46827 -410.46827 -13.512686 44.72126 -37.828065 -47.431252 -410.46827 0 42800 -410.46828 -410.46828 3.528997 1.7167833 0.80271198 8.0674956 -410.46828 0 42900 -410.46829 -410.46829 -0.80309386 1.1146493 -2.1760037 -1.3479272 -410.46829 0 43000 -410.46829 -410.46829 0.033881259 0.72445121 0.038883675 -0.66169111 -410.46829 0 43100 -410.46829 -410.46829 0.0063656327 0.0080521537 0.0015432308 0.0095015136 -410.46829 0 43200 -410.46829 -410.46829 5.4381887e-06 1.0455086e-05 3.2443212e-06 2.6151583e-06 -410.46829 0 43300 -410.46829 -410.46829 5.3133839e-08 3.3980199e-07 -3.4587784e-07 1.6547736e-07 -410.46829 0 43400 -410.46829 -410.46829 8.7075451e-09 1.4027452e-07 -7.2494276e-08 -4.165761e-08 -410.46829 0 43477 -410.46829 -410.46829 4.0082891e-09 5.7378646e-09 4.7240999e-09 1.5629028e-09 -410.46829 0 Loop time of 0.708502 on 1 procs for 702 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468271643 -410.468285889 -410.468285889 Force two-norm initial, final = 0.0662152 9.22062e-12 Force max component initial, final = 0.0405643 4.90694e-12 Final line search alpha, max atom move = 1 4.90694e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6178 | 0.6178 | 0.6178 | 0.0 | 87.20 Neigh | 0.0029755 | 0.0029755 | 0.0029755 | 0.0 | 0.42 Comm | 0.031993 | 0.031993 | 0.031993 | 0.0 | 4.52 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.10 Other | | 0.05489 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43477 -410.4736 -410.4736 -11.951657 46.468653 -37.886154 -44.437469 -410.4736 0 43500 -410.47361 -410.47361 -1.7166576 -1.7364741 -0.13766436 -3.2758343 -410.47361 0 43600 -410.47361 -410.47361 -0.27153592 -0.31836555 -0.033011109 -0.4632311 -410.47361 0 43700 -410.47361 -410.47361 -0.36265423 -0.18217457 -0.39515817 -0.51062995 -410.47361 0 43800 -410.47361 -410.47361 -0.12038476 -0.072013565 -0.29784329 0.0087025821 -410.47361 0 43900 -410.47361 -410.47361 0.059838562 0.052186691 0.091340951 0.035988045 -410.47361 0 43948 -410.47361 -410.47361 0.00040540107 0.00048723974 0.00062840602 0.00010055744 -410.47361 0 Loop time of 0.342921 on 1 procs for 471 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47360036 -410.473614418 -410.473614418 Force two-norm initial, final = 0.0655992 1.01117e-06 Force max component initial, final = 0.0397407 5.37431e-07 Final line search alpha, max atom move = 1 5.37431e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29091 | 0.29091 | 0.29091 | 0.0 | 84.83 Neigh | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.29 Comm | 0.011454 | 0.011454 | 0.011454 | 0.0 | 3.34 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.15 Other | | 0.03893 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43948 -410.479 -410.479 -13.844935 48.092344 -40.737094 -48.890055 -410.479 0 44000 -410.47901 -410.47901 -2.8572409 -6.0676819 0.33400652 -2.8380474 -410.47901 0 44100 -410.47901 -410.47901 -0.18383545 -0.07030621 -0.24054058 -0.24065956 -410.47901 0 44200 -410.47901 -410.47901 -0.21181324 -0.041624858 -0.45310017 -0.14071468 -410.47901 0 44300 -410.47901 -410.47901 -0.0049634461 0.019278321 -0.10450819 0.070339533 -410.47901 0 44400 -410.47901 -410.47901 6.1524775e-05 9.8577549e-05 3.1106038e-05 5.4890739e-05 -410.47901 0 44500 -410.47901 -410.47901 -6.9014404e-09 1.0608681e-07 4.3864493e-08 -1.7065562e-07 -410.47901 0 44600 -410.47901 -410.47901 -2.6247888e-09 -3.1715417e-09 -1.2230287e-09 -3.4797959e-09 -410.47901 0 44657 -410.47901 -410.47901 3.0372129e-09 -5.1338563e-09 8.2555308e-09 5.9899642e-09 -410.47901 0 Loop time of 0.669521 on 1 procs for 709 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478998554 -410.479014046 -410.479014046 Force two-norm initial, final = 0.0699847 9.83901e-12 Force max component initial, final = 0.0418112 7.0603e-12 Final line search alpha, max atom move = 1 7.0603e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54874 | 0.54874 | 0.54874 | 0.0 | 81.96 Neigh | 0.0038209 | 0.0038209 | 0.0038209 | 0.0 | 0.57 Comm | 0.029313 | 0.029313 | 0.029313 | 0.0 | 4.38 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.08679 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44657 -410.48445 -410.48445 -15.220955 49.688172 -43.191924 -52.159112 -410.48445 0 44700 -410.48447 -410.48447 0.50062302 1.2359811 -1.5179545 1.7838424 -410.48447 0 44800 -410.48447 -410.48447 -0.059290773 0.11961527 -0.12660978 -0.17087781 -410.48447 0 44900 -410.48447 -410.48447 -0.095394255 0.0057539736 -0.11588186 -0.17605487 -410.48447 0 45000 -410.48447 -410.48447 -0.011924375 0.059207775 -0.06005386 -0.03492704 -410.48447 0 45100 -410.48447 -410.48447 2.2726577e-06 -1.3337204e-05 -1.9776752e-06 2.2132853e-05 -410.48447 0 45133 -410.48447 -410.48447 -2.0815054e-08 6.1167929e-07 -6.160991e-07 -5.8025356e-08 -410.48447 0 Loop time of 0.685745 on 1 procs for 476 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484452114 -410.484468982 -410.484468982 Force two-norm initial, final = 0.0735932 8.20348e-10 Force max component initial, final = 0.0446065 5.26896e-10 Final line search alpha, max atom move = 1 5.26896e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59561 | 0.59561 | 0.59561 | 0.0 | 86.86 Neigh | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.28 Comm | 0.042504 | 0.042504 | 0.042504 | 0.0 | 6.20 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.07 Other | | 0.04514 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45133 -410.48994 -410.48994 -16.522153 51.244093 -45.606151 -55.204401 -410.48994 0 45200 -410.48996 -410.48996 -0.023664258 -1.1178419 -0.27866577 1.3255149 -410.48996 0 45300 -410.48996 -410.48996 -0.041006531 -0.053431898 -0.067022095 -0.002565599 -410.48996 0 45400 -410.48996 -410.48996 -0.00041224034 -0.0018707742 0.0010649816 -0.00043092839 -410.48996 0 45500 -410.48996 -410.48996 -0.00023852939 -0.00069058466 -0.00064550078 0.00062049726 -410.48996 0 45600 -410.48996 -410.48996 -5.1328994e-09 -4.6099096e-09 1.440053e-08 -2.5189319e-08 -410.48996 0 45676 -410.48996 -410.48996 -3.8655411e-09 -1.7934057e-09 -3.6127599e-09 -6.1904576e-09 -410.48996 0 Loop time of 0.77615 on 1 procs for 543 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489944495 -410.489962893 -410.489962893 Force two-norm initial, final = 0.0770533 9.00462e-12 Force max component initial, final = 0.0472103 5.2941e-12 Final line search alpha, max atom move = 1 5.2941e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66057 | 0.66057 | 0.66057 | 0.0 | 85.11 Neigh | 0.0038352 | 0.0038352 | 0.0038352 | 0.0 | 0.49 Comm | 0.02832 | 0.02832 | 0.02832 | 0.0 | 3.65 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.07 Other | | 0.08278 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45676 -410.49546 -410.49546 -17.657515 52.761228 -47.908819 -57.824955 -410.49546 0 45700 -410.49548 -410.49548 2.3040233 2.4666053 3.6824689 0.76299565 -410.49548 0 45800 -410.49548 -410.49548 0.3220831 0.59587691 -0.1499504 0.52032279 -410.49548 0 45900 -410.49548 -410.49548 0.066809738 -0.30710035 0.19090317 0.31662639 -410.49548 0 46000 -410.49548 -410.49548 0.026952689 -0.060328779 0.078372195 0.06281465 -410.49548 0 46100 -410.49548 -410.49548 0.00040394281 -0.00032759995 0.001902271 -0.00036284256 -410.49548 0 46200 -410.49548 -410.49548 1.7309083e-06 2.6991474e-05 2.5509967e-05 -4.7308716e-05 -410.49548 0 46300 -410.49548 -410.49548 3.1240001e-10 2.6970861e-09 -6.3639178e-09 4.6040317e-09 -410.49548 0 46356 -410.49548 -410.49548 9.2910096e-09 -2.8493873e-09 1.1251066e-08 1.947135e-08 -410.49548 0 Loop time of 0.425497 on 1 procs for 680 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495458896 -410.495478082 -410.495478082 Force two-norm initial, final = 0.0802209 1.9691e-11 Force max component initial, final = 0.0494507 1.66518e-11 Final line search alpha, max atom move = 1 1.66518e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3637 | 0.3637 | 0.3637 | 0.0 | 85.48 Neigh | 0.0019536 | 0.0019536 | 0.0019536 | 0.0 | 0.46 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 3.26 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.14 Other | | 0.0453 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46356 -410.50097 -410.50097 -16.329095 54.254137 -48.232189 -55.009234 -410.50097 0 46400 -410.50099 -410.50099 -6.8409567 -12.136772 -5.8256258 -2.5604728 -410.50099 0 46500 -410.50099 -410.50099 0.06430864 0.10410585 0.047714149 0.041105919 -410.50099 0 46600 -410.50099 -410.50099 0.0099726215 0.014849063 0.0085600321 0.0065087699 -410.50099 0 46700 -410.50099 -410.50099 0.00031286279 0.00041571809 0.00023370893 0.00028916135 -410.50099 0 46800 -410.50099 -410.50099 -4.0963116e-09 -5.6121069e-08 2.1139626e-08 2.2692509e-08 -410.50099 0 46900 -410.50099 -410.50099 -1.6594855e-09 -1.3723667e-09 -2.1433838e-09 -1.4627059e-09 -410.50099 0 46969 -410.50099 -410.50099 1.2370358e-09 2.0601648e-09 3.8726525e-10 1.2636773e-09 -410.50099 0 Loop time of 0.529963 on 1 procs for 613 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500973115 -410.5009916 -410.5009916 Force two-norm initial, final = 0.0796046 2.33411e-12 Force max component initial, final = 0.0470421 1.76168e-12 Final line search alpha, max atom move = 1 1.76168e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46535 | 0.46535 | 0.46535 | 0.0 | 87.81 Neigh | 0.0042834 | 0.0042834 | 0.0042834 | 0.0 | 0.81 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 2.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.11 Other | | 0.04505 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46969 -410.50646 -410.50646 -16.226978 55.64485 -49.549731 -54.776054 -410.50646 0 47000 -410.50648 -410.50648 -1.2356099 -0.99294647 -3.0948868 0.38100365 -410.50648 0 47100 -410.50648 -410.50648 1.7899789 0.71806686 1.4456544 3.2062154 -410.50648 0 47200 -410.50648 -410.50648 0.36732316 0.63882283 -0.0083291813 0.47147582 -410.50648 0 47300 -410.50648 -410.50648 -0.11443244 -0.032227873 -0.20010081 -0.11096863 -410.50648 0 47400 -410.50648 -410.50648 -0.0046488172 0.0093488466 -0.014957727 -0.0083375712 -410.50648 0 47500 -410.50648 -410.50648 -2.9056662e-06 2.8988306e-06 1.0056235e-05 -2.1672065e-05 -410.50648 0 47579 -410.50648 -410.50648 2.4755261e-08 -5.6214888e-07 8.527413e-07 -2.1632664e-07 -410.50648 0 Loop time of 0.431149 on 1 procs for 610 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506462622 -410.506481143 -410.506481143 Force two-norm initial, final = 0.0807652 9.07221e-10 Force max component initial, final = 0.0475851 7.29242e-10 Final line search alpha, max atom move = 1 7.29242e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36544 | 0.36544 | 0.36544 | 0.0 | 84.76 Neigh | 0.0047693 | 0.0047693 | 0.0047693 | 0.0 | 1.11 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 3.51 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.13 Other | | 0.04517 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47579 -410.51191 -410.51191 -16.057112 56.961292 -50.820551 -54.312078 -410.51191 0 47600 -410.51192 -410.51192 3.6706866 4.4835955 -0.074825675 6.6032901 -410.51192 0 47700 -410.51192 -410.51192 -1.4215841 -1.5632339 -1.1352152 -1.5663031 -410.51192 0 47800 -410.51192 -410.51192 -0.18231272 -0.11260142 -0.22206479 -0.21227195 -410.51192 0 47900 -410.51192 -410.51192 -0.047312357 -0.068580774 -0.036678804 -0.036677492 -410.51192 0 47921 -410.51192 -410.51192 0.003324241 0.0014622468 -0.0055067479 0.014017224 -410.51192 0 Loop time of 0.452249 on 1 procs for 342 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51190546 -410.511923884 -410.511923884 Force two-norm initial, final = 0.0817586 2.02676e-05 Force max component initial, final = 0.0487103 1.1987e-05 Final line search alpha, max atom move = 1 1.1987e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40985 | 0.40985 | 0.40985 | 0.0 | 90.63 Neigh | 0.0048149 | 0.0048149 | 0.0048149 | 0.0 | 1.06 Comm | 0.008662 | 0.008662 | 0.008662 | 0.0 | 1.92 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.08 Other | | 0.02848 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47921 -410.51728 -410.51728 -15.813278 58.20118 -52.046931 -53.594083 -410.51728 0 48000 -410.5173 -410.5173 -0.068878527 0.14325576 -0.010964434 -0.3389269 -410.5173 0 48100 -410.5173 -410.5173 -0.071923212 -0.0039899009 -0.23250301 0.020723275 -410.5173 0 48200 -410.5173 -410.5173 -0.07090955 0.13718725 -0.29379415 -0.056121751 -410.5173 0 48300 -410.5173 -410.5173 0.0014852059 -6.3051662e-05 0.0036728071 0.00084586237 -410.5173 0 48400 -410.5173 -410.5173 -1.5731004e-06 -3.0123973e-05 -2.8888421e-05 5.4293093e-05 -410.5173 0 48500 -410.5173 -410.5173 -1.1327734e-07 6.1759629e-09 -3.3530537e-07 -1.0702607e-08 -410.5173 0 48600 -410.5173 -410.5173 -3.341725e-09 -1.363557e-08 1.0398124e-09 2.5705826e-09 -410.5173 0 48643 -410.5173 -410.5173 2.3063349e-10 -7.0440245e-09 2.7148822e-09 5.0210427e-09 -410.5173 0 Loop time of 0.513681 on 1 procs for 722 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517277985 -410.51729615 -410.51729615 Force two-norm initial, final = 0.0825772 8.12823e-12 Force max component initial, final = 0.0497699 6.02323e-12 Final line search alpha, max atom move = 1 6.02323e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43931 | 0.43931 | 0.43931 | 0.0 | 85.52 Neigh | 0.0032248 | 0.0032248 | 0.0032248 | 0.0 | 0.63 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 3.22 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.14 Other | | 0.05374 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48643 -410.52256 -410.52256 -15.503515 59.355124 -53.208912 -52.656758 -410.52256 0 48700 -410.52257 -410.52257 0.98719166 0.63511221 0.507267 1.8191958 -410.52257 0 48800 -410.52257 -410.52257 0.14854775 0.81551186 0.23547028 -0.6053389 -410.52257 0 48900 -410.52257 -410.52257 -0.18844369 -0.64555801 -0.117693 0.19791992 -410.52257 0 49000 -410.52257 -410.52257 -0.035948242 -0.056695717 -0.028904345 -0.022244665 -410.52257 0 49100 -410.52257 -410.52257 -0.00044550596 -0.00062254256 -0.00020205842 -0.00051191689 -410.52257 0 49148 -410.52257 -410.52257 -0.00015084419 -2.3257083e-05 -2.5121292e-05 -0.0004041542 -410.52257 0 Loop time of 0.432217 on 1 procs for 505 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.522555639 -410.522573459 -410.522573459 Force two-norm initial, final = 0.0832309 3.5694e-07 Force max component initial, final = 0.0507561 3.45608e-07 Final line search alpha, max atom move = 1 3.45608e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37675 | 0.37675 | 0.37675 | 0.0 | 87.17 Neigh | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.49 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 2.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.12 Other | | 0.04062 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49148 -410.52771 -410.52771 -15.117748 60.423967 -54.321878 -51.455334 -410.52771 0 49200 -410.52773 -410.52773 -0.92344168 -4.2273123 1.2629752 0.19401205 -410.52773 0 49300 -410.52773 -410.52773 0.058075342 -0.58978825 0.81035003 -0.046335758 -410.52773 0 49400 -410.52773 -410.52773 -0.0091251733 0.12561764 0.23247662 -0.38546978 -410.52773 0 49500 -410.52773 -410.52773 0.022224744 0.033035466 0.0068710257 0.026767741 -410.52773 0 49600 -410.52773 -410.52773 -0.00065970744 -0.00098690112 -0.00016016339 -0.00083205781 -410.52773 0 49700 -410.52773 -410.52773 2.1041509e-06 7.1994415e-06 -7.3572388e-06 6.4702502e-06 -410.52773 0 49723 -410.52773 -410.52773 7.8102958e-07 1.0972315e-06 1.009553e-06 2.3630427e-07 -410.52773 0 Loop time of 0.579536 on 1 procs for 575 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.527713241 -410.527730557 -410.527730557 Force two-norm initial, final = 0.0837105 1.46961e-09 Force max component initial, final = 0.0516695 9.382e-10 Final line search alpha, max atom move = 1 9.382e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47183 | 0.47183 | 0.47183 | 0.0 | 81.42 Neigh | 0.0037966 | 0.0037966 | 0.0037966 | 0.0 | 0.66 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.35 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.11 Other | | 0.08952 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49723 -410.53272 -410.53272 -14.655062 61.402237 -55.375514 -49.99191 -410.53272 0 49800 -410.53274 -410.53274 0.97418098 0.61537238 0.49450516 1.8126654 -410.53274 0 49900 -410.53274 -410.53274 -0.44829315 -0.82806228 -0.4822413 -0.034575875 -410.53274 0 50000 -410.53274 -410.53274 0.11972886 0.38446526 0.10050245 -0.12578112 -410.53274 0 50100 -410.53274 -410.53274 0.008719487 0.0046641409 0.022637207 -0.0011428867 -410.53274 0 50200 -410.53274 -410.53274 -3.7514951e-05 -4.6410846e-05 -2.0493134e-05 -4.5640873e-05 -410.53274 0 50300 -410.53274 -410.53274 -6.8523803e-07 -6.0116817e-07 -4.3918227e-06 2.9372768e-06 -410.53274 0 50400 -410.53274 -410.53274 -2.7383065e-10 -3.1006433e-11 -6.103585e-10 -1.8012701e-10 -410.53274 0 50408 -410.53274 -410.53274 -2.6946789e-09 -3.2107928e-09 -1.9076462e-09 -2.9655977e-09 -410.53274 0 Loop time of 0.494028 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.532724794 -410.532741474 -410.532741474 Force two-norm initial, final = 0.0840173 4.50264e-12 Force max component initial, final = 0.0525055 2.74539e-12 Final line search alpha, max atom move = 1 2.74539e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42072 | 0.42072 | 0.42072 | 0.0 | 85.16 Neigh | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.15 Comm | 0.016456 | 0.016456 | 0.016456 | 0.0 | 3.33 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.14 Other | | 0.05528 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50408 -410.53756 -410.53756 -14.113472 62.285709 -56.366118 -48.260008 -410.53756 0 50500 -410.53758 -410.53758 -0.0022715934 -0.01999146 0.0040679154 0.0091087645 -410.53758 0 50600 -410.53758 -410.53758 0.033751844 0.032124206 0.042070716 0.027060608 -410.53758 0 50660 -410.53758 -410.53758 0.0011653231 0.0037923068 0.00043971629 -0.00073605383 -410.53758 0 Loop time of 0.194114 on 1 procs for 252 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.537563664 -410.537579582 -410.537579582 Force two-norm initial, final = 0.084153 3.35438e-06 Force max component initial, final = 0.0532603 3.24258e-06 Final line search alpha, max atom move = 1 3.24258e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16458 | 0.16458 | 0.16458 | 0.0 | 84.79 Neigh | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.33 Comm | 0.0066881 | 0.0066881 | 0.0066881 | 0.0 | 3.45 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.14 Other | | 0.02187 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50660 -410.5422 -410.5422 -13.491322 63.073999 -57.2911 -46.256866 -410.5422 0 50700 -410.54222 -410.54222 -0.79309714 -1.0031795 -1.0540978 -0.32201408 -410.54222 0 50800 -410.54222 -410.54222 -0.12563706 -0.13827298 -0.15584946 -0.082788725 -410.54222 0 50879 -410.54222 -410.54222 0.011058274 0.012493187 0.011165994 0.0095156396 -410.54222 0 Loop time of 0.157746 on 1 procs for 219 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.542202633 -410.542217674 -410.542217674 Force two-norm initial, final = 0.0841253 1.76798e-05 Force max component initial, final = 0.0539338 1.06821e-05 Final line search alpha, max atom move = 1 1.06821e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13447 | 0.13447 | 0.13447 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051754 | 0.0051754 | 0.0051754 | 0.0 | 3.28 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.03 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.16 Other | | 0.01781 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50879 -410.54661 -410.54661 -12.781956 63.763774 -58.139079 -43.970564 -410.54661 0 50900 -410.54663 -410.54663 1.1257486 0.44142108 -1.4479345 4.3837593 -410.54663 0 51000 -410.54663 -410.54663 0.13929482 0.16700148 0.092206824 0.15867615 -410.54663 0 51100 -410.54663 -410.54663 -0.0052149381 0.0078899292 -0.00036027415 -0.02317447 -410.54663 0 51200 -410.54663 -410.54663 -0.00028339244 -0.00010444812 0.00010588709 -0.00085161628 -410.54663 0 51300 -410.54663 -410.54663 -7.2053157e-09 2.926753e-08 -6.9972028e-09 -4.3886274e-08 -410.54663 0 51383 -410.54663 -410.54663 1.3983106e-08 1.8887206e-08 9.6425095e-09 1.3419601e-08 -410.54663 0 Loop time of 0.462188 on 1 procs for 504 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546613979 -410.546628039 -410.546628039 Force two-norm initial, final = 0.0839337 2.22963e-11 Force max component initial, final = 0.0545231 1.6149e-11 Final line search alpha, max atom move = 1 1.6149e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41206 | 0.41206 | 0.41206 | 0.0 | 89.15 Neigh | 0.002913 | 0.002913 | 0.002913 | 0.0 | 0.63 Comm | 0.010937 | 0.010937 | 0.010937 | 0.0 | 2.37 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.10 Other | | 0.03573 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51383 -410.55083 -410.55083 -82.268723 17.959807 -72.984135 -191.78184 -410.55083 0 51400 -410.55094 -410.55094 51.385573 96.115697 53.325462 4.7155609 -410.55094 0 51500 -410.55103 -410.55103 -8.3715637 -6.2674436 -13.996136 -4.8511111 -410.55103 0 51600 -410.55104 -410.55104 -12.622984 -18.971509 -8.9238405 -9.9736011 -410.55104 0 51700 -410.55104 -410.55104 -0.057855874 -0.1402957 -0.029154458 -0.0041174687 -410.55104 0 51800 -410.55104 -410.55104 -0.0067218508 -0.0060964993 -0.006690856 -0.0073781972 -410.55104 0 51844 -410.55104 -410.55104 -0.00058790318 -0.0011360197 -0.0014239766 0.00079628684 -410.55104 0 Loop time of 0.375292 on 1 procs for 461 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.550825167 -410.551039228 -410.551039228 Force two-norm initial, final = 0.178632 1.71363e-06 Force max component initial, final = 0.163987 1.21751e-06 Final line search alpha, max atom move = 1 1.21751e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29178 | 0.29178 | 0.29178 | 0.0 | 77.75 Neigh | 0.03047 | 0.03047 | 0.03047 | 0.0 | 8.12 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 3.60 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.13 Other | | 0.03895 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51844 -410.55526 -410.55526 -0.11772397 73.540246 -57.993848 -15.89957 -410.55526 0 51900 -410.55527 -410.55527 0.37235855 0.38009952 0.41981838 0.31715776 -410.55527 0 52000 -410.55527 -410.55527 0.09641929 -0.32037258 0.34405177 0.26557868 -410.55527 0 52100 -410.55527 -410.55527 0.0014948377 -0.055864393 0.0098670947 0.050481812 -410.55527 0 52200 -410.55527 -410.55527 -3.9197992e-05 -0.001603131 0.0022999932 -0.00081445625 -410.55527 0 52282 -410.55527 -410.55527 1.1155365e-07 -1.8307733e-07 -2.2005517e-07 7.3779344e-07 -410.55527 0 Loop time of 0.307749 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.555262569 -410.555272741 -410.555272741 Force two-norm initial, final = 0.0820097 1.28253e-09 Force max component initial, final = 0.0628772 6.30822e-10 Final line search alpha, max atom move = 1 6.30822e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26283 | 0.26283 | 0.26283 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010197 | 0.010197 | 0.010197 | 0.0 | 3.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.15 Other | | 0.0342 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52282 -410.55917 -410.55917 -13.81248 64.151163 -61.510858 -44.077745 -410.55917 0 52300 -410.55918 -410.55918 -5.4707345 -15.487869 2.910974 -3.8353084 -410.55918 0 52400 -410.55918 -410.55918 -0.078173605 -0.26719712 0.044052912 -0.01137661 -410.55918 0 52500 -410.55918 -410.55918 -0.14443027 -0.30109381 -0.20769075 0.075493757 -410.55918 0 52600 -410.55918 -410.55918 -0.0014175635 -0.0032692774 -0.0012901261 0.00030671301 -410.55918 0 52629 -410.55918 -410.55918 0.0019654523 -0.00043667528 0.0024796014 0.0038534308 -410.55918 0 Loop time of 0.249861 on 1 procs for 347 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559172149 -410.559184604 -410.559184604 Force two-norm initial, final = 0.0856742 4.05399e-06 Force max component initial, final = 0.0548494 3.29474e-06 Final line search alpha, max atom move = 1 3.29474e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21303 | 0.21303 | 0.21303 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081954 | 0.0081954 | 0.0081954 | 0.0 | 3.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.14 Other | | 0.02819 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52629 -410.56275 -410.56275 -10.412066 65.982617 -61.619945 -35.59887 -410.56275 0 52700 -410.56276 -410.56276 0.58492678 0.65476068 0.42958749 0.67043217 -410.56276 0 52787 -410.56276 -410.56276 -0.040465856 -0.095655212 0.0069174939 -0.032659851 -410.56276 0 Loop time of 0.226749 on 1 procs for 158 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.562748656 -410.56275882 -410.56275882 Force two-norm initial, final = 0.0836732 9.07319e-05 Force max component initial, final = 0.0564148 8.17792e-05 Final line search alpha, max atom move = 1 8.17792e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20846 | 0.20846 | 0.20846 | 0.0 | 91.93 Neigh | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.28 Comm | 0.0039902 | 0.0039902 | 0.0039902 | 0.0 | 1.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.08 Other | | 0.01347 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52787 -410.56595 -410.56595 -9.3469632 66.019685 -62.107419 -31.953157 -410.56595 0 52800 -410.56596 -410.56596 -0.89862248 -0.69445485 -2.1441835 0.14277091 -410.56596 0 52900 -410.56596 -410.56596 0.0061649931 -0.070990167 0.11335395 -0.023868801 -410.56596 0 53000 -410.56596 -410.56596 0.006388558 0.014322582 -0.003710448 0.00855354 -410.56596 0 53100 -410.56596 -410.56596 0.00022085541 -0.0010810766 0.001267543 0.00047609984 -410.56596 0 53200 -410.56596 -410.56596 -5.7314918e-07 7.8973826e-07 -2.1144214e-06 -3.9476437e-07 -410.56596 0 53300 -410.56596 -410.56596 1.5766414e-08 2.3122205e-08 8.612328e-09 1.5564708e-08 -410.56596 0 53400 -410.56596 -410.56596 1.47197e-08 1.5593625e-08 1.3524234e-08 1.5041241e-08 -410.56596 0 53411 -410.56596 -410.56596 1.9428751e-08 2.337283e-08 1.9797392e-08 1.5116033e-08 -410.56596 0 Loop time of 0.545765 on 1 procs for 624 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565954332 -410.565963235 -410.565963235 Force two-norm initial, final = 0.0827527 2.95025e-11 Force max component initial, final = 0.056446 1.99822e-11 Final line search alpha, max atom move = 1 1.99822e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47122 | 0.47122 | 0.47122 | 0.0 | 86.34 Neigh | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.18 Comm | 0.013211 | 0.013211 | 0.013211 | 0.0 | 2.42 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.11 Other | | 0.05967 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53411 -410.56876 -410.56876 -8.1175273 66.121967 -62.521922 -27.952627 -410.56876 0 53500 -410.56877 -410.56877 -0.22317657 -0.38509106 -0.18651305 -0.09792561 -410.56877 0 53600 -410.56877 -410.56877 -0.10501349 -0.10809206 -0.17016021 -0.036788206 -410.56877 0 53700 -410.56877 -410.56877 -0.1573396 0.020118053 -0.28939977 -0.2027371 -410.56877 0 53800 -410.56877 -410.56877 -0.044458684 -0.023686636 -0.071170464 -0.038518951 -410.56877 0 53900 -410.56877 -410.56877 -0.00013247075 -0.00013695353 -0.00010056867 -0.00015989004 -410.56877 0 54000 -410.56877 -410.56877 -1.6292384e-06 -5.1285117e-07 -2.4588305e-06 -1.9160335e-06 -410.56877 0 54100 -410.56877 -410.56877 -1.1982037e-08 -4.6435179e-09 -1.728389e-08 -1.4018704e-08 -410.56877 0 54182 -410.56877 -410.56877 -1.2933875e-09 -1.4396843e-09 2.337658e-09 -4.778136e-09 -410.56877 0 Loop time of 0.601368 on 1 procs for 771 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568761243 -410.568768921 -410.568768921 Force two-norm initial, final = 0.0818588 5.88239e-12 Force max component initial, final = 0.0565331 4.08526e-12 Final line search alpha, max atom move = 1 4.08526e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53049 | 0.53049 | 0.53049 | 0.0 | 88.21 Neigh | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.15 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 2.67 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.12 Other | | 0.05312 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54182 -410.57114 -410.57114 -6.8437559 66.000893 -62.839391 -23.69277 -410.57114 0 54200 -410.57115 -410.57115 -0.46047379 -1.7408101 -0.53945602 0.89884473 -410.57115 0 54300 -410.57115 -410.57115 -0.11473584 -0.28487267 0.1762339 -0.23556876 -410.57115 0 54400 -410.57115 -410.57115 0.00010822852 0.0042077472 0.001864172 -0.0057472337 -410.57115 0 54500 -410.57115 -410.57115 1.6737784e-05 1.5155603e-05 4.9206007e-06 3.0137147e-05 -410.57115 0 54600 -410.57115 -410.57115 4.78434e-09 -1.1926055e-08 6.7364829e-09 1.9542592e-08 -410.57115 0 54700 -410.57115 -410.57115 -2.1714122e-09 2.7243526e-10 -1.3891049e-09 -5.3975669e-09 -410.57115 0 54763 -410.57115 -410.57115 3.457518e-10 5.232838e-09 3.9625177e-10 -4.5918344e-09 -410.57115 0 Loop time of 0.432346 on 1 procs for 581 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.571140784 -410.571147309 -410.571147309 Force two-norm initial, final = 0.0808632 6.51043e-12 Force max component initial, final = 0.0564293 4.47367e-12 Final line search alpha, max atom move = 1 4.47367e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34461 | 0.34461 | 0.34461 | 0.0 | 79.71 Neigh | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.21 Comm | 0.032316 | 0.032316 | 0.032316 | 0.0 | 7.47 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.13 Other | | 0.05382 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54763 -410.57327 -410.57327 -103.63976 0.94138953 -82.641984 -229.21869 -410.57327 0 54800 -410.57344 -410.57344 3.7053759 -16.337233 -12.909198 40.362558 -410.57344 0 54900 -410.57347 -410.57347 -0.46166079 -7.398509 2.4948015 3.5187251 -410.57347 0 55000 -410.57348 -410.57348 -0.19715703 -1.3069889 -2.3715592 3.0870771 -410.57348 0 55100 -410.57348 -410.57348 0.41528279 0.73576248 1.5335064 -1.0234205 -410.57348 0 55200 -410.57348 -410.57348 0.014872514 0.022829975 0.00086274975 0.020924818 -410.57348 0 55300 -410.57348 -410.57348 0.00030325409 0.00071786521 -0.00031319145 0.00050508851 -410.57348 0 55400 -410.57348 -410.57348 2.5249072e-06 9.2256197e-06 -1.2508995e-05 1.0858097e-05 -410.57348 0 55500 -410.57348 -410.57348 3.9773634e-10 2.6521113e-09 2.7016544e-10 -1.7290677e-09 -410.57348 0 55544 -410.57348 -410.57348 -4.2614121e-09 8.178742e-10 1.947243e-09 -1.5549354e-08 -410.57348 0 Loop time of 0.936909 on 1 procs for 781 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573267547 -410.573475971 -410.573475971 Force two-norm initial, final = 0.211188 1.5161e-11 Force max component initial, final = 0.195976 1.32947e-11 Final line search alpha, max atom move = 1 1.32947e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78179 | 0.78179 | 0.78179 | 0.0 | 83.44 Neigh | 0.024463 | 0.024463 | 0.024463 | 0.0 | 2.61 Comm | 0.051572 | 0.051572 | 0.051572 | 0.0 | 5.50 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.07811 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55544 -410.57525 -410.57525 -1.7077211 68.303269 -63.272283 -10.15415 -410.57525 0 55600 -410.57526 -410.57526 -0.32908054 -0.39329477 -0.37768012 -0.21626672 -410.57526 0 55700 -410.57526 -410.57526 -0.0051943087 -0.0098068712 -0.0038218243 -0.0019542306 -410.57526 0 55800 -410.57526 -410.57526 0.00035967343 0.00051252159 0.00039538257 0.00017111612 -410.57526 0 55900 -410.57526 -410.57526 -3.9035339e-08 5.9632888e-07 -8.6468633e-07 1.5125144e-07 -410.57526 0 56000 -410.57526 -410.57526 -1.5641998e-09 -1.9977629e-08 7.8651648e-09 7.4198652e-09 -410.57526 0 56014 -410.57526 -410.57526 -2.0492811e-10 -4.7377149e-09 7.3472185e-10 3.3882087e-09 -410.57526 0 Loop time of 0.306499 on 1 procs for 470 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575252465 -410.575256865 -410.575256865 Force two-norm initial, final = 0.0802219 6.91871e-12 Force max component initial, final = 0.0583934 4.05009e-12 Final line search alpha, max atom move = 1 4.05009e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25936 | 0.25936 | 0.25936 | 0.0 | 84.62 Neigh | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.32 Comm | 0.0098965 | 0.0098965 | 0.0098965 | 0.0 | 3.23 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.13 Other | | 0.03581 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56014 -410.57653 -410.57653 -4.7348028 64.791842 -64.219847 -14.776404 -410.57653 0 56100 -410.57653 -410.57653 -0.15384109 0.32271705 -0.54363629 -0.24060404 -410.57653 0 56200 -410.57653 -410.57653 0.37600188 0.56047973 0.17340737 0.39411852 -410.57653 0 56300 -410.57653 -410.57653 0.13599083 0.2618999 0.19726973 -0.051197158 -410.57653 0 56400 -410.57653 -410.57653 -0.034195609 -0.044011911 -0.023098307 -0.035476609 -410.57653 0 56500 -410.57653 -410.57653 2.0242999e-06 1.0689798e-05 1.03561e-05 -1.4972999e-05 -410.57653 0 56600 -410.57653 -410.57653 8.3105429e-09 3.1340074e-08 1.1882995e-08 -1.829144e-08 -410.57653 0 56700 -410.57653 -410.57653 2.03721e-08 1.8211379e-08 2.3598392e-08 1.930653e-08 -410.57653 0 56733 -410.57653 -410.57653 -1.1186279e-08 -1.2977517e-09 -1.8628292e-08 -1.3632793e-08 -410.57653 0 Loop time of 0.681836 on 1 procs for 719 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.576528188 -410.576532769 -410.576532769 Force two-norm initial, final = 0.0791441 1.99008e-11 Force max component initial, final = 0.0553913 1.59263e-11 Final line search alpha, max atom move = 1 1.59263e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53152 | 0.53152 | 0.53152 | 0.0 | 77.95 Neigh | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.23 Comm | 0.049603 | 0.049603 | 0.049603 | 0.0 | 7.27 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.09 Other | | 0.09838 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56733 -410.57727 -410.57727 -2.1822033 64.803909 -63.996028 -7.3544909 -410.57727 0 56800 -410.57727 -410.57727 -0.011817887 -0.53638809 0.260765 0.24016943 -410.57727 0 56900 -410.57727 -410.57727 0.08615149 0.25359526 -0.011892769 0.016751977 -410.57727 0 57000 -410.57727 -410.57727 0.28484275 0.25822436 0.29365482 0.30264909 -410.57727 0 57100 -410.57727 -410.57727 0.055342065 0.054673936 0.05412355 0.057228709 -410.57727 0 57143 -410.57727 -410.57727 -0.0037834605 -0.0058184857 -0.0019865202 -0.0035453757 -410.57727 0 Loop time of 0.246303 on 1 procs for 410 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577269808 -410.577273612 -410.577273612 Force two-norm initial, final = 0.0781916 6.31098e-06 Force max component initial, final = 0.0554015 4.97399e-06 Final line search alpha, max atom move = 1 4.97399e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21174 | 0.21174 | 0.21174 | 0.0 | 85.97 Neigh | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.27 Comm | 0.0079808 | 0.0079808 | 0.0079808 | 0.0 | 3.24 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.13 Other | | 0.02554 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57143 -410.57745 -410.57745 -0.53736824 64.027138 -63.869942 -1.7693008 -410.57745 0 57200 -410.57745 -410.57745 0.72596989 1.0885702 0.57559487 0.51374459 -410.57745 0 57300 -410.57745 -410.57745 -0.0043037783 -0.023278992 -0.047815331 0.058182988 -410.57745 0 57400 -410.57745 -410.57745 0.024117588 -0.02904763 0.03765808 0.063742316 -410.57745 0 57500 -410.57745 -410.57745 0.0011925606 -0.01287788 -0.0064094351 0.022864997 -410.57745 0 57600 -410.57745 -410.57745 2.1393486e-05 0.00099514853 -0.00066160013 -0.00026936795 -410.57745 0 57700 -410.57745 -410.57745 9.1032194e-08 2.5076518e-08 1.4503541e-07 1.0298465e-07 -410.57745 0 57781 -410.57745 -410.57745 -3.3229849e-09 -9.2017667e-09 -2.9146429e-09 2.147455e-09 -410.57745 0 Loop time of 0.420214 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.57745097 -410.577454507 -410.577454507 Force two-norm initial, final = 0.0773842 2.14271e-11 Force max component initial, final = 0.0547373 7.86622e-12 Final line search alpha, max atom move = 1 7.86622e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36083 | 0.36083 | 0.36083 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 3.24 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.14 Other | | 0.04507 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57781 -410.57717 -410.57717 0.86805151 -63.778788 63.506276 2.8766661 -410.57717 0 57800 -410.57717 -410.57717 -0.26790049 -0.31530759 -0.91930955 0.43091566 -410.57717 0 57900 -410.57717 -410.57717 -0.0027177961 -0.016078557 -0.034895752 0.042820922 -410.57717 0 57971 -410.57717 -410.57717 0.00032312863 -0.00026772896 0.00064339742 0.00059371743 -410.57717 0 Loop time of 0.114211 on 1 procs for 190 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577166403 -410.577169925 -410.577169925 Force two-norm initial, final = 0.07704 1.51092e-06 Force max component initial, final = 0.054525 5.50016e-07 Final line search alpha, max atom move = 1 5.50016e-07 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098217 | 0.098217 | 0.098217 | 0.0 | 86.00 Neigh | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.56 Comm | 0.0036228 | 0.0036228 | 0.0036228 | 0.0 | 3.17 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.03 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.13 Other | | 0.01154 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57971 -410.57633 -410.57633 2.5022742 -64.546537 63.656794 8.3965658 -410.57633 0 58000 -410.57633 -410.57633 0.065696988 -0.65053506 0.62319889 0.22442714 -410.57633 0 58100 -410.57633 -410.57633 -0.019165651 -0.16215065 -0.071578653 0.17623235 -410.57633 0 58200 -410.57633 -410.57633 0.0023344378 0.0017090957 0.0031700733 0.0021241445 -410.57633 0 58300 -410.57633 -410.57633 3.3150682e-08 3.3400006e-06 -2.2300906e-06 -1.010458e-06 -410.57633 0 58380 -410.57633 -410.57633 4.1379246e-09 -4.7116368e-08 -5.7347548e-09 6.5264897e-08 -410.57633 0 Loop time of 0.387252 on 1 procs for 409 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.576330618 -410.576334459 -410.576334459 Force two-norm initial, final = 0.0779162 9.18346e-11 Force max component initial, final = 0.0551813 5.57953e-11 Final line search alpha, max atom move = 1 5.57953e-11 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32044 | 0.32044 | 0.32044 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082588 | 0.0082588 | 0.0082588 | 0.0 | 2.13 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.10 Other | | 0.0581 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58380 -410.57497 -410.57497 5.244685 -64.400824 63.947923 16.186956 -410.57497 0 58400 -410.57497 -410.57497 -0.68295767 1.2288215 -2.6479233 -0.62977123 -410.57497 0 58500 -410.57497 -410.57497 -0.29415255 -0.21049725 -0.13868885 -0.53327154 -410.57497 0 58600 -410.57497 -410.57497 -0.32094418 -0.088506697 -0.47557052 -0.39875532 -410.57497 0 58700 -410.57497 -410.57497 -0.24399742 -0.22910973 -0.44514405 -0.057738469 -410.57497 0 58800 -410.57497 -410.57497 -0.00025272817 -0.00073775558 0.00027116285 -0.00029159179 -410.57497 0 58900 -410.57497 -410.57497 -5.4931793e-06 1.4868822e-05 -2.7417379e-05 -3.9309805e-06 -410.57497 0 59000 -410.57497 -410.57497 -3.769528e-08 -4.5145191e-07 3.3886324e-07 -4.9717177e-10 -410.57497 0 59100 -410.57497 -410.57497 7.3832904e-10 -1.9965926e-09 4.2198139e-09 -8.234183e-12 -410.57497 0 59195 -410.57497 -410.57497 2.2451521e-09 2.6456686e-09 1.7506141e-09 2.3391735e-09 -410.57497 0 Loop time of 0.893522 on 1 procs for 815 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.574969463 -410.574974204 -410.574974204 Force two-norm initial, final = 0.0789659 5.00199e-12 Force max component initial, final = 0.0550569 2.26195e-12 Final line search alpha, max atom move = 1 2.26195e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74777 | 0.74777 | 0.74777 | 0.0 | 83.69 Neigh | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 1.92 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.08 Other | | 0.1268 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59195 -410.5731 -410.5731 -0.33677933 -69.577224 62.476099 6.0907869 -410.5731 0 59200 -410.57311 -410.57311 8.2480572 6.5241586 16.341996 1.8780171 -410.57311 0 59300 -410.57311 -410.57311 0.12694084 0.34462595 -0.028839465 0.065036039 -410.57311 0 59333 -410.57311 -410.57311 -0.022585659 -0.017601142 -0.031357862 -0.018797973 -410.57311 0 Loop time of 0.097194 on 1 procs for 138 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573104847 -410.573109258 -410.573109258 Force two-norm initial, final = 0.0802766 3.61011e-05 Force max component initial, final = 0.0594825 2.68068e-05 Final line search alpha, max atom move = 1 2.68068e-05 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083981 | 0.083981 | 0.083981 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030148 | 0.0030148 | 0.0030148 | 0.0 | 3.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.15 Other | | 0.01003 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59333 -410.57075 -410.57075 16.173559 -59.92746 65.376437 43.0717 -410.57075 0 59400 -410.57078 -410.57078 3.5838314 24.512429 -13.319575 -0.44136012 -410.57078 0 59500 -410.57079 -410.57079 0.29208149 0.054622325 0.75745449 0.064167645 -410.57079 0 59600 -410.57079 -410.57079 -0.043088143 -0.015973416 -0.037284134 -0.076006878 -410.57079 0 59655 -410.57079 -410.57079 0.02200526 0.032351681 0.022797979 0.01086612 -410.57079 0 Loop time of 0.266313 on 1 procs for 322 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570749703 -410.570785788 -410.570785788 Force two-norm initial, final = 0.0848263 4.2287e-05 Force max component initial, final = 0.0558911 2.76604e-05 Final line search alpha, max atom move = 1 2.76604e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21197 | 0.21197 | 0.21197 | 0.0 | 79.59 Neigh | 0.013842 | 0.013842 | 0.013842 | 0.0 | 5.20 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 7.37 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.11 Other | | 0.02051 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59655 -410.56817 -410.56817 7.7270707 -65.961477 62.956513 26.186175 -410.56817 0 59700 -410.56818 -410.56818 -1.3768791 0.28718708 -2.9314417 -1.4863828 -410.56818 0 59800 -410.56818 -410.56818 -0.64477306 -1.4955911 0.012843655 -0.45157173 -410.56818 0 59900 -410.56818 -410.56818 -0.034846895 -0.011932842 -0.039810723 -0.05279712 -410.56818 0 60000 -410.56818 -410.56818 -0.06767244 -0.024595222 -0.16728629 -0.011135807 -410.56818 0 60100 -410.56818 -410.56818 -1.2845625e-05 -0.0010004255 0.00031029937 0.00065158925 -410.56818 0 60200 -410.56818 -410.56818 -1.245567e-08 -1.1821431e-07 -6.6787854e-08 1.4763515e-07 -410.56818 0 60300 -410.56818 -410.56818 3.9261084e-09 7.435792e-09 2.1621279e-09 2.1804054e-09 -410.56818 0 60312 -410.56818 -410.56818 7.716894e-10 1.0448214e-09 -3.8609224e-10 1.656339e-09 -410.56818 0 Loop time of 0.406549 on 1 procs for 657 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568169427 -410.568176422 -410.568176422 Force two-norm initial, final = 0.081498 2.84782e-12 Force max component initial, final = 0.0563935 1.41607e-12 Final line search alpha, max atom move = 1 1.41607e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35085 | 0.35085 | 0.35085 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013026 | 0.013026 | 0.013026 | 0.0 | 3.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.15 Other | | 0.04196 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60312 -410.56514 -410.56514 8.9669387 -66.099704 62.625124 30.375396 -410.56514 0 60400 -410.56515 -410.56515 0.084261088 0.37640717 0.11314692 -0.23677082 -410.56515 0 60500 -410.56515 -410.56515 0.022004298 0.024977152 0.021000438 0.020035304 -410.56515 0 60575 -410.56515 -410.56515 -0.00089140261 -0.0018202834 -0.00359609 0.0027421655 -410.56515 0 Loop time of 0.16343 on 1 procs for 263 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565140512 -410.565148706 -410.565148706 Force two-norm initial, final = 0.0825659 7.76021e-06 Force max component initial, final = 0.056512 3.07435e-06 Final line search alpha, max atom move = 1 3.07435e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14083 | 0.14083 | 0.14083 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053256 | 0.0053256 | 0.0053256 | 0.0 | 3.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.13 Other | | 0.01703 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60575 -410.56172 -410.56172 10.141975 -66.078894 62.220156 34.284661 -410.56172 0 60600 -410.56173 -410.56173 -0.47358746 -0.54513202 0.0041432997 -0.87977366 -410.56173 0 60700 -410.56173 -410.56173 -0.028698493 -0.052481652 0.01282952 -0.046443348 -410.56173 0 60800 -410.56173 -410.56173 -0.0013711424 -0.0018060371 -0.0006955565 -0.0016118336 -410.56173 0 60900 -410.56173 -410.56173 -6.1176014e-06 -7.4145701e-06 -4.6266555e-06 -6.3115785e-06 -410.56173 0 60933 -410.56173 -410.56173 -2.7027824e-08 8.6327443e-08 -1.2468459e-07 -4.2726329e-08 -410.56173 0 Loop time of 0.241164 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.561721713 -410.561731162 -410.561731162 Force two-norm initial, final = 0.0835651 1.67985e-10 Force max component initial, final = 0.0564946 1.06596e-10 Final line search alpha, max atom move = 1 1.06596e-10 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20624 | 0.20624 | 0.20624 | 0.0 | 85.52 Neigh | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.27 Comm | 0.0077829 | 0.0077829 | 0.0077829 | 0.0 | 3.23 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.14 Other | | 0.02608 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60933 -410.55794 -410.55794 11.235879 -65.92791 61.735082 37.900465 -410.55794 0 61000 -410.55795 -410.55795 0.011794635 0.51140612 0.73852411 -1.2145463 -410.55795 0 61100 -410.55795 -410.55795 -0.00099735473 0.0060235054 0.0051633199 -0.014178889 -410.55795 0 61200 -410.55795 -410.55795 0.00012446039 0.00013799534 0.00013728921 9.8096606e-05 -410.55795 0 61300 -410.55795 -410.55795 1.2558868e-08 -1.0628285e-07 -2.2848282e-07 3.7244228e-07 -410.55795 0 61350 -410.55795 -410.55795 1.222809e-08 9.596954e-09 1.5073198e-08 1.2014119e-08 -410.55795 0 Loop time of 0.450297 on 1 procs for 417 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.557941903 -410.557952634 -410.557952634 Force two-norm initial, final = 0.0844757 3.79585e-11 Force max component initial, final = 0.0563659 1.28865e-11 Final line search alpha, max atom move = 1 1.28865e-11 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39175 | 0.39175 | 0.39175 | 0.0 | 87.00 Neigh | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.20 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 6.37 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.02846 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61350 -410.55383 -410.55383 13.021086 -65.145996 61.321387 42.887868 -410.55383 0 61400 -410.55384 -410.55384 -0.24298813 -0.08097248 -0.60351845 -0.044473477 -410.55384 0 61500 -410.55384 -410.55384 0.22221152 0.78602393 -0.33383494 0.21444557 -410.55384 0 61600 -410.55384 -410.55384 -0.0028396511 -0.048471087 0.00052746798 0.039424666 -410.55384 0 61700 -410.55384 -410.55384 -0.027721565 -0.013631948 -0.031914755 -0.037617991 -410.55384 0 61800 -410.55384 -410.55384 5.4999177e-08 -2.1240103e-06 2.4947758e-06 -2.0576798e-07 -410.55384 0 61832 -410.55384 -410.55384 3.8742248e-07 -8.6116807e-06 6.0198076e-06 3.7541406e-06 -410.55384 0 Loop time of 0.708939 on 1 procs for 482 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.553832576 -410.553844823 -410.553844823 Force two-norm initial, final = 0.0856861 9.56434e-09 Force max component initial, final = 0.0556979 7.36323e-09 Final line search alpha, max atom move = 1 7.36323e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60069 | 0.60069 | 0.60069 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027135 | 0.027135 | 0.027135 | 0.0 | 3.83 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.012706 | 0.012706 | 0.012706 | 0.0 | 1.79 Other | | 0.06831 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61832 -410.54941 -410.54941 5.4234679 -70.413545 58.9464 27.737548 -410.54941 0 61900 -410.54942 -410.54942 1.1301251 1.7657599 -0.7672619 2.3918774 -410.54942 0 62000 -410.54942 -410.54942 -0.055500715 -0.045510873 -0.039016385 -0.081974888 -410.54942 0 62100 -410.54942 -410.54942 -0.023258787 -0.04781646 -0.046673006 0.024713104 -410.54942 0 62200 -410.54942 -410.54942 -0.0026900284 -0.042027148 0.035883593 -0.0019265303 -410.54942 0 62300 -410.54942 -410.54942 -6.2064228e-06 6.1279957e-07 -1.3364739e-05 -5.8673288e-06 -410.54942 0 62328 -410.54942 -410.54942 -9.2692966e-08 3.945484e-06 -4.1553434e-06 -6.8219438e-08 -410.54942 0 Loop time of 0.638032 on 1 procs for 496 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.549405491 -410.549416859 -410.549416859 Force two-norm initial, final = 0.0829143 7.30683e-09 Force max component initial, final = 0.060202 3.55257e-09 Final line search alpha, max atom move = 1 3.55257e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51664 | 0.51664 | 0.51664 | 0.0 | 80.97 Neigh | 0.0019202 | 0.0019202 | 0.0019202 | 0.0 | 0.30 Comm | 0.010497 | 0.010497 | 0.010497 | 0.0 | 1.65 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.07 Other | | 0.1084 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62328 -410.54472 -410.54472 65.099513 -30.577704 70.062769 155.81347 -410.54472 0 62400 -410.54482 -410.54482 11.039709 11.29409 3.369823 18.455213 -410.54482 0 62500 -410.54482 -410.54482 0.95785297 0.80314311 1.440314 0.63010178 -410.54482 0 62600 -410.54482 -410.54482 0.13625361 0.13726998 0.21681624 0.0546746 -410.54482 0 62700 -410.54482 -410.54482 0.016976844 -0.37677876 0.83390398 -0.40619469 -410.54482 0 62800 -410.54482 -410.54482 0.0026710483 0.0021520616 0.0025041479 0.0033569353 -410.54482 0 62900 -410.54482 -410.54482 0.0008144476 0.00049797878 0.0011490549 0.00079630912 -410.54482 0 62989 -410.54482 -410.54482 -2.0558554e-07 2.6752205e-06 -2.1931098e-06 -1.0988673e-06 -410.54482 0 Loop time of 0.814769 on 1 procs for 661 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.544724592 -410.544824942 -410.544824942 Force two-norm initial, final = 0.151319 4.7317e-09 Force max component initial, final = 0.133218 2.28749e-09 Final line search alpha, max atom move = 1 2.28749e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66632 | 0.66632 | 0.66632 | 0.0 | 81.78 Neigh | 0.010098 | 0.010098 | 0.010098 | 0.0 | 1.24 Comm | 0.043331 | 0.043331 | 0.043331 | 0.0 | 5.32 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.08 Other | | 0.09428 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62989 -410.54005 -410.54005 14.171146 -63.871154 58.613014 47.77158 -410.54005 0 63000 -410.54007 -410.54007 -3.3181418 -5.7155176 -0.62810068 -3.6108072 -410.54007 0 63100 -410.54007 -410.54007 -0.37806052 -1.7205038 1.2529105 -0.66658831 -410.54007 0 63200 -410.54007 -410.54007 -0.23754209 -0.14061576 0.0089178358 -0.58092835 -410.54007 0 63300 -410.54007 -410.54007 -0.032176181 0.038760545 -0.17667469 0.041385599 -410.54007 0 63400 -410.54007 -410.54007 0.0096868087 0.046015412 0.0050927977 -0.022047783 -410.54007 0 63500 -410.54007 -410.54007 1.1046123e-06 -1.9358526e-06 4.9644117e-06 2.8527761e-07 -410.54007 0 63575 -410.54007 -410.54007 -2.2849155e-07 -3.5998863e-07 4.0539472e-07 -7.3088074e-07 -410.54007 0 Loop time of 0.419494 on 1 procs for 586 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540052903 -410.540067982 -410.540067982 Force two-norm initial, final = 0.085792 7.94279e-10 Force max component initial, final = 0.0546112 6.2491e-10 Final line search alpha, max atom move = 1 6.2491e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36079 | 0.36079 | 0.36079 | 0.0 | 86.01 Neigh | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.38 Comm | 0.013017 | 0.013017 | 0.013017 | 0.0 | 3.10 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.14 Other | | 0.0434 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63575 -410.53508 -410.53508 14.855055 -63.154683 57.742551 49.977297 -410.53508 0 63600 -410.53509 -410.53509 -0.040214466 -0.0081347476 -0.27462614 0.16211749 -410.53509 0 63700 -410.53509 -410.53509 0.00016616996 0.026096937 0.23240855 -0.25800698 -410.53509 0 63800 -410.53509 -410.53509 -0.0080318949 0.0080584458 -0.01913696 -0.013017171 -410.53509 0 63900 -410.53509 -410.53509 -0.0012996124 -3.6139937e-05 -0.001079554 -0.0027831433 -410.53509 0 64000 -410.53509 -410.53509 -1.41905e-08 -5.1160452e-08 -8.0266672e-08 8.8855623e-08 -410.53509 0 64100 -410.53509 -410.53509 -1.7094431e-09 9.1993261e-10 -4.7889683e-09 -1.2592936e-09 -410.53509 0 64124 -410.53509 -410.53509 9.8937498e-09 2.7268173e-10 1.5146768e-08 1.42618e-08 -410.53509 0 Loop time of 0.7603 on 1 procs for 549 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535076323 -410.535092389 -410.535092389 Force two-norm initial, final = 0.0859898 1.82026e-11 Force max component initial, final = 0.0539992 1.29506e-11 Final line search alpha, max atom move = 1 1.29506e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63162 | 0.63162 | 0.63162 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040705 | 0.040705 | 0.040705 | 0.0 | 5.35 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.08 Other | | 0.08728 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64124 -410.52991 -410.52991 15.459216 -62.334005 56.803434 51.908219 -410.52991 0 64200 -410.52993 -410.52993 -2.1322919 -1.5410282 -4.4217279 -0.43411951 -410.52993 0 64300 -410.52993 -410.52993 0.039867776 -0.095217359 0.24576676 -0.03094607 -410.52993 0 64400 -410.52993 -410.52993 0.0041160875 -0.0011310089 -0.022202834 0.035682105 -410.52993 0 64500 -410.52993 -410.52993 -0.0094174032 -0.0016181003 -0.016708893 -0.0099252167 -410.52993 0 64600 -410.52993 -410.52993 -1.5094868e-06 8.4737996e-06 -1.3267425e-05 2.6516515e-07 -410.52993 0 64700 -410.52993 -410.52993 -7.3317001e-09 -8.622231e-10 1.4254037e-08 -3.5386915e-08 -410.52993 0 64800 -410.52993 -410.52993 -8.2399107e-10 -2.8307987e-09 2.0944503e-10 1.4938043e-10 -410.52993 0 64826 -410.52993 -410.52993 -4.4139485e-10 -1.1481701e-09 -3.7635022e-10 2.0033573e-10 -410.52993 0 Loop time of 0.500095 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529908833 -410.529925776 -410.529925776 Force two-norm initial, final = 0.08602 1.97204e-12 Force max component initial, final = 0.0532981 9.81796e-13 Final line search alpha, max atom move = 1 9.81796e-13 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42294 | 0.42294 | 0.42294 | 0.0 | 84.57 Neigh | 0.0041409 | 0.0041409 | 0.0041409 | 0.0 | 0.83 Comm | 0.016711 | 0.016711 | 0.016711 | 0.0 | 3.34 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.14 Other | | 0.05542 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64826 -410.52458 -410.52458 15.983155 -61.413548 55.797514 53.565498 -410.52458 0 64900 -410.5246 -410.5246 -1.2933654 -0.15079461 -3.6816978 -0.047603803 -410.5246 0 65000 -410.5246 -410.5246 -0.00066497677 -0.0095881539 0.0028676862 0.0047255374 -410.5246 0 65100 -410.5246 -410.5246 -2.3354527e-06 0.00010733521 -0.00016432633 4.9984753e-05 -410.5246 0 65200 -410.5246 -410.5246 -2.2774242e-07 -1.8988921e-07 -5.7942424e-07 8.6086182e-08 -410.5246 0 65222 -410.5246 -410.5246 -6.1074602e-08 -5.6449383e-08 -6.2077625e-08 -6.4696797e-08 -410.5246 0 Loop time of 0.53683 on 1 procs for 396 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524577522 -410.524595219 -410.524595219 Force two-norm initial, final = 0.0858755 1.09179e-10 Force max component initial, final = 0.0525116 5.53181e-11 Final line search alpha, max atom move = 1 5.53181e-11 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44069 | 0.44069 | 0.44069 | 0.0 | 82.09 Neigh | 0.0034976 | 0.0034976 | 0.0034976 | 0.0 | 0.65 Comm | 0.025045 | 0.025045 | 0.025045 | 0.0 | 4.67 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.07 Other | | 0.06713 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65222 -410.51911 -410.51911 16.42753 -60.397724 54.727395 54.952919 -410.51911 0 65300 -410.51913 -410.51913 -0.29396286 -0.58086703 -0.34646455 0.045443006 -410.51913 0 65400 -410.51913 -410.51913 0.00024776287 0.00089376863 -0.00092664831 0.0007761683 -410.51913 0 65500 -410.51913 -410.51913 1.5770396e-07 5.4643876e-05 -9.8141757e-05 4.3970993e-05 -410.51913 0 65600 -410.51913 -410.51913 -4.5321728e-09 2.8999598e-08 7.2491367e-09 -4.9845253e-08 -410.51913 0 65618 -410.51913 -410.51913 -1.3368302e-08 -3.1585799e-08 -9.5913445e-09 1.0722389e-09 -410.51913 0 Loop time of 0.270357 on 1 procs for 396 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519108861 -410.51912718 -410.51912718 Force two-norm initial, final = 0.085552 3.11729e-11 Force max component initial, final = 0.0516437 2.70095e-11 Final line search alpha, max atom move = 1 2.70095e-11 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22866 | 0.22866 | 0.22866 | 0.0 | 84.58 Neigh | 0.0028408 | 0.0028408 | 0.0028408 | 0.0 | 1.05 Comm | 0.008868 | 0.008868 | 0.008868 | 0.0 | 3.28 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.13 Other | | 0.02956 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65618 -410.51353 -410.51353 16.795982 -59.290578 53.59777 56.080752 -410.51353 0 65700 -410.51355 -410.51355 1.849117 3.1583977 3.7734815 -1.3845281 -410.51355 0 65800 -410.51355 -410.51355 0.018610388 -0.034907565 -0.059659743 0.15039847 -410.51355 0 65900 -410.51355 -410.51355 9.561856e-07 3.7754851e-05 0.00074369103 -0.00077857732 -410.51355 0 66000 -410.51355 -410.51355 1.2797829e-06 -0.00012014233 9.6870612e-05 2.7111063e-05 -410.51355 0 66100 -410.51355 -410.51355 5.9537489e-09 -1.7825606e-08 5.6433189e-09 3.0043534e-08 -410.51355 0 66110 -410.51355 -410.51355 2.0183675e-08 4.1020564e-09 3.0933438e-08 2.551553e-08 -410.51355 0 Loop time of 0.315596 on 1 procs for 492 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513528631 -410.513547434 -410.513547434 Force two-norm initial, final = 0.085051 3.82676e-11 Force max component initial, final = 0.0506976 2.64497e-11 Final line search alpha, max atom move = 1 2.64497e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27007 | 0.27007 | 0.27007 | 0.0 | 85.57 Neigh | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.40 Comm | 0.010247 | 0.010247 | 0.010247 | 0.0 | 3.25 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.14 Other | | 0.03349 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66110 -410.50786 -410.50786 17.090784 -58.096443 52.412241 56.956553 -410.50786 0 66200 -410.50788 -410.50788 1.0235485 1.3756263 1.6038276 0.091191731 -410.50788 0 66300 -410.50788 -410.50788 0.00031309217 0.0015735642 -0.00047096437 -0.00016332332 -410.50788 0 66400 -410.50788 -410.50788 -0.00019743175 -0.00045487873 0.00078473885 -0.00092215536 -410.50788 0 66500 -410.50788 -410.50788 4.3180245e-08 3.3895219e-08 5.4194255e-08 4.1451261e-08 -410.50788 0 66600 -410.50788 -410.50788 -6.6600794e-09 -1.1544585e-08 -7.3621308e-09 -1.0735223e-09 -410.50788 0 66630 -410.50788 -410.50788 -2.2367673e-09 6.8335087e-09 4.3210873e-09 -1.7864898e-08 -410.50788 0 Loop time of 0.319162 on 1 procs for 520 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507861867 -410.507881016 -410.507881016 Force two-norm initial, final = 0.0843732 1.76594e-11 Force max component initial, final = 0.0496772 1.52757e-11 Final line search alpha, max atom move = 1 1.52757e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27241 | 0.27241 | 0.27241 | 0.0 | 85.35 Neigh | 0.0028923 | 0.0028923 | 0.0028923 | 0.0 | 0.91 Comm | 0.010411 | 0.010411 | 0.010411 | 0.0 | 3.26 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.14 Other | | 0.03291 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66630 -410.50213 -410.50213 17.312483 -56.819717 51.172803 57.584364 -410.50213 0 66700 -410.50215 -410.50215 0.34175195 -0.50123038 -1.5413435 3.0678297 -410.50215 0 66800 -410.50215 -410.50215 -0.00031083577 3.8913164e-05 -5.6945403e-05 -0.00091447507 -410.50215 0 66875 -410.50215 -410.50215 0.00094352032 0.0011275168 0.0020833032 -0.00038025911 -410.50215 0 Loop time of 0.163292 on 1 procs for 245 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502132814 -410.502152166 -410.502152166 Force two-norm initial, final = 0.0835177 2.05378e-06 Force max component initial, final = 0.0492399 1.78138e-06 Final line search alpha, max atom move = 1 1.78138e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13712 | 0.13712 | 0.13712 | 0.0 | 83.97 Neigh | 0.0031197 | 0.0031197 | 0.0031197 | 0.0 | 1.91 Comm | 0.0054059 | 0.0054059 | 0.0054059 | 0.0 | 3.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.14 Other | | 0.01739 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66875 -410.49636 -410.49636 17.464449 -55.463617 49.884923 57.97204 -410.49636 0 66900 -410.49638 -410.49638 3.505647 13.805321 -0.092303068 -3.1960766 -410.49638 0 67000 -410.49638 -410.49638 0.035358839 -0.10725835 0.035986895 0.17734797 -410.49638 0 67100 -410.49638 -410.49638 -0.49861183 -0.61793708 -0.27876831 -0.59913011 -410.49638 0 67200 -410.49638 -410.49638 0.011634678 0.07112768 0.06608814 -0.10231179 -410.49638 0 67300 -410.49638 -410.49638 -0.00019062965 7.3616769e-05 -0.00024816931 -0.0003973364 -410.49638 0 67400 -410.49638 -410.49638 -6.9873303e-06 -0.00015199232 -6.5829248e-05 0.00019685957 -410.49638 0 67500 -410.49638 -410.49638 3.5624421e-07 5.5494003e-07 5.3851496e-08 4.5994111e-07 -410.49638 0 67543 -410.49638 -410.49638 -9.8352044e-09 -3.2179709e-08 -1.2615742e-09 3.93567e-09 -410.49638 0 Loop time of 0.590434 on 1 procs for 668 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49636488 -410.496384295 -410.496384295 Force two-norm initial, final = 0.0824878 3.97052e-11 Force max component initial, final = 0.0495721 2.75186e-11 Final line search alpha, max atom move = 1 2.75186e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49071 | 0.49071 | 0.49071 | 0.0 | 83.11 Neigh | 0.0033107 | 0.0033107 | 0.0033107 | 0.0 | 0.56 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 2.50 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.08091 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67543 -410.49058 -410.49058 17.5468 -54.035576 48.545825 58.130152 -410.49058 0 67600 -410.4906 -410.4906 -0.39518401 -0.3480371 -0.45826197 -0.37925297 -410.4906 0 67700 -410.4906 -410.4906 0.00025478342 -0.0082050141 0.0014751881 0.0074941763 -410.4906 0 67800 -410.4906 -410.4906 1.7573424e-06 -1.5287679e-05 -4.474562e-05 6.5305327e-05 -410.4906 0 67900 -410.4906 -410.4906 1.7955387e-09 -6.1633013e-09 4.6057894e-08 -3.4507976e-08 -410.4906 0 68000 -410.4906 -410.4906 -2.6100245e-08 -3.4760199e-08 -1.9766108e-08 -2.3774428e-08 -410.4906 0 68094 -410.4906 -410.4906 -3.4773098e-10 2.3242293e-10 -2.7605446e-10 -9.995614e-10 -410.4906 0 Loop time of 0.35292 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490580608 -410.490599951 -410.490599951 Force two-norm initial, final = 0.0812869 1.61174e-12 Force max component initial, final = 0.0497079 8.54725e-13 Final line search alpha, max atom move = 1 8.54725e-13 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30146 | 0.30146 | 0.30146 | 0.0 | 85.42 Neigh | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 0.56 Comm | 0.01158 | 0.01158 | 0.01158 | 0.0 | 3.28 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.14 Other | | 0.03733 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68094 -410.4848 -410.4848 17.564244 -52.536373 47.164423 58.064681 -410.4848 0 68100 -410.48482 -410.48482 9.327359 -7.5080476 32.177732 3.3123928 -410.48482 0 68200 -410.48482 -410.48482 0.026545684 0.094118365 0.14636685 -0.16084817 -410.48482 0 68300 -410.48482 -410.48482 -0.00067231481 0.0013270916 0.0031105203 -0.0064545562 -410.48482 0 68400 -410.48482 -410.48482 -0.0001775813 -0.00025611436 -9.8689852e-05 -0.00017793968 -410.48482 0 68500 -410.48482 -410.48482 -1.442135e-07 -1.782086e-07 -1.0267743e-07 -1.5175448e-07 -410.48482 0 68600 -410.48482 -410.48482 -1.0578011e-08 -3.5797829e-09 9.2644489e-09 -3.7418698e-08 -410.48482 0 68692 -410.48482 -410.48482 -2.3637693e-10 -1.4412414e-09 -1.0497557e-09 1.7818663e-09 -410.48482 0 Loop time of 0.395906 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484801654 -410.484820806 -410.484820806 Force two-norm initial, final = 0.079919 2.55485e-12 Force max component initial, final = 0.0496526 1.52369e-12 Final line search alpha, max atom move = 1 1.52369e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33715 | 0.33715 | 0.33715 | 0.0 | 85.16 Neigh | 0.0028777 | 0.0028777 | 0.0028777 | 0.0 | 0.73 Comm | 0.01307 | 0.01307 | 0.01307 | 0.0 | 3.30 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.15 Other | | 0.04209 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68692 -410.47905 -410.47905 18.159246 -50.956645 46.258375 59.176006 -410.47905 0 68700 -410.47906 -410.47906 3.8219454 6.5494281 -0.38147293 5.297881 -410.47906 0 68800 -410.47907 -410.47907 2.482956 2.4515312 4.7303602 0.26697643 -410.47907 0 68900 -410.47907 -410.47907 0.32000007 0.20254378 -0.090388702 0.84784512 -410.47907 0 69000 -410.47907 -410.47907 0.070689576 0.13753977 0.090152336 -0.015623381 -410.47907 0 69100 -410.47907 -410.47907 7.1370066e-05 -0.0019090883 0.0016075089 0.00051568961 -410.47907 0 69170 -410.47907 -410.47907 -8.972115e-07 -7.2803752e-06 4.1100794e-06 4.7866137e-07 -410.47907 0 Loop time of 0.320181 on 1 procs for 478 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479049216 -410.479068601 -410.479068601 Force two-norm initial, final = 0.0793771 9.42636e-09 Force max component initial, final = 0.0506036 6.22607e-09 Final line search alpha, max atom move = 1 6.22607e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27497 | 0.27497 | 0.27497 | 0.0 | 85.88 Neigh | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.60 Comm | 0.010019 | 0.010019 | 0.010019 | 0.0 | 3.13 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.05 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.13 Other | | 0.03268 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69170 -410.47334 -410.47334 17.388331 -49.335785 44.256907 57.243871 -410.47334 0 69200 -410.47336 -410.47336 3.0702271 6.2238002 -2.5471973 5.5340784 -410.47336 0 69300 -410.47336 -410.47336 -0.086008296 0.56356461 0.10702 -0.92860949 -410.47336 0 69400 -410.47336 -410.47336 0.013531038 0.21385894 0.054419917 -0.22768575 -410.47336 0 69500 -410.47336 -410.47336 0.0077400692 -0.071341764 0.14104198 -0.04648001 -410.47336 0 69600 -410.47336 -410.47336 -7.5338651e-05 -0.00023107859 8.7332161e-05 -8.2269529e-05 -410.47336 0 69700 -410.47336 -410.47336 2.263861e-10 -2.1021508e-07 2.1716109e-07 -6.2668532e-09 -410.47336 0 69800 -410.47336 -410.47336 -3.858083e-09 -5.6236811e-09 -3.250033e-09 -2.7005347e-09 -410.47336 0 69839 -410.47336 -410.47336 -6.0266784e-09 -7.4890915e-09 -7.0486473e-09 -3.5422965e-09 -410.47336 0 Loop time of 0.573675 on 1 procs for 669 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473344312 -410.473362578 -410.473362578 Force two-norm initial, final = 0.0766564 1.0454e-11 Force max component initial, final = 0.048952 6.40463e-12 Final line search alpha, max atom move = 1 6.40463e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51084 | 0.51084 | 0.51084 | 0.0 | 89.05 Neigh | 0.0026102 | 0.0026102 | 0.0026102 | 0.0 | 0.45 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.45 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.11 Other | | 0.04547 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69839 -410.4677 -410.4677 16.54142 -47.669144 42.211496 55.081908 -410.4677 0 69900 -410.46772 -410.46772 0.023124091 -0.018497616 -0.29114259 0.37901248 -410.46772 0 70000 -410.46772 -410.46772 -0.00014719965 -0.00028296901 -4.5158685e-05 -0.00011347127 -410.46772 0 70061 -410.46772 -410.46772 7.1470325e-05 0.00010685388 0.00010700794 5.4915754e-07 -410.46772 0 Loop time of 0.180959 on 1 procs for 222 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467702861 -410.467720016 -410.467720016 Force two-norm initial, final = 0.0737628 1.38067e-07 Force max component initial, final = 0.0471038 9.15078e-08 Final line search alpha, max atom move = 1 9.15078e-08 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14853 | 0.14853 | 0.14853 | 0.0 | 82.08 Neigh | 0.002573 | 0.002573 | 0.002573 | 0.0 | 1.42 Comm | 0.0050845 | 0.0050845 | 0.0050845 | 0.0 | 2.81 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.12 Other | | 0.02451 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70061 -410.46214 -410.46214 15.619658 -45.959003 40.122628 52.695351 -410.46214 0 70100 -410.46216 -410.46216 -0.31924879 -0.42378409 -0.11960801 -0.41435428 -410.46216 0 70200 -410.46216 -410.46216 0.011660771 0.48634632 -0.46659677 0.01523276 -410.46216 0 70300 -410.46216 -410.46216 0.050159805 -0.022469545 0.39045353 -0.21750457 -410.46216 0 70400 -410.46216 -410.46216 0.024261225 -0.098182385 0.12634894 0.044617124 -410.46216 0 70500 -410.46216 -410.46216 -0.0026583217 -0.0048448 -0.0022680301 -0.00086213507 -410.46216 0 70600 -410.46216 -410.46216 -0.0068971628 -0.0075813011 -0.012426739 -0.00068344841 -410.46216 0 70700 -410.46216 -410.46216 -0.00046055928 -0.0015449228 0.00016829562 -5.0507093e-06 -410.46216 0 70800 -410.46216 -410.46216 -6.3823673e-07 -9.9792981e-05 -7.9419858e-05 0.00017729813 -410.46216 0 70900 -410.46216 -410.46216 -1.3134854e-08 -2.0037769e-08 -2.4114694e-11 -1.9342679e-08 -410.46216 0 70986 -410.46216 -410.46216 1.1153519e-09 1.8939285e-09 9.5169469e-10 5.0043265e-10 -410.46216 0 Loop time of 0.597278 on 1 procs for 925 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462141378 -410.462157429 -410.462157429 Force two-norm initial, final = 0.0707009 2.39037e-12 Force max component initial, final = 0.0450635 1.61971e-12 Final line search alpha, max atom move = 1 1.61971e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51648 | 0.51648 | 0.51648 | 0.0 | 86.47 Neigh | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 0.32 Comm | 0.018491 | 0.018491 | 0.018491 | 0.0 | 3.10 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.13 Other | | 0.05952 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70986 -410.45668 -410.45668 13.813993 -44.229757 37.338671 48.333064 -410.45668 0 71000 -410.45669 -410.45669 0.3864535 2.515916 -0.95232763 -0.4042279 -410.45669 0 71100 -410.45669 -410.45669 -0.10628709 -0.1034027 -0.081666858 -0.1337917 -410.45669 0 71200 -410.45669 -410.45669 0.044680938 0.03297739 0.064329094 0.03673633 -410.45669 0 71237 -410.45669 -410.45669 0.00036824254 0.0057830403 0.00022753272 -0.0049058454 -410.45669 0 Loop time of 0.220667 on 1 procs for 251 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456675244 -410.456689942 -410.456689942 Force two-norm initial, final = 0.0662512 1.38753e-05 Force max component initial, final = 0.0413334 4.94576e-06 Final line search alpha, max atom move = 1 4.94576e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17931 | 0.17931 | 0.17931 | 0.0 | 81.26 Neigh | 0.0044799 | 0.0044799 | 0.0044799 | 0.0 | 2.03 Comm | 0.018894 | 0.018894 | 0.018894 | 0.0 | 8.56 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.11 Other | | 0.01769 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71237 -410.45132 -410.45132 17.121184 -42.318404 38.683826 54.998128 -410.45132 0 71300 -410.45134 -410.45134 -0.58541293 -1.0232235 0.36694793 -1.0999633 -410.45134 0 71400 -410.45134 -410.45134 0.15433237 0.10421559 -0.19450266 0.55328417 -410.45134 0 71500 -410.45134 -410.45134 0.0028625004 0.00026929989 0.0038501969 0.0044680044 -410.45134 0 71527 -410.45134 -410.45134 -0.012298407 -0.0066722491 -0.011994663 -0.01822831 -410.45134 0 Loop time of 0.205452 on 1 procs for 290 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451320679 -410.451337394 -410.451337394 Force two-norm initial, final = 0.0696475 2.1779e-05 Force max component initial, final = 0.0470337 1.55884e-05 Final line search alpha, max atom move = 1 1.55884e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17167 | 0.17167 | 0.17167 | 0.0 | 83.56 Neigh | 0.0044703 | 0.0044703 | 0.0044703 | 0.0 | 2.18 Comm | 0.0068073 | 0.0068073 | 0.0068073 | 0.0 | 3.31 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.13 Other | | 0.02217 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71527 -410.44611 -410.44611 20.484073 -40.304291 40.050204 61.706305 -410.44611 0 71600 -410.44613 -410.44613 1.8113656 4.5352092 -0.79679322 1.6956808 -410.44613 0 71700 -410.44613 -410.44613 1.8383982 -0.98634637 2.4393456 4.0621952 -410.44613 0 71800 -410.44613 -410.44613 -0.23209633 -0.17024204 0.056379673 -0.58242663 -410.44613 0 71900 -410.44613 -410.44613 0.014782863 0.14055414 -0.12213952 0.025933976 -410.44613 0 72000 -410.44613 -410.44613 -0.014175678 0.0055182396 -0.042136688 -0.0059085872 -410.44613 0 72100 -410.44613 -410.44613 -1.0523368e-06 -7.5458084e-05 -3.7743264e-05 0.00011004434 -410.44613 0 72200 -410.44613 -410.44613 1.850398e-05 3.1432491e-05 1.402642e-05 1.005303e-05 -410.44613 0 72300 -410.44613 -410.44613 1.8819179e-08 -2.1448387e-07 3.1323051e-07 -4.2289095e-08 -410.44613 0 72400 -410.44613 -410.44613 -1.506525e-08 -1.5292295e-08 -1.1868861e-08 -1.8034593e-08 -410.44613 0 72445 -410.44613 -410.44613 1.7661666e-09 8.1713042e-10 1.9090176e-09 2.5723519e-09 -410.44613 0 Loop time of 0.637697 on 1 procs for 918 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446105532 -410.446128252 -410.446128252 Force two-norm initial, final = 0.0733985 3.12199e-12 Force max component initial, final = 0.0527713 2.19984e-12 Final line search alpha, max atom move = 1 2.19984e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53689 | 0.53689 | 0.53689 | 0.0 | 84.19 Neigh | 0.0038562 | 0.0038562 | 0.0038562 | 0.0 | 0.60 Comm | 0.019071 | 0.019071 | 0.019071 | 0.0 | 2.99 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.12 Other | | 0.07692 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72445 -410.44108 -410.44108 43.133661 -37.479396 56.826147 110.05423 -410.44108 0 72500 -410.44113 -410.44113 0.95375397 1.1045256 0.97690633 0.77983 -410.44113 0 72600 -410.44113 -410.44113 -0.1001814 0.11766895 -0.39446598 -0.023747176 -410.44113 0 72700 -410.44113 -410.44113 -0.0085105337 -0.17817129 0.23475123 -0.082111551 -410.44113 0 72800 -410.44113 -410.44113 0.11309529 0.11062945 0.11709914 0.11155727 -410.44113 0 72900 -410.44113 -410.44113 -1.5472612e-05 0.00051899136 -8.7128579e-05 -0.00047828062 -410.44113 0 72902 -410.44113 -410.44113 -0.0015383753 -0.0014221817 -0.0019019495 -0.0012909947 -410.44113 0 Loop time of 0.307557 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441079916 -410.4411271 -410.4411271 Force two-norm initial, final = 0.112769 2.33158e-06 Force max component initial, final = 0.0941211 1.62661e-06 Final line search alpha, max atom move = 1 1.62661e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25793 | 0.25793 | 0.25793 | 0.0 | 83.86 Neigh | 0.0062299 | 0.0062299 | 0.0062299 | 0.0 | 2.03 Comm | 0.010264 | 0.010264 | 0.010264 | 0.0 | 3.34 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.15 Other | | 0.0326 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72902 -410.43626 -410.43626 13.827882 -36.275492 31.971126 45.788013 -410.43626 0 73000 -410.43627 -410.43627 0.44397481 0.34273052 0.48814601 0.50104791 -410.43627 0 73100 -410.43627 -410.43627 0.4624766 0.032553005 0.83798608 0.51689071 -410.43627 0 73200 -410.43627 -410.43627 0.19978528 -0.056617627 0.44494391 0.21102955 -410.43627 0 73300 -410.43627 -410.43627 0.0070115517 0.0082856875 0.0099843856 0.002764582 -410.43627 0 73400 -410.43627 -410.43627 6.6082293e-07 1.0030999e-06 3.587854e-07 6.2058348e-07 -410.43627 0 73500 -410.43627 -410.43627 -1.9890923e-08 1.6560822e-08 -1.2172093e-08 -6.4061497e-08 -410.43627 0 73575 -410.43627 -410.43627 2.1836983e-09 6.068891e-09 4.6812746e-09 -4.1990707e-09 -410.43627 0 Loop time of 0.614132 on 1 procs for 673 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.436261821 -410.436273656 -410.436273656 Force two-norm initial, final = 0.0585497 7.70548e-12 Force max component initial, final = 0.0391603 5.19063e-12 Final line search alpha, max atom move = 1 5.19063e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54026 | 0.54026 | 0.54026 | 0.0 | 87.97 Neigh | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.31 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 4.02 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.11 Other | | 0.04649 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73575 -410.43158 -410.43158 12.1259 -34.329561 29.336969 41.370291 -410.43158 0 73600 -410.43159 -410.43159 -1.4244797 0.49098412 -1.9218122 -2.842611 -410.43159 0 73700 -410.43159 -410.43159 -0.49362187 -0.19909495 -0.45689731 -0.82487335 -410.43159 0 73800 -410.43159 -410.43159 -0.074992485 -0.14582691 -0.047035946 -0.032114597 -410.43159 0 73900 -410.43159 -410.43159 -0.037257986 -0.0014833434 -0.059286467 -0.051004148 -410.43159 0 74000 -410.43159 -410.43159 0.0031159094 0.0042241319 0.0031961818 0.0019274144 -410.43159 0 74001 -410.43159 -410.43159 -0.003722314 -0.00070340302 -0.0031069917 -0.0073565472 -410.43159 0 Loop time of 0.293556 on 1 procs for 426 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431577614 -410.431587869 -410.431587869 Force two-norm initial, final = 0.0539409 8.16704e-06 Force max component initial, final = 0.0353824 6.29169e-06 Final line search alpha, max atom move = 1 6.29169e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24924 | 0.24924 | 0.24924 | 0.0 | 84.90 Neigh | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.65 Comm | 0.0097437 | 0.0097437 | 0.0097437 | 0.0 | 3.32 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.15 Other | | 0.03215 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74001 -410.42707 -410.42707 12.809544 -32.304795 28.637934 42.095494 -410.42707 0 74100 -410.42708 -410.42708 0.050039578 -0.034269226 -0.026536182 0.21092414 -410.42708 0 74200 -410.42708 -410.42708 -0.00076683319 -0.0088351368 0.02143709 -0.014902452 -410.42708 0 74300 -410.42708 -410.42708 4.7843013e-05 8.838875e-05 0.00040153478 -0.00034639449 -410.42708 0 74400 -410.42708 -410.42708 -3.878938e-05 -3.9862234e-05 -4.2879108e-05 -3.3626798e-05 -410.42708 0 74413 -410.42708 -410.42708 -3.8277718e-08 -6.7722513e-07 -5.2447875e-07 1.0868707e-06 -410.42708 0 Loop time of 0.312378 on 1 procs for 412 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427071348 -410.4270816 -410.4270816 Force two-norm initial, final = 0.0530651 1.68431e-09 Force max component initial, final = 0.0360029 9.29555e-10 Final line search alpha, max atom move = 1 9.29555e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27249 | 0.27249 | 0.27249 | 0.0 | 87.23 Neigh | 0.0025563 | 0.0025563 | 0.0025563 | 0.0 | 0.82 Comm | 0.0087593 | 0.0087593 | 0.0087593 | 0.0 | 2.80 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.13 Other | | 0.02809 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74413 -410.42276 -410.42276 15.662765 -30.164888 29.682297 47.470887 -410.42276 0 74500 -410.42277 -410.42277 -1.8303789 -3.1896516 0.53623923 -2.8377242 -410.42277 0 74600 -410.42277 -410.42277 -0.3159608 -0.38748 -0.49280966 -0.06759275 -410.42277 0 74700 -410.42277 -410.42277 0.0025586861 0.0015341246 0.0038285512 0.0023133824 -410.42277 0 74800 -410.42277 -410.42277 -5.6639325e-05 0.00032311157 0.00034135098 -0.00083438052 -410.42277 0 74900 -410.42277 -410.42277 -1.2956315e-08 -3.0470908e-08 -2.9817365e-08 2.1419327e-08 -410.42277 0 74973 -410.42277 -410.42277 3.1574565e-09 -6.6914738e-09 2.52125e-09 1.3642593e-08 -410.42277 0 Loop time of 0.402694 on 1 procs for 560 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422760271 -410.422772979 -410.422772979 Force two-norm initial, final = 0.0558117 1.32528e-11 Force max component initial, final = 0.0406007 1.1668e-11 Final line search alpha, max atom move = 1 1.1668e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34026 | 0.34026 | 0.34026 | 0.0 | 84.50 Neigh | 0.0039444 | 0.0039444 | 0.0039444 | 0.0 | 0.98 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 3.30 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.14 Other | | 0.04456 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74973 -410.41867 -410.41867 20.005369 -27.88767 31.901049 56.002728 -410.41867 0 75000 -410.4187 -410.4187 -0.763155 6.2548942 -2.0644096 -6.4799496 -410.4187 0 75100 -410.41871 -410.41871 -1.3956314 -2.4019348 -1.2625274 -0.52243203 -410.41871 0 75200 -410.41871 -410.41871 1.6589891 1.2724803 1.8854104 1.8190767 -410.41871 0 75300 -410.41871 -410.41871 -0.072655121 -0.27103019 0.046642803 0.0064220283 -410.41871 0 75400 -410.41871 -410.41871 -6.6524346e-05 0.0005058277 -0.00019085886 -0.00051454187 -410.41871 0 75500 -410.41871 -410.41871 0.00020595532 0.00016238659 0.00034539467 0.0001100847 -410.41871 0 75600 -410.41871 -410.41871 1.4285935e-06 1.1312919e-06 1.6150831e-06 1.5394055e-06 -410.41871 0 75700 -410.41871 -410.41871 3.8584504e-08 -5.7974326e-08 1.0330316e-07 7.0424673e-08 -410.41871 0 75740 -410.41871 -410.41871 2.360792e-08 1.4520742e-08 2.5097507e-08 3.1205511e-08 -410.41871 0 Loop time of 0.553676 on 1 procs for 767 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418668669 -410.418713661 -410.418713661 Force two-norm initial, final = 0.0614553 3.79657e-11 Force max component initial, final = 0.0478986 2.66892e-11 Final line search alpha, max atom move = 1 2.66892e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47526 | 0.47526 | 0.47526 | 0.0 | 85.84 Neigh | 0.0076914 | 0.0076914 | 0.0076914 | 0.0 | 1.39 Comm | 0.016666 | 0.016666 | 0.016666 | 0.0 | 3.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.13 Other | | 0.0532 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75740 -410.41487 -410.41487 11.969049 -25.745877 24.113376 37.539647 -410.41487 0 75800 -410.41488 -410.41488 2.0156396 0.87634699 3.4182267 1.752345 -410.41488 0 75900 -410.41488 -410.41488 0.1117907 0.14694001 0.035870914 0.15256118 -410.41488 0 76000 -410.41488 -410.41488 0.041805223 0.029230713 0.060892934 0.035292022 -410.41488 0 76100 -410.41488 -410.41488 0.0044585206 0.016134936 -0.0084030019 0.0056436278 -410.41488 0 76200 -410.41488 -410.41488 2.1471817e-07 1.7804516e-07 2.5481347e-07 2.1129589e-07 -410.41488 0 76300 -410.41488 -410.41488 -3.0872719e-09 -3.5261799e-10 -3.0098597e-09 -5.899338e-09 -410.41488 0 76400 -410.41488 -410.41488 -5.5670824e-09 -4.0009234e-10 -7.1496448e-09 -9.15151e-09 -410.41488 0 76500 -410.41488 -410.41488 2.7885939e-09 -5.2834288e-10 5.4516821e-10 8.3489565e-09 -410.41488 0 76543 -410.41488 -410.41488 2.1608675e-09 2.0227224e-09 -3.2489757e-09 7.7088558e-09 -410.41488 0 Loop time of 0.546676 on 1 procs for 803 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414873077 -410.414880761 -410.414880761 Force two-norm initial, final = 0.0453488 7.50527e-12 Force max component initial, final = 0.0321086 6.59352e-12 Final line search alpha, max atom move = 1 6.59352e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46605 | 0.46605 | 0.46605 | 0.0 | 85.25 Neigh | 0.002213 | 0.002213 | 0.002213 | 0.0 | 0.40 Comm | 0.01791 | 0.01791 | 0.01791 | 0.0 | 3.28 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.13 Other | | 0.05962 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76543 -410.41126 -410.41126 4.4878301 -38.891928 20.994663 31.360755 -410.41126 0 76600 -410.41126 -410.41126 -0.42928535 0.23885414 -0.23839793 -1.2883123 -410.41126 0 76700 -410.41126 -410.41126 0.0038103087 0.012306529 -0.017626067 0.016750464 -410.41126 0 76800 -410.41126 -410.41126 8.2513314e-06 0.00021671712 -2.0434743e-06 -0.00018991965 -410.41126 0 76889 -410.41126 -410.41126 0.00010748312 0.00010501773 4.5267031e-05 0.00017216461 -410.41126 0 Loop time of 0.218615 on 1 procs for 346 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41125828 -410.411264243 -410.411264243 Force two-norm initial, final = 0.0472574 1.771e-07 Force max component initial, final = 0.0332656 1.47256e-07 Final line search alpha, max atom move = 1 1.47256e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18611 | 0.18611 | 0.18611 | 0.0 | 85.13 Neigh | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.83 Comm | 0.0071971 | 0.0071971 | 0.0071971 | 0.0 | 3.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.14 Other | | 0.02315 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76889 -410.40798 -410.40798 61.202847 91.894164 30.802955 60.911421 -410.40798 0 76900 -410.408 -410.408 -3.5316936 2.7907599 -14.238339 0.85249824 -410.408 0 77000 -410.40801 -410.40801 0.010256741 -0.029312939 0.16846838 -0.10838521 -410.40801 0 77100 -410.40801 -410.40801 -0.0015145334 -0.018130063 0.0011080131 0.01247845 -410.40801 0 77200 -410.40801 -410.40801 0.027595702 0.026059971 0.038598562 0.018128573 -410.40801 0 77300 -410.40801 -410.40801 -2.4233468e-07 -5.4876545e-05 -7.8058504e-05 0.00013220805 -410.40801 0 77400 -410.40801 -410.40801 5.1305452e-09 3.6372072e-09 4.1388515e-09 7.615577e-09 -410.40801 0 77500 -410.40801 -410.40801 4.8676144e-09 9.0887186e-10 5.6235447e-09 8.0704266e-09 -410.40801 0 77528 -410.40801 -410.40801 5.5316833e-09 -4.3591194e-10 4.0568787e-09 1.2974083e-08 -410.40801 0 Loop time of 0.418275 on 1 procs for 639 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407981545 -410.408005572 -410.408005572 Force two-norm initial, final = 0.0996533 1.1857e-11 Force max component initial, final = 0.0786004 1.10976e-11 Final line search alpha, max atom move = 1 1.10976e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34719 | 0.34719 | 0.34719 | 0.0 | 83.01 Neigh | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.31 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 3.19 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.14 Other | | 0.05574 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77528 -410.40514 -410.40514 8.8680451 -21.632774 18.705177 29.531733 -410.40514 0 77600 -410.40515 -410.40515 0.8481331 -0.19728526 1.7870638 0.95462077 -410.40515 0 77700 -410.40515 -410.40515 0.19486985 0.32231358 0.083648515 0.17864744 -410.40515 0 77800 -410.40515 -410.40515 0.10550365 0.22322269 0.14288203 -0.049593764 -410.40515 0 77900 -410.40515 -410.40515 -0.0013915592 0.0066935469 -0.020867737 0.0099995125 -410.40515 0 78000 -410.40515 -410.40515 6.0393564e-05 1.1003242e-05 4.1165854e-05 0.0001290116 -410.40515 0 78100 -410.40515 -410.40515 2.6841795e-08 3.3476913e-08 3.5637954e-08 1.1410517e-08 -410.40515 0 78166 -410.40515 -410.40515 -5.6469858e-09 -9.6074367e-09 -6.2887257e-09 -1.044795e-09 -410.40515 0 Loop time of 0.701812 on 1 procs for 638 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405143045 -410.405147876 -410.405147876 Force two-norm initial, final = 0.0361734 1.00468e-11 Force max component initial, final = 0.0252607 8.21816e-12 Final line search alpha, max atom move = 1 8.21816e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62156 | 0.62156 | 0.62156 | 0.0 | 88.57 Neigh | 0.0019445 | 0.0019445 | 0.0019445 | 0.0 | 0.28 Comm | 0.014271 | 0.014271 | 0.014271 | 0.0 | 2.03 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.06331 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78166 -410.40252 -410.40252 8.75686 -18.076857 17.061171 27.286266 -410.40252 0 78200 -410.40253 -410.40253 1.5331431 0.46419618 2.3009422 1.834291 -410.40253 0 78300 -410.40253 -410.40253 0.016198834 0.0059109272 0.022989273 0.019696301 -410.40253 0 78400 -410.40253 -410.40253 0.010920308 -0.0002966038 0.0055789517 0.027478576 -410.40253 0 78500 -410.40253 -410.40253 0.00068208503 -0.0009847012 0.0028646254 0.00016633086 -410.40253 0 78600 -410.40253 -410.40253 9.5717818e-09 1.0395662e-07 -5.9750404e-08 -1.5490869e-08 -410.40253 0 78700 -410.40253 -410.40253 -2.5458673e-10 1.667363e-09 -1.7070063e-09 -7.2411689e-10 -410.40253 0 78738 -410.40253 -410.40253 -2.1188967e-09 4.8760611e-09 -5.3902316e-09 -5.8425197e-09 -410.40253 0 Loop time of 0.594517 on 1 procs for 572 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402522301 -410.402526429 -410.402526429 Force two-norm initial, final = 0.0325422 8.03322e-12 Force max component initial, final = 0.0233402 4.99755e-12 Final line search alpha, max atom move = 1 4.99755e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46419 | 0.46419 | 0.46419 | 0.0 | 78.08 Neigh | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.27 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 2.07 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.08 Other | | 0.1158 | | | 19.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78738 -410.40012 -410.40012 19.772987 10.506395 17.632946 31.179621 -410.40012 0 78800 -410.40013 -410.40013 -0.0069319955 0.35971354 -0.10332194 -0.27718759 -410.40013 0 78900 -410.40013 -410.40013 0.30325547 0.42100736 0.32464957 0.16410947 -410.40013 0 79000 -410.40013 -410.40013 -0.052907216 -0.054352361 -0.065554662 -0.038814625 -410.40013 0 79100 -410.40013 -410.40013 -0.23210676 -0.29947105 -0.1616997 -0.23514953 -410.40013 0 79123 -410.40013 -410.40013 -0.050752495 -0.018655774 -0.07606087 -0.057540841 -410.40013 0 Loop time of 0.258587 on 1 procs for 385 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400124807 -410.400131104 -410.400131104 Force two-norm initial, final = 0.0333105 8.33252e-05 Force max component initial, final = 0.0266707 6.50628e-05 Final line search alpha, max atom move = 1 6.50628e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2193 | 0.2193 | 0.2193 | 0.0 | 84.81 Neigh | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.85 Comm | 0.0085793 | 0.0085793 | 0.0085793 | 0.0 | 3.32 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.14 Other | | 0.0281 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79123 -410.39827 -410.39827 32.916018 43.933964 18.664414 36.149677 -410.39827 0 79200 -410.39828 -410.39828 -0.1335243 -0.11309195 -0.14491434 -0.14256662 -410.39828 0 79300 -410.39828 -410.39828 -0.027730058 -0.028444471 -0.026868693 -0.027877008 -410.39828 0 79400 -410.39828 -410.39828 -0.00047471031 -0.00071074653 -0.0006028271 -0.00011055729 -410.39828 0 79500 -410.39828 -410.39828 0.00027196194 0.00038657245 0.00038257133 4.6742035e-05 -410.39828 0 79600 -410.39828 -410.39828 2.4884234e-09 -1.7626057e-08 -6.176727e-09 3.1268054e-08 -410.39828 0 79700 -410.39828 -410.39828 8.0843741e-09 1.9255346e-09 -4.0056042e-09 2.6333192e-08 -410.39828 0 79799 -410.39828 -410.39828 9.3138875e-10 5.5375779e-10 8.3463979e-10 1.4057687e-09 -410.39828 0 Loop time of 0.744623 on 1 procs for 676 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398269003 -410.398278198 -410.398278198 Force two-norm initial, final = 0.0525311 1.96758e-12 Force max component initial, final = 0.0375812 1.20252e-12 Final line search alpha, max atom move = 1 1.20252e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64831 | 0.64831 | 0.64831 | 0.0 | 87.07 Neigh | 0.0025606 | 0.0025606 | 0.0025606 | 0.0 | 0.34 Comm | 0.014474 | 0.014474 | 0.014474 | 0.0 | 1.94 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.08 Other | | 0.07857 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79799 -410.39667 -410.39667 4.9126452 -14.93962 11.465384 18.212172 -410.39667 0 79800 -410.39667 -410.39667 -8.5938392 -11.249494 -5.4476623 -9.0843617 -410.39667 0 79900 -410.39667 -410.39667 -0.017056498 0.044047395 -0.15110282 0.055885935 -410.39667 0 80000 -410.39667 -410.39667 -0.0044584274 -0.010592584 -0.00080205746 -0.0019806411 -410.39667 0 80100 -410.39667 -410.39667 -0.001066708 -0.0011314022 -0.00090332062 -0.001165401 -410.39667 0 80200 -410.39667 -410.39667 -2.2201347e-08 3.9721897e-08 -5.091599e-08 -5.5409947e-08 -410.39667 0 80300 -410.39667 -410.39667 7.5765052e-10 -9.1717787e-09 1.0704428e-08 7.4030248e-10 -410.39667 0 80400 -410.39667 -410.39667 1.6825965e-08 9.5995852e-09 1.2188196e-08 2.8690113e-08 -410.39667 0 80458 -410.39667 -410.39667 6.032412e-09 2.5805481e-10 1.2584505e-08 5.2546758e-09 -410.39667 0 Loop time of 0.508449 on 1 procs for 659 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396668594 -410.396670498 -410.396670498 Force two-norm initial, final = 0.0230266 1.43031e-11 Force max component initial, final = 0.0155791 1.07651e-11 Final line search alpha, max atom move = 1 1.07651e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42096 | 0.42096 | 0.42096 | 0.0 | 82.79 Neigh | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.19 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 3.11 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.13 Other | | 0.06992 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80458 -410.39531 -410.39531 4.1677988 -12.622383 9.6838644 15.441915 -410.39531 0 80500 -410.39531 -410.39531 0.18447883 0.42104748 -0.076273016 0.20866203 -410.39531 0 80600 -410.39531 -410.39531 0.014423134 0.096415483 0.0076756734 -0.060821755 -410.39531 0 80700 -410.39531 -410.39531 0.0015647577 0.0029930999 -0.0067056746 0.0084068477 -410.39531 0 80800 -410.39531 -410.39531 0.0027113715 0.0039291256 0.001344649 0.0028603401 -410.39531 0 80900 -410.39531 -410.39531 -3.3884482e-07 2.236579e-06 -3.2657236e-06 1.2610141e-08 -410.39531 0 81000 -410.39531 -410.39531 -1.1782268e-08 -7.6368977e-10 -3.1294149e-08 -3.288965e-09 -410.39531 0 81066 -410.39531 -410.39531 1.2729271e-09 6.4179694e-10 2.4693864e-09 7.0759814e-10 -410.39531 0 Loop time of 0.444267 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.395305453 -410.395306857 -410.395306857 Force two-norm initial, final = 0.0195039 3.34552e-12 Force max component initial, final = 0.0132094 2.11238e-12 Final line search alpha, max atom move = 1 2.11238e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37807 | 0.37807 | 0.37807 | 0.0 | 85.10 Neigh | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.23 Comm | 0.014632 | 0.014632 | 0.014632 | 0.0 | 3.29 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.14 Other | | 0.04984 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81066 -410.39419 -410.39419 3.4116569 -10.298107 7.898263 12.634815 -410.39419 0 81100 -410.39419 -410.39419 0.36419674 0.33931651 0.63919744 0.11407628 -410.39419 0 81200 -410.39419 -410.39419 0.078402622 0.038375781 0.11241683 0.084415254 -410.39419 0 81300 -410.39419 -410.39419 0.00014556362 0.00017209053 9.2279029e-05 0.0001723213 -410.39419 0 81400 -410.39419 -410.39419 6.500188e-07 1.8510865e-06 -2.038563e-08 1.1935549e-07 -410.39419 0 81500 -410.39419 -410.39419 2.0540262e-08 1.0890325e-07 1.2291623e-07 -1.701987e-07 -410.39419 0 81600 -410.39419 -410.39419 7.5552042e-09 1.382738e-09 1.1376276e-08 9.9065984e-09 -410.39419 0 81700 -410.39419 -410.39419 -1.1509203e-09 -8.1741059e-10 -1.8586355e-09 -7.7671486e-10 -410.39419 0 81712 -410.39419 -410.39419 -1.048524e-09 -1.0422226e-09 -3.0528445e-09 9.4949527e-10 -410.39419 0 Loop time of 0.554295 on 1 procs for 646 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394189771 -410.394190755 -410.394190755 Force two-norm initial, final = 0.0159565 3.24039e-12 Force max component initial, final = 0.0108082 2.61149e-12 Final line search alpha, max atom move = 1 2.61149e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4741 | 0.4741 | 0.4741 | 0.0 | 85.53 Neigh | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.11 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 2.61 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.11 Other | | 0.06433 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81712 -410.39332 -410.39332 2.6465612 -7.9682167 6.1095415 9.7983587 -410.39332 0 81800 -410.39333 -410.39333 -0.095259499 -0.019819146 -0.057666025 -0.20829333 -410.39333 0 81900 -410.39333 -410.39333 -0.087443004 0.090678305 -0.21212606 -0.14088126 -410.39333 0 82000 -410.39333 -410.39333 -0.18865745 -0.32128033 -0.20461565 -0.040076377 -410.39333 0 82100 -410.39333 -410.39333 -0.00010725991 -0.0011339579 0.0016960141 -0.00088383594 -410.39333 0 82200 -410.39333 -410.39333 -5.9424744e-06 3.8480201e-05 -6.0859608e-05 4.5519839e-06 -410.39333 0 82300 -410.39333 -410.39333 -1.2256161e-07 -1.8896217e-08 -2.1665695e-07 -1.3213167e-07 -410.39333 0 82400 -410.39333 -410.39333 2.2186653e-09 1.3651979e-09 3.4812252e-09 1.8095729e-09 -410.39333 0 82500 -410.39333 -410.39333 -3.4115591e-09 -1.903237e-09 9.1895733e-10 -9.2503977e-09 -410.39333 0 82524 -410.39333 -410.39333 4.2122014e-09 5.7254878e-09 2.6621291e-10 6.6449035e-09 -410.39333 0 Loop time of 0.604939 on 1 procs for 812 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393324371 -410.393325015 -410.393325015 Force two-norm initial, final = 0.0123934 7.66773e-12 Force max component initial, final = 0.00838183 5.68425e-12 Final line search alpha, max atom move = 1 5.68425e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51716 | 0.51716 | 0.51716 | 0.0 | 85.49 Neigh | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.14 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 3.22 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.14 Other | | 0.06649 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82524 -410.39271 -410.39271 1.8745088 -5.634189 4.3185672 6.9391482 -410.39271 0 82600 -410.39271 -410.39271 0.41292379 0.61687137 0.26212302 0.35977698 -410.39271 0 82700 -410.39271 -410.39271 -0.0020032496 0.0026424047 -0.0039700371 -0.0046821164 -410.39271 0 82800 -410.39271 -410.39271 5.3188936e-06 2.3067373e-05 5.9442973e-05 -6.6553665e-05 -410.39271 0 82900 -410.39271 -410.39271 2.0545009e-08 -4.1712901e-07 -7.5512011e-08 5.5427605e-07 -410.39271 0 83000 -410.39271 -410.39271 -1.3399677e-09 2.2619522e-08 -5.0738617e-08 2.4099192e-08 -410.39271 0 83053 -410.39271 -410.39271 1.6799532e-09 3.3561644e-09 6.1683367e-10 1.0668617e-09 -410.39271 0 Loop time of 0.379068 on 1 procs for 529 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392711427 -410.392711816 -410.392711816 Force two-norm initial, final = 0.00882831 3.78174e-12 Force max component initial, final = 0.00593598 2.87099e-12 Final line search alpha, max atom move = 1 2.87099e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32465 | 0.32465 | 0.32465 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012179 | 0.012179 | 0.012179 | 0.0 | 3.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.14 Other | | 0.04162 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83053 -410.39235 -410.39235 1.0977549 -3.2974334 2.5261798 4.0645184 -410.39235 0 83100 -410.39235 -410.39235 -0.41409008 -0.22241664 -0.67873643 -0.34111718 -410.39235 0 83200 -410.39235 -410.39235 0.00050390543 0.010826168 -0.0096024423 0.00028799067 -410.39235 0 83229 -410.39235 -410.39235 0.0013759334 -0.00062970999 0.0016676453 0.003089865 -410.39235 0 Loop time of 0.105812 on 1 procs for 176 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392352471 -410.392352692 -410.392352692 Force two-norm initial, final = 0.00529818 3.09888e-06 Force max component initial, final = 0.00347693 2.64318e-06 Final line search alpha, max atom move = 1 2.64318e-06 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091241 | 0.091241 | 0.091241 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033932 | 0.0033932 | 0.0033932 | 0.0 | 3.21 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.03 Modify | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.13 Other | | 0.01101 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83229 -410.39225 -410.39225 0.31959228 -0.96005313 0.73480411 1.1840259 -410.39225 0 83300 -410.39225 -410.39225 -0.18923621 -0.25367197 -0.14317856 -0.17085811 -410.39225 0 83400 -410.39225 -410.39225 -0.0010231547 -0.0013504638 -0.00089022352 -0.00082877681 -410.39225 0 83500 -410.39225 -410.39225 -2.8247703e-05 -2.9029291e-05 -2.2992196e-05 -3.2721621e-05 -410.39225 0 83530 -410.39225 -410.39225 -5.3677399e-05 -3.0941334e-05 -6.7021557e-05 -6.3069306e-05 -410.39225 0 Loop time of 0.203447 on 1 procs for 301 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3922484 -410.39224854 -410.39224854 Force two-norm initial, final = 0.00206597 8.47945e-08 Force max component initial, final = 0.00101286 5.73326e-08 Final line search alpha, max atom move = 1 5.73326e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17428 | 0.17428 | 0.17428 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066271 | 0.0066271 | 0.0066271 | 0.0 | 3.26 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.14 Other | | 0.0222 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83530 -410.3924 -410.3924 -0.46207276 1.3784513 -1.0597763 -1.7048933 -410.3924 0 83599 -410.3924 -410.3924 0.018209696 -0.02567049 0.049366131 0.030933448 -410.3924 0 Loop time of 0.0417991 on 1 procs for 69 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392399474 -410.39239962 -410.39239962 Force two-norm initial, final = 0.00257436 9.1363e-05 Force max component initial, final = 0.00145843 4.22296e-05 Final line search alpha, max atom move = 1 4.22296e-05 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036034 | 0.036034 | 0.036034 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001369 | 0.001369 | 0.001369 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.13 Other | | 0.004342 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83599 -410.39281 -410.39281 -1.2225449 3.6892715 -2.8021572 -4.5547491 -410.39281 0 83600 -410.39281 -410.39281 2.1813951 2.7772181 1.4182485 2.3487187 -410.39281 0 83700 -410.39281 -410.39281 -0.26520833 -0.37430939 -0.10449211 -0.31682348 -410.39281 0 83800 -410.39281 -410.39281 -0.0069971668 0.037814154 -0.049341831 -0.0094638238 -410.39281 0 83900 -410.39281 -410.39281 -0.017449336 -0.026348072 -0.0089033015 -0.017096635 -410.39281 0 84000 -410.39281 -410.39281 -0.0046129843 -0.0059264346 -0.0031906294 -0.0047218889 -410.39281 0 84100 -410.39281 -410.39281 1.2271858e-06 1.723813e-06 8.2630505e-07 1.1314393e-06 -410.39281 0 84200 -410.39281 -410.39281 2.495162e-08 7.005753e-08 1.2010219e-08 -7.2128892e-09 -410.39281 0 84260 -410.39281 -410.39281 1.5076605e-09 2.9801953e-09 1.5053393e-10 1.3922522e-09 -410.39281 0 Loop time of 0.654473 on 1 procs for 661 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392805319 -410.392805564 -410.392805564 Force two-norm initial, final = 0.00588275 7.83567e-12 Force max component initial, final = 0.0038963 2.54936e-12 Final line search alpha, max atom move = 1 2.54936e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57267 | 0.57267 | 0.57267 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015593 | 0.015593 | 0.015593 | 0.0 | 2.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.10 Other | | 0.06545 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84260 -410.39346 -410.39346 -2.0159552 6.0485437 -4.6414658 -7.4549435 -410.39346 0 84300 -410.39347 -410.39347 -0.27132962 -0.2923846 -0.25247674 -0.26912751 -410.39347 0 84400 -410.39347 -410.39347 -0.0091644269 -0.021191057 0.013557579 -0.019859802 -410.39347 0 84500 -410.39347 -410.39347 -0.041741943 -0.050282389 0.0019419151 -0.076885356 -410.39347 0 84600 -410.39347 -410.39347 -0.061547199 -0.0040041477 -0.10039674 -0.080240713 -410.39347 0 84632 -410.39347 -410.39347 -4.1303943e-05 0.003667649 -0.0035557996 -0.00023576126 -410.39347 0 Loop time of 0.266988 on 1 procs for 372 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393464927 -410.393465355 -410.393465355 Force two-norm initial, final = 0.0094656 6.83987e-06 Force max component initial, final = 0.00637722 3.13742e-06 Final line search alpha, max atom move = 1 3.13742e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2272 | 0.2272 | 0.2272 | 0.0 | 85.10 Neigh | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.37 Comm | 0.0087438 | 0.0087438 | 0.0087438 | 0.0 | 3.27 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.13 Other | | 0.02962 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84632 -410.39438 -410.39438 -2.7854529 8.381637 -6.4322345 -10.305761 -410.39438 0 84700 -410.39438 -410.39438 -0.025950522 -0.086474627 -0.029335296 0.037958358 -410.39438 0 84800 -410.39438 -410.39438 -0.029988458 -0.021267498 -0.011186384 -0.057511493 -410.39438 0 84900 -410.39438 -410.39438 -0.00036516312 0.00058685841 0.00069107043 -0.0023734182 -410.39438 0 84985 -410.39438 -410.39438 9.6925037e-06 -1.1426645e-05 -0.00015513549 0.00019563964 -410.39438 0 Loop time of 0.35583 on 1 procs for 353 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394376649 -410.394377349 -410.394377349 Force two-norm initial, final = 0.0130287 2.15961e-07 Force max component initial, final = 0.00881589 1.67357e-07 Final line search alpha, max atom move = 1 1.67357e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28182 | 0.28182 | 0.28182 | 0.0 | 79.20 Neigh | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.36 Comm | 0.025082 | 0.025082 | 0.025082 | 0.0 | 7.05 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.10 Other | | 0.04724 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84985 -410.39554 -410.39554 -3.5473408 10.701673 -8.212605 -13.13109 -410.39554 0 85000 -410.39554 -410.39554 0.37379093 1.1381969 0.46453098 -0.48135511 -410.39554 0 85100 -410.39554 -410.39554 0.079032231 0.14244922 0.089781637 0.004865838 -410.39554 0 Loop time of 0.149084 on 1 procs for 115 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.395538199 -410.395539248 -410.395539248 Force two-norm initial, final = 0.0165785 0.000154531 Force max component initial, final = 0.0112328 0.000121854 Final line search alpha, max atom move = 1 0.000121854 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12359 | 0.12359 | 0.12359 | 0.0 | 82.90 Neigh | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 1.08 Comm | 0.0027704 | 0.0027704 | 0.0027704 | 0.0 | 1.86 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.08 Other | | 0.02098 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85100 -410.39695 -410.39695 -4.22028 13.16073 -9.9020346 -15.919536 -410.39695 0 85200 -410.39695 -410.39695 -0.16786393 -0.021130055 -0.29071223 -0.19174949 -410.39695 0 85300 -410.39695 -410.39695 -0.016102932 0.049674555 -0.084631083 -0.013352267 -410.39695 0 85358 -410.39695 -410.39695 -0.0085365283 -0.009651091 0.00019555468 -0.016154049 -410.39695 0 Loop time of 0.333373 on 1 procs for 258 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396946625 -410.396948125 -410.396948125 Force two-norm initial, final = 0.0201455 1.621e-05 Force max component initial, final = 0.013618 1.38187e-05 Final line search alpha, max atom move = 1 1.38187e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29132 | 0.29132 | 0.29132 | 0.0 | 87.38 Neigh | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.48 Comm | 0.0062976 | 0.0062976 | 0.0062976 | 0.0 | 1.89 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.07 Other | | 0.03385 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85358 -410.3986 -410.3986 -5.0480343 15.316784 -11.765917 -18.694971 -410.3986 0 85400 -410.3986 -410.3986 0.51077942 0.74385772 0.25110636 0.53737417 -410.3986 0 85500 -410.3986 -410.3986 -0.049360476 -0.035001289 0.11514347 -0.22822361 -410.3986 0 85600 -410.3986 -410.3986 -0.019178494 -0.026834489 -0.021021134 -0.0096798582 -410.3986 0 85700 -410.3986 -410.3986 -7.8415923e-05 0.00022748701 -0.00048416497 2.14302e-05 -410.3986 0 85800 -410.3986 -410.3986 -1.5088516e-08 6.7792306e-08 -4.7636803e-08 -6.5421051e-08 -410.3986 0 85899 -410.3986 -410.3986 2.3183481e-08 2.7818614e-08 1.6962099e-08 2.4769728e-08 -410.3986 0 Loop time of 0.444139 on 1 procs for 541 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398598372 -410.398600372 -410.398600372 Force two-norm initial, final = 0.0236228 3.51963e-11 Force max component initial, final = 0.0159922 2.37964e-11 Final line search alpha, max atom move = 1 2.37964e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35314 | 0.35314 | 0.35314 | 0.0 | 79.51 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.30 Comm | 0.029529 | 0.029529 | 0.029529 | 0.0 | 6.65 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.13 Other | | 0.05947 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85899 -410.40053 -410.40053 -43.568268 -67.096197 -21.099544 -42.509064 -410.40053 0 85900 -410.40053 -410.40053 5.4262423 -11.134603 21.355467 6.057863 -410.40053 0 86000 -410.40054 -410.40054 0.52540369 0.85965506 -0.72358548 1.4401415 -410.40054 0 86100 -410.40054 -410.40054 0.25811731 0.3819778 0.20726657 0.18510756 -410.40054 0 86200 -410.40054 -410.40054 0.37589467 0.087590208 0.029363736 1.0107301 -410.40054 0 86300 -410.40054 -410.40054 0.0092657974 0.065489527 0.032424648 -0.070116783 -410.40054 0 86400 -410.40054 -410.40054 0.00024738874 0.00020126966 0.0001941573 0.00034673927 -410.40054 0 86500 -410.40054 -410.40054 6.7955163e-07 -8.483003e-06 5.5137088e-06 5.0079491e-06 -410.40054 0 86554 -410.40054 -410.40054 -4.3713092e-06 -2.512576e-06 -3.9605432e-06 -6.6408083e-06 -410.40054 0 Loop time of 0.517322 on 1 procs for 655 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400525297 -410.400540272 -410.400540272 Force two-norm initial, final = 0.0716879 6.97128e-09 Force max component initial, final = 0.0573956 5.68054e-09 Final line search alpha, max atom move = 1 5.68054e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45153 | 0.45153 | 0.45153 | 0.0 | 87.28 Neigh | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.12 Comm | 0.014898 | 0.014898 | 0.014898 | 0.0 | 2.88 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.12 Other | | 0.04947 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86554 -410.40299 -410.40299 -7.8486133 16.840514 -15.495416 -24.890938 -410.40299 0 86600 -410.40299 -410.40299 2.9552415 4.1993591 0.92586397 3.7405015 -410.40299 0 86700 -410.40299 -410.40299 0.012337978 -0.042541401 0.050858856 0.02869648 -410.40299 0 86800 -410.40299 -410.40299 0.0056977801 0.0091118897 -0.080650348 0.088631799 -410.40299 0 86900 -410.40299 -410.40299 -0.00023770252 0.0007766981 -0.00018394647 -0.0013058592 -410.40299 0 87000 -410.40299 -410.40299 1.4075815e-07 4.0122391e-07 2.5438002e-08 -4.3874662e-09 -410.40299 0 87071 -410.40299 -410.40299 8.938715e-09 -3.051676e-08 6.4071926e-08 -6.7390203e-09 -410.40299 0 Loop time of 0.714222 on 1 procs for 517 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402985759 -410.402989238 -410.402989238 Force two-norm initial, final = 0.0298088 6.50461e-11 Force max component initial, final = 0.0212915 5.48067e-11 Final line search alpha, max atom move = 1 5.48067e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6424 | 0.6424 | 0.6424 | 0.0 | 89.94 Neigh | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.22 Comm | 0.011519 | 0.011519 | 0.011519 | 0.0 | 1.61 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.07 Other | | 0.05814 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87071 -410.40565 -410.40565 -9.4618181 17.088683 -17.450931 -28.023206 -410.40565 0 87100 -410.40566 -410.40566 4.3305391 3.8893122 5.425222 3.6770832 -410.40566 0 87200 -410.40566 -410.40566 -0.50944219 -0.38059658 -0.96293189 -0.18479809 -410.40566 0 87300 -410.40566 -410.40566 0.0033668404 0.072572534 0.32154395 -0.38401597 -410.40566 0 87400 -410.40566 -410.40566 0.077754013 0.03847621 0.035230113 0.15955572 -410.40566 0 87500 -410.40566 -410.40566 0.0010259626 0.012823051 -0.00823259 -0.0015125729 -410.40566 0 87600 -410.40566 -410.40566 2.096953e-07 5.6265239e-07 -2.9637459e-07 3.6280811e-07 -410.40566 0 87700 -410.40566 -410.40566 -9.6412677e-09 -2.2200345e-09 -2.1162813e-08 -5.540956e-09 -410.40566 0 87800 -410.40566 -410.40566 -1.9676076e-09 -4.1970561e-09 3.8632855e-09 -5.5690521e-09 -410.40566 0 87824 -410.40566 -410.40566 1.2760764e-09 -1.2265185e-09 2.0461688e-09 3.008579e-09 -410.40566 0 Loop time of 0.838541 on 1 procs for 753 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405650971 -410.405655343 -410.405655343 Force two-norm initial, final = 0.0328133 3.47318e-12 Force max component initial, final = 0.0239707 2.57351e-12 Final line search alpha, max atom move = 1 2.57351e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71087 | 0.71087 | 0.71087 | 0.0 | 84.78 Neigh | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.23 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 2.18 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.1066 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87824 -410.40855 -410.40855 -8.9720904 21.960168 -18.965181 -29.911259 -410.40855 0 87900 -410.40856 -410.40856 0.20458054 0.83171177 0.29227347 -0.5102436 -410.40856 0 88000 -410.40856 -410.40856 -0.10766419 -0.15434517 -0.018289244 -0.15035815 -410.40856 0 88100 -410.40856 -410.40856 -0.012808627 -0.018001586 -0.005510409 -0.014913887 -410.40856 0 88200 -410.40856 -410.40856 -1.5042915e-07 -5.669849e-06 1.8636376e-06 3.354924e-06 -410.40856 0 88300 -410.40856 -410.40856 1.2760099e-08 3.3554881e-08 9.9117046e-10 3.7342451e-09 -410.40856 0 88351 -410.40856 -410.40856 5.5339499e-09 2.5727243e-09 7.7723132e-09 6.2568122e-09 -410.40856 0 Loop time of 0.57157 on 1 procs for 527 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408550513 -410.408555481 -410.408555481 Force two-norm initial, final = 0.0366652 9.38214e-12 Force max component initial, final = 0.0255855 6.6483e-12 Final line search alpha, max atom move = 1 6.6483e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48097 | 0.48097 | 0.48097 | 0.0 | 84.15 Neigh | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 0.34 Comm | 0.012665 | 0.012665 | 0.012665 | 0.0 | 2.22 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.07536 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88351 -410.41189 -410.41189 -59.365829 -87.305151 -30.599081 -60.193255 -410.41189 0 88400 -410.41191 -410.41191 -1.1975185 -1.4551398 -4.4210614 2.2836458 -410.41191 0 88500 -410.41192 -410.41192 -0.51501144 0.36240728 -0.7393537 -1.1680879 -410.41192 0 88600 -410.41192 -410.41192 -1.0305117 -0.96926582 -1.387567 -0.73470244 -410.41192 0 88700 -410.41192 -410.41192 -0.010396737 0.12846149 -0.38831256 0.22866085 -410.41192 0 88748 -410.41192 -410.41192 -0.07218719 -0.072893196 -0.10277701 -0.040891363 -410.41192 0 Loop time of 0.543304 on 1 procs for 397 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41189301 -410.411915537 -410.411915537 Force two-norm initial, final = 0.0961553 0.000120063 Force max component initial, final = 0.0746786 8.79075e-05 Final line search alpha, max atom move = 1 8.79075e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49217 | 0.49217 | 0.49217 | 0.0 | 90.59 Neigh | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.13 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 3.88 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.07 Other | | 0.02893 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88748 -410.41556 -410.41556 -8.6280708 30.202108 -22.136022 -33.950298 -410.41556 0 88800 -410.41557 -410.41557 -0.31831419 0.095596803 -0.4942198 -0.55631956 -410.41557 0 88900 -410.41557 -410.41557 0.2322333 0.30252338 0.021997001 0.37217951 -410.41557 0 89000 -410.41557 -410.41557 0.040319533 0.3488398 -0.13245958 -0.095421617 -410.41557 0 89100 -410.41557 -410.41557 0.010554034 0.037135809 0.004341912 -0.00981562 -410.41557 0 89200 -410.41557 -410.41557 -5.3463803e-06 -5.7315692e-05 -4.0162102e-05 8.1438652e-05 -410.41557 0 89300 -410.41557 -410.41557 -1.142589e-06 -1.0084263e-06 -9.5351771e-07 -1.4658231e-06 -410.41557 0 89400 -410.41557 -410.41557 2.8023972e-08 1.1170878e-07 -6.4078297e-08 3.6441433e-08 -410.41557 0 89500 -410.41557 -410.41557 -4.2379237e-10 1.1282886e-10 -2.7493313e-10 -1.1092728e-09 -410.41557 0 89521 -410.41557 -410.41557 9.3848412e-10 -1.835278e-09 -7.3862826e-10 5.3893587e-09 -410.41557 0 Loop time of 0.844965 on 1 procs for 773 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415561073 -410.415567588 -410.415567588 Force two-norm initial, final = 0.0443201 5.16257e-12 Force max component initial, final = 0.029039 4.60977e-12 Final line search alpha, max atom move = 1 4.60977e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73047 | 0.73047 | 0.73047 | 0.0 | 86.45 Neigh | 0.004391 | 0.004391 | 0.004391 | 0.0 | 0.52 Comm | 0.030765 | 0.030765 | 0.030765 | 0.0 | 3.64 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.0784 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89521 -410.41943 -410.41943 -12.04995 26.012851 -24.331811 -37.830889 -410.41943 0 89600 -410.41944 -410.41944 0.23597856 0.38565263 0.055770888 0.26651217 -410.41944 0 89700 -410.41944 -410.41944 0.0031680839 -0.0019861571 0.0047269554 0.0067634535 -410.41944 0 89800 -410.41944 -410.41944 5.9977287e-05 -2.7771499e-05 8.0480039e-05 0.00012722332 -410.41944 0 89855 -410.41944 -410.41944 -7.4906803e-06 -2.9659272e-05 1.8653138e-05 -1.1465906e-05 -410.41944 0 Loop time of 0.227377 on 1 procs for 334 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419432771 -410.419440607 -410.419440607 Force two-norm initial, final = 0.0457392 3.79289e-08 Force max component initial, final = 0.032358 2.53678e-08 Final line search alpha, max atom move = 1 2.53678e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19262 | 0.19262 | 0.19262 | 0.0 | 84.71 Neigh | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 1.01 Comm | 0.0075583 | 0.0075583 | 0.0075583 | 0.0 | 3.32 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.14 Other | | 0.02452 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89855 -410.42352 -410.42352 -12.676943 28.089688 -26.049484 -40.071035 -410.42352 0 89900 -410.42352 -410.42352 -4.1054424 -1.5990796 -5.5865133 -5.1307345 -410.42352 0 90000 -410.42353 -410.42353 -0.1383673 -0.21891214 -0.086286505 -0.10990326 -410.42353 0 90100 -410.42353 -410.42353 -0.0018574342 -0.0007151031 -0.0028187564 -0.002038443 -410.42353 0 90200 -410.42353 -410.42353 -1.5038928e-05 -1.439105e-05 -8.5282479e-06 -2.2197485e-05 -410.42353 0 90260 -410.42353 -410.42353 -4.5089079e-06 -4.6288356e-06 -4.3413369e-06 -4.5565512e-06 -410.42353 0 Loop time of 0.299461 on 1 procs for 405 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423516267 -410.423525065 -410.423525065 Force two-norm initial, final = 0.048778 6.80601e-09 Force max component initial, final = 0.0342737 3.95903e-09 Final line search alpha, max atom move = 1 3.95903e-09 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25145 | 0.25145 | 0.25145 | 0.0 | 83.97 Neigh | 0.0044987 | 0.0044987 | 0.0044987 | 0.0 | 1.50 Comm | 0.0099525 | 0.0099525 | 0.0099525 | 0.0 | 3.32 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.14 Other | | 0.03307 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90260 -410.4278 -410.4278 -13.273112 30.140506 -27.752834 -42.207008 -410.4278 0 90300 -410.42781 -410.42781 0.3769494 0.48540778 -0.34429874 0.98973916 -410.42781 0 90400 -410.42781 -410.42781 0.1637462 0.11544087 0.11656355 0.25923417 -410.42781 0 90500 -410.42781 -410.42781 -0.075953898 -0.091667001 -0.055019523 -0.081175169 -410.42781 0 90600 -410.42781 -410.42781 0.00030764192 0.00025047776 0.00035078676 0.00032166126 -410.42781 0 90700 -410.42781 -410.42781 1.7654709e-11 -7.2292442e-09 8.804068e-09 -1.5218597e-09 -410.42781 0 90749 -410.42781 -410.42781 -5.3195326e-09 -9.1469617e-09 -4.0117252e-09 -2.7999108e-09 -410.42781 0 Loop time of 0.402697 on 1 procs for 489 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427801774 -410.42781155 -410.42781155 Force two-norm initial, final = 0.0517344 1.03104e-11 Force max component initial, final = 0.0361003 7.82327e-12 Final line search alpha, max atom move = 1 7.82327e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32709 | 0.32709 | 0.32709 | 0.0 | 81.23 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.71 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 2.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.11 Other | | 0.06104 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90749 -410.43229 -410.43229 -42.90017 31.502778 -52.747973 -107.45531 -410.43229 0 90800 -410.43236 -410.43236 -13.750592 -29.653143 -25.80309 14.204457 -410.43236 0 90900 -410.43237 -410.43237 -1.4115584 -5.4878909 -1.2176937 2.4709095 -410.43237 0 91000 -410.43237 -410.43237 0.11866337 0.59503379 -0.20370478 -0.035338903 -410.43237 0 91100 -410.43237 -410.43237 1.0646953 1.2348262 1.0718548 0.88740479 -410.43237 0 91200 -410.43237 -410.43237 -0.16058089 -0.15340826 -0.037258856 -0.29107555 -410.43237 0 91300 -410.43237 -410.43237 0.015271506 0.071594801 0.02560896 -0.051389243 -410.43237 0 91400 -410.43237 -410.43237 -0.0074822846 0.02039754 -0.0051764376 -0.037667956 -410.43237 0 91500 -410.43237 -410.43237 -0.0051096504 -0.0051859364 -0.0052247879 -0.0049182269 -410.43237 0 91576 -410.43237 -410.43237 -6.4056199e-05 -6.5066239e-05 -5.5273698e-05 -7.1828661e-05 -410.43237 0 Loop time of 0.70279 on 1 procs for 827 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432291368 -410.432370035 -410.432370035 Force two-norm initial, final = 0.107938 9.58356e-08 Force max component initial, final = 0.0919072 6.14369e-08 Final line search alpha, max atom move = 1 6.14369e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55129 | 0.55129 | 0.55129 | 0.0 | 78.44 Neigh | 0.047023 | 0.047023 | 0.047023 | 0.0 | 6.69 Comm | 0.036912 | 0.036912 | 0.036912 | 0.0 | 5.25 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.12 Other | | 0.06655 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91576 -410.43708 -410.43708 -14.366374 34.490015 -31.276364 -46.312773 -410.43708 0 91600 -410.43709 -410.43709 -0.79380591 -0.79248532 -6.1340718 4.5451394 -410.43709 0 91700 -410.43709 -410.43709 0.25046391 0.42110987 -0.011237341 0.34151921 -410.43709 0 91800 -410.43709 -410.43709 0.093006209 0.11149962 0.11831646 0.049202552 -410.43709 0 91900 -410.43709 -410.43709 0.052201209 0.038880827 0.098480058 0.019242743 -410.43709 0 92000 -410.43709 -410.43709 0.0013528738 0.0018657945 0.0009887111 0.0012041158 -410.43709 0 92100 -410.43709 -410.43709 -1.9946588e-05 -3.4721672e-05 1.335894e-05 -3.8477031e-05 -410.43709 0 92200 -410.43709 -410.43709 2.2991099e-08 -2.0575268e-07 -2.5577327e-08 3.003033e-07 -410.43709 0 92296 -410.43709 -410.43709 -4.8409936e-09 1.4179394e-08 -6.6647702e-09 -2.2037604e-08 -410.43709 0 Loop time of 0.645751 on 1 procs for 720 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.437080067 -410.437091582 -410.437091582 Force two-norm initial, final = 0.0577077 2.33985e-11 Force max component initial, final = 0.0396097 1.88482e-11 Final line search alpha, max atom move = 1 1.88482e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54683 | 0.54683 | 0.54683 | 0.0 | 84.68 Neigh | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.24 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.08017 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92296 -410.44197 -410.44197 -12.363666 36.497542 -30.924659 -42.663881 -410.44197 0 92300 -410.44197 -410.44197 -48.989685 -18.242183 -51.783341 -76.943529 -410.44197 0 92400 -410.44198 -410.44198 0.209405 0.17033703 0.36353676 0.094341204 -410.44198 0 92500 -410.44198 -410.44198 0.093003136 0.051872458 -0.032850165 0.25998712 -410.44198 0 92600 -410.44198 -410.44198 0.0034419033 0.0012146912 0.0082929689 0.00081804976 -410.44198 0 92700 -410.44198 -410.44198 -1.3230968e-05 -1.8268747e-05 -7.976944e-06 -1.3447214e-05 -410.44198 0 92800 -410.44198 -410.44198 -2.5869539e-08 1.3287527e-08 -3.4471006e-08 -5.6425139e-08 -410.44198 0 92808 -410.44198 -410.44198 5.7613536e-09 7.0047044e-09 -3.2418339e-10 1.060354e-08 -410.44198 0 Loop time of 0.493434 on 1 procs for 512 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441967085 -410.441978362 -410.441978362 Force two-norm initial, final = 0.056435 1.17861e-11 Force max component initial, final = 0.0364885 9.06885e-12 Final line search alpha, max atom move = 1 9.06885e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43172 | 0.43172 | 0.43172 | 0.0 | 87.49 Neigh | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 0.47 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 2.68 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.12 Other | | 0.04549 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92808 -410.44701 -410.44701 -14.182128 38.375415 -33.651995 -47.269803 -410.44701 0 92900 -410.44702 -410.44702 0.070748217 -0.096656702 0.12233376 0.18656759 -410.44702 0 92902 -410.44702 -410.44702 0.0064969563 0.015375776 -0.014075341 0.018190433 -410.44702 0 Loop time of 0.0864949 on 1 procs for 94 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447005311 -410.447018163 -410.447018163 Force two-norm initial, final = 0.0611357 3.58821e-05 Force max component initial, final = 0.0404274 1.55575e-05 Final line search alpha, max atom move = 1 1.55575e-05 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072005 | 0.072005 | 0.072005 | 0.0 | 83.25 Neigh | 0.0045316 | 0.0045316 | 0.0045316 | 0.0 | 5.24 Comm | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 2.90 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.02 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.10 Other | | 0.007345 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92902 -410.45218 -410.45218 -15.148712 40.257435 -35.730255 -49.973317 -410.45218 0 93000 -410.4522 -410.4522 -1.7364387 -2.1383959 0.24826518 -3.3191854 -410.4522 0 93100 -410.4522 -410.4522 0.010648386 0.018577888 0.015509445 -0.0021421746 -410.4522 0 93103 -410.4522 -410.4522 -0.00087888316 -0.0082769075 0.030427893 -0.024787635 -410.4522 0 Loop time of 0.154084 on 1 procs for 201 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452184648 -410.452198794 -410.452198794 Force two-norm initial, final = 0.0644837 3.52091e-05 Force max component initial, final = 0.0427392 2.60233e-05 Final line search alpha, max atom move = 1 2.60233e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12777 | 0.12777 | 0.12777 | 0.0 | 82.92 Neigh | 0.0035868 | 0.0035868 | 0.0035868 | 0.0 | 2.33 Comm | 0.0053508 | 0.0053508 | 0.0053508 | 0.0 | 3.47 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.14 Other | | 0.01712 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93103 -410.45749 -410.45749 -39.142688 41.467262 -56.213323 -102.682 -410.45749 0 93200 -410.45756 -410.45756 0.83661915 -8.3087655 0.24856622 10.570057 -410.45756 0 93300 -410.45757 -410.45757 0.64899081 2.0767874 -0.76177727 0.6319623 -410.45757 0 93400 -410.45757 -410.45757 1.1437546 1.4511044 1.6677792 0.31238019 -410.45757 0 93500 -410.45757 -410.45757 0.29166665 0.43630006 0.71735205 -0.27865216 -410.45757 0 93600 -410.45757 -410.45757 -0.29306738 -0.23184338 -0.44365627 -0.20370248 -410.45757 0 93700 -410.45757 -410.45757 -0.014216342 0.050575869 -0.070231017 -0.022993879 -410.45757 0 93800 -410.45757 -410.45757 0.008867011 0.05094863 -0.030744505 0.0063969075 -410.45757 0 93900 -410.45757 -410.45757 -0.00017025343 1.2965317e-05 -0.00034304224 -0.00018068338 -410.45757 0 93990 -410.45757 -410.45757 -6.0437043e-08 -7.8482655e-08 -5.1182231e-08 -5.1646244e-08 -410.45757 0 Loop time of 0.718029 on 1 procs for 887 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.45749304 -410.457567746 -410.457567746 Force two-norm initial, final = 0.108214 1.00978e-10 Force max component initial, final = 0.0878167 6.7114e-11 Final line search alpha, max atom move = 1 6.7114e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60082 | 0.60082 | 0.60082 | 0.0 | 83.68 Neigh | 0.021338 | 0.021338 | 0.021338 | 0.0 | 2.97 Comm | 0.022655 | 0.022655 | 0.022655 | 0.0 | 3.16 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.13 Other | | 0.07212 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93990 -410.46304 -410.46304 -18.038036 44.198951 -40.819786 -57.493272 -410.46304 0 94000 -410.46305 -410.46305 2.421378 14.703067 -16.403495 8.9645626 -410.46305 0 94100 -410.46306 -410.46306 0.25449636 0.21796281 0.36904631 0.17647997 -410.46306 0 94200 -410.46306 -410.46306 0.010590498 -0.0059068497 0.044040116 -0.0063617705 -410.46306 0 94300 -410.46306 -410.46306 0.0028364645 0.0023145051 0.0040250203 0.002169868 -410.46306 0 94400 -410.46306 -410.46306 4.0292429e-06 -3.7744962e-06 1.2137978e-05 3.724247e-06 -410.46306 0 94500 -410.46306 -410.46306 -5.9552358e-09 1.6091034e-09 -7.2072272e-09 -1.2267584e-08 -410.46306 0 94600 -410.46306 -410.46306 -6.7203237e-09 -1.4217203e-08 -9.5603518e-09 3.6165838e-09 -410.46306 0 94621 -410.46306 -410.46306 -1.6167319e-09 -5.1562192e-09 -2.4518639e-09 2.7578874e-09 -410.46306 0 Loop time of 0.43589 on 1 procs for 631 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46303869 -410.463056113 -410.463056113 Force two-norm initial, final = 0.0728863 6.08031e-12 Force max component initial, final = 0.0491675 4.40931e-12 Final line search alpha, max atom move = 1 4.40931e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37099 | 0.37099 | 0.37099 | 0.0 | 85.11 Neigh | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 0.45 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 3.26 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.15 Other | | 0.04793 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94621 -410.46862 -410.46862 -14.353198 46.064534 -39.192898 -49.931229 -410.46862 0 94700 -410.46864 -410.46864 -3.2467127 -0.16334735 -4.1782247 -5.3985659 -410.46864 0 94800 -410.46864 -410.46864 -0.10788824 -0.2261288 -0.07617627 -0.021359666 -410.46864 0 94887 -410.46864 -410.46864 0.042070858 -0.0039787403 -0.014764976 0.14495629 -410.46864 0 Loop time of 0.204134 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468623278 -410.46863871 -410.46863871 Force two-norm initial, final = 0.0688373 0.000125335 Force max component initial, final = 0.0427 0.000123965 Final line search alpha, max atom move = 1 0.000123965 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17224 | 0.17224 | 0.17224 | 0.0 | 84.38 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.79 Comm | 0.0068629 | 0.0068629 | 0.0068629 | 0.0 | 3.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.13 Other | | 0.02311 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94887 -410.47428 -410.47428 -15.675236 47.72076 -41.635299 -53.11117 -410.47428 0 94900 -410.47429 -410.47429 -3.0064137 -1.836523 6.0526205 -13.235339 -410.47429 0 95000 -410.4743 -410.4743 -1.2536037 -2.4940258 -1.2679691 0.0011836871 -410.4743 0 95100 -410.4743 -410.4743 -0.70762804 -1.4322808 -0.53941908 -0.15118424 -410.4743 0 95200 -410.4743 -410.4743 -0.26180426 -0.86803528 -0.098081623 0.18070412 -410.4743 0 95300 -410.4743 -410.4743 -0.0041497592 -0.0058217324 -0.0016080005 -0.0050195448 -410.4743 0 95400 -410.4743 -410.4743 0.00011591197 0.0001310484 0.00011304374 0.00010364378 -410.4743 0 95500 -410.4743 -410.4743 -4.2751824e-06 -4.2484774e-06 -6.1789606e-06 -2.3981091e-06 -410.4743 0 95553 -410.4743 -410.4743 -3.2125401e-08 -3.1002804e-08 2.169308e-09 -6.7542707e-08 -410.4743 0 Loop time of 0.84971 on 1 procs for 666 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474279951 -410.474296655 -410.474296655 Force two-norm initial, final = 0.072446 8.55604e-11 Force max component initial, final = 0.0454189 5.77611e-11 Final line search alpha, max atom move = 1 5.77611e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73534 | 0.73534 | 0.73534 | 0.0 | 86.54 Neigh | 0.0032847 | 0.0032847 | 0.0032847 | 0.0 | 0.39 Comm | 0.042448 | 0.042448 | 0.042448 | 0.0 | 5.00 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.07 Other | | 0.0679 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95553 -410.48 -410.48 -16.507603 49.354757 -43.60379 -55.273777 -410.48 0 95600 -410.48001 -410.48001 -0.20013476 1.7006425 -0.39964486 -1.9014019 -410.48001 0 95700 -410.48001 -410.48001 0.2311271 0.32410352 0.61570704 -0.24642927 -410.48001 0 95800 -410.48001 -410.48001 0.59390639 0.36063349 1.0368063 0.38427935 -410.48001 0 95900 -410.48001 -410.48001 0.079736135 -0.12581011 0.17755526 0.18746326 -410.48001 0 96000 -410.48001 -410.48001 0.012062513 -0.0022081568 0.021831116 0.016564578 -410.48001 0 96100 -410.48001 -410.48001 0.00012437604 0.00018406518 8.8980854e-05 0.00010008208 -410.48001 0 96200 -410.48001 -410.48001 6.7048276e-09 1.3924417e-08 -2.0873033e-08 2.70631e-08 -410.48001 0 96300 -410.48001 -410.48001 4.8196467e-09 8.5549589e-09 2.6576759e-09 3.2463055e-09 -410.48001 0 96400 -410.48001 -410.48001 1.7209926e-09 4.358963e-09 -8.7428854e-10 1.6783034e-09 -410.48001 0 96434 -410.48001 -410.48001 -2.1970529e-09 -1.7381259e-09 -1.79508e-09 -3.0579529e-09 -410.48001 0 Loop time of 0.763198 on 1 procs for 881 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479995893 -410.480013599 -410.480013599 Force two-norm initial, final = 0.075284 3.57692e-12 Force max component initial, final = 0.0472678 2.61507e-12 Final line search alpha, max atom move = 1 2.61507e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62714 | 0.62714 | 0.62714 | 0.0 | 82.17 Neigh | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 0.25 Comm | 0.018818 | 0.018818 | 0.018818 | 0.0 | 2.47 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.11 Other | | 0.1143 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96434 -410.48575 -410.48575 -17.219636 50.936838 -45.539965 -57.055782 -410.48575 0 96500 -410.48577 -410.48577 1.0715981 2.3581548 5.1206277 -4.2639881 -410.48577 0 96600 -410.48577 -410.48577 0.051355583 0.10010346 0.057683746 -0.0037204517 -410.48577 0 96700 -410.48577 -410.48577 0.032030661 0.03827995 0.063736771 -0.0059247385 -410.48577 0 96787 -410.48577 -410.48577 -0.00017208125 0.0014151865 -0.0045471169 0.0026156866 -410.48577 0 Loop time of 0.348568 on 1 procs for 353 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485753257 -410.485771928 -410.485771928 Force two-norm initial, final = 0.0778714 5.23802e-06 Force max component initial, final = 0.0487911 3.88851e-06 Final line search alpha, max atom move = 1 3.88851e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31202 | 0.31202 | 0.31202 | 0.0 | 89.52 Neigh | 0.0022349 | 0.0022349 | 0.0022349 | 0.0 | 0.64 Comm | 0.0078905 | 0.0078905 | 0.0078905 | 0.0 | 2.26 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.09 Other | | 0.02604 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96787 -410.49153 -410.49153 -17.850012 52.469816 -47.431123 -58.588728 -410.49153 0 96800 -410.49155 -410.49155 8.6164567 8.7505313 19.064546 -1.9657072 -410.49155 0 96900 -410.49155 -410.49155 0.022179944 0.3284589 0.22189377 -0.48381283 -410.49155 0 97000 -410.49155 -410.49155 0.13090034 0.22972642 0.20153025 -0.038555665 -410.49155 0 97100 -410.49155 -410.49155 0.06381305 0.049648106 0.038488794 0.10330225 -410.49155 0 Loop time of 0.40413 on 1 procs for 313 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49153362 -410.491553233 -410.491553233 Force two-norm initial, final = 0.080275 0.000107247 Force max component initial, final = 0.0501013 8.83388e-05 Final line search alpha, max atom move = 1 8.83388e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36724 | 0.36724 | 0.36724 | 0.0 | 90.87 Neigh | 0.0036271 | 0.0036271 | 0.0036271 | 0.0 | 0.90 Comm | 0.0077932 | 0.0077932 | 0.0077932 | 0.0 | 1.93 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.08 Other | | 0.02511 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97100 -410.49732 -410.49732 -17.374925 54.010984 -48.449861 -57.685897 -410.49732 0 97200 -410.49734 -410.49734 -0.069504807 1.5095772 0.13721731 -1.855309 -410.49734 0 97300 -410.49734 -410.49734 0.0041419502 0.095871822 -0.1150772 0.031631226 -410.49734 0 97400 -410.49734 -410.49734 0.00032291597 -0.02507117 -0.018796428 0.044836346 -410.49734 0 97500 -410.49734 -410.49734 -0.00017913761 -0.0001844347 -0.00018855864 -0.00016441949 -410.49734 0 97600 -410.49734 -410.49734 -8.0570951e-10 -2.762064e-08 -7.3053314e-09 3.2508843e-08 -410.49734 0 97700 -410.49734 -410.49734 1.2196015e-09 -2.4061495e-09 2.8489957e-09 3.2159582e-09 -410.49734 0 97730 -410.49734 -410.49734 1.6235382e-09 2.4262818e-09 1.2112177e-09 1.233115e-09 -410.49734 0 Loop time of 0.531852 on 1 procs for 630 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49731742 -410.497336657 -410.497336657 Force two-norm initial, final = 0.0809809 3.13665e-12 Force max component initial, final = 0.0493286 2.07465e-12 Final line search alpha, max atom move = 1 2.07465e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44084 | 0.44084 | 0.44084 | 0.0 | 82.89 Neigh | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.29 Comm | 0.017156 | 0.017156 | 0.017156 | 0.0 | 3.23 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.13 Other | | 0.07144 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97730 -410.50308 -410.50308 -17.343347 55.369553 -49.809441 -57.590153 -410.50308 0 97800 -410.5031 -410.5031 -1.8484148 -2.4415016 -3.212371 0.1086282 -410.5031 0 97900 -410.5031 -410.5031 -0.046036899 -0.14748357 0.12650484 -0.11713197 -410.5031 0 98000 -410.5031 -410.5031 -0.045173736 0.022665536 -0.15372132 -0.0044654231 -410.5031 0 98100 -410.5031 -410.5031 -0.014362446 0.0039798981 -0.039660402 -0.007406834 -410.5031 0 98111 -410.5031 -410.5031 0.00046228904 -0.00045527902 0.00018303802 0.0016591081 -410.5031 0 Loop time of 0.467193 on 1 procs for 381 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503080298 -410.503099623 -410.503099623 Force two-norm initial, final = 0.0821897 6.41008e-06 Force max component initial, final = 0.049246 1.41875e-06 Final line search alpha, max atom move = 1 1.41875e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37679 | 0.37679 | 0.37679 | 0.0 | 80.65 Neigh | 0.012456 | 0.012456 | 0.012456 | 0.0 | 2.67 Comm | 0.010165 | 0.010165 | 0.010165 | 0.0 | 2.18 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.11 Other | | 0.06721 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98111 -410.5088 -410.5088 -17.179378 56.704745 -51.084109 -57.158771 -410.5088 0 98200 -410.50882 -410.50882 -2.0013332 -2.2870734 -1.6811549 -2.0357715 -410.50882 0 98300 -410.50882 -410.50882 0.002868053 0.0034423558 0.0039848434 0.00117696 -410.50882 0 98400 -410.50882 -410.50882 1.3388902e-06 3.9741747e-06 -1.5013329e-06 1.5438287e-06 -410.50882 0 98437 -410.50882 -410.50882 1.2805195e-07 -9.8639247e-07 1.6460601e-06 -2.7551176e-07 -410.50882 0 Loop time of 0.279962 on 1 procs for 326 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.508800188 -410.508819421 -410.508819421 Force two-norm initial, final = 0.0831816 1.85145e-09 Force max component initial, final = 0.0488765 1.40758e-09 Final line search alpha, max atom move = 1 1.40758e-09 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23534 | 0.23534 | 0.23534 | 0.0 | 84.06 Neigh | 0.0044799 | 0.0044799 | 0.0044799 | 0.0 | 1.60 Comm | 0.0091493 | 0.0091493 | 0.0091493 | 0.0 | 3.27 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.14 Other | | 0.03053 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98437 -410.51445 -410.51445 -16.945458 57.963787 -52.309344 -56.490819 -410.51445 0 98500 -410.51447 -410.51447 3.3313468 1.3294597 3.5913992 5.0731816 -410.51447 0 98600 -410.51447 -410.51447 -0.29175339 1.1430191 -0.45420316 -1.5640761 -410.51447 0 98700 -410.51447 -410.51447 -0.033529063 -0.10043257 0.05687308 -0.057027702 -410.51447 0 98800 -410.51447 -410.51447 0.0017317626 0.00037802626 0.0051972957 -0.00038003418 -410.51447 0 98900 -410.51447 -410.51447 -1.0147918e-05 -0.00023092287 0.00024691763 -4.6438512e-05 -410.51447 0 99000 -410.51447 -410.51447 5.7408571e-09 6.2284176e-07 1.9495534e-07 -8.0057454e-07 -410.51447 0 99054 -410.51447 -410.51447 -6.6654623e-08 -1.7797452e-08 -3.5900179e-08 -1.4626624e-07 -410.51447 0 Loop time of 0.691413 on 1 procs for 617 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514453479 -410.514472486 -410.514472486 Force two-norm initial, final = 0.084004 1.31694e-10 Force max component initial, final = 0.0495643 1.25073e-10 Final line search alpha, max atom move = 1 1.25073e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5228 | 0.5228 | 0.5228 | 0.0 | 75.61 Neigh | 0.019913 | 0.019913 | 0.019913 | 0.0 | 2.88 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 2.37 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.1315 | | | 19.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99054 -410.52002 -410.52002 -16.639682 59.141029 -53.482912 -55.577163 -410.52002 0 99100 -410.52003 -410.52003 -1.8996649 -1.2906379 2.6309895 -7.0393461 -410.52003 0 99200 -410.52003 -410.52003 0.082642692 0.094833644 0.070621428 0.082473004 -410.52003 0 99300 -410.52003 -410.52003 -0.0061230157 -0.0029366771 -0.011096481 -0.0043358892 -410.52003 0 99400 -410.52003 -410.52003 5.1394921e-06 0.00040758998 -0.00027808872 -0.00011408278 -410.52003 0 99454 -410.52003 -410.52003 -3.2133643e-05 -3.7693441e-05 -2.6617161e-05 -3.2090327e-05 -410.52003 0 Loop time of 0.324569 on 1 procs for 400 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.520015789 -410.520034428 -410.520034428 Force two-norm initial, final = 0.084652 7.87718e-08 Force max component initial, final = 0.0505703 3.22288e-08 Final line search alpha, max atom move = 1 3.22288e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27236 | 0.27236 | 0.27236 | 0.0 | 83.91 Neigh | 0.0034044 | 0.0034044 | 0.0034044 | 0.0 | 1.05 Comm | 0.010801 | 0.010801 | 0.010801 | 0.0 | 3.33 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.15 Other | | 0.03744 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99454 -410.52546 -410.52546 -16.260374 60.232677 -54.601837 -54.411961 -410.52546 0 99500 -410.52548 -410.52548 -2.5095378 1.0111895 -1.9669762 -6.5728267 -410.52548 0 99600 -410.52548 -410.52548 -0.72481618 -1.4595895 0.72469434 -1.4395534 -410.52548 0 99700 -410.52548 -410.52548 -0.043109209 -0.12706813 0.009856619 -0.012116118 -410.52548 0 99800 -410.52548 -410.52548 -0.044134544 -0.079236655 -0.09152041 0.038353434 -410.52548 0 99900 -410.52548 -410.52548 -0.00023934796 2.6447523e-05 -0.00043079553 -0.00031369587 -410.52548 0 99938 -410.52548 -410.52548 -0.00053906171 -0.00079181841 -0.00025091458 -0.00057445215 -410.52548 0 Loop time of 0.382194 on 1 procs for 484 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.525461938 -410.525480071 -410.525480071 Force two-norm initial, final = 0.0851258 8.64649e-07 Force max component initial, final = 0.0515031 6.77015e-07 Final line search alpha, max atom move = 1 6.77015e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32078 | 0.32078 | 0.32078 | 0.0 | 83.93 Neigh | 0.0040483 | 0.0040483 | 0.0040483 | 0.0 | 1.06 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 3.35 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.04394 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99938 -410.53077 -410.53077 -15.804451 61.234149 -55.661818 -52.985685 -410.53077 0 100000 -410.53078 -410.53078 3.1370621 1.3441169 2.1291648 5.9379046 -410.53078 0 100100 -410.53078 -410.53078 0.48298119 0.30174838 0.76724785 0.37994734 -410.53078 0 100200 -410.53078 -410.53078 0.11755108 0.43268072 0.027209108 -0.10723657 -410.53078 0 100300 -410.53078 -410.53078 -0.26206535 -0.14256222 -0.39081252 -0.25282131 -410.53078 0 100400 -410.53078 -410.53078 0.00016423233 -0.0010589219 0.0011244585 0.00042716039 -410.53078 0 100479 -410.53078 -410.53078 -4.8621847e-07 -4.3042632e-06 -1.7993112e-06 4.644919e-06 -410.53078 0 Loop time of 0.685302 on 1 procs for 541 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530766016 -410.530783506 -410.530783506 Force two-norm initial, final = 0.0854235 2.89307e-08 Force max component initial, final = 0.0523588 5.9495e-09 Final line search alpha, max atom move = 1 5.9495e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56786 | 0.56786 | 0.56786 | 0.0 | 82.86 Neigh | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.23 Comm | 0.02213 | 0.02213 | 0.02213 | 0.0 | 3.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.09301 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100479 -410.5359 -410.5359 -15.268927 62.14343 -56.659326 -51.290884 -410.5359 0 100500 -410.53592 -410.53592 -3.9068491 -6.7264265 1.5575288 -6.5516497 -410.53592 0 100600 -410.53592 -410.53592 0.44949867 0.6329785 0.27366937 0.44184814 -410.53592 0 100700 -410.53592 -410.53592 -0.00019104657 0.00075384314 0.00085998867 -0.0021869715 -410.53592 0 100800 -410.53592 -410.53592 -1.7774672e-05 -6.1657648e-05 -0.00012017546 0.0001285091 -410.53592 0 100900 -410.53592 -410.53592 -7.3087753e-11 -4.1756307e-09 1.549146e-09 2.4072214e-09 -410.53592 0 101000 -410.53592 -410.53592 -1.0400746e-09 -3.0047064e-09 5.7001874e-11 -1.7251913e-10 -410.53592 0 101100 -410.53592 -410.53592 -1.2335866e-09 -2.8262104e-09 -1.1025448e-10 -7.6429499e-10 -410.53592 0 101189 -410.53592 -410.53592 -3.7641633e-09 -7.9044898e-09 -1.3726626e-09 -2.0153376e-09 -410.53592 0 Loop time of 0.500844 on 1 procs for 710 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535901436 -410.535918152 -410.535918152 Force two-norm initial, final = 0.085547 7.13004e-12 Force max component initial, final = 0.0531356 6.75827e-12 Final line search alpha, max atom move = 1 6.75827e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40647 | 0.40647 | 0.40647 | 0.0 | 81.16 Neigh | 0.016406 | 0.016406 | 0.016406 | 0.0 | 3.28 Comm | 0.014513 | 0.014513 | 0.014513 | 0.0 | 2.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.12 Other | | 0.06271 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101189 -410.54084 -410.54084 -14.655208 62.953846 -57.592968 -49.3265 -410.54084 0 101200 -410.54085 -410.54085 -0.90240723 -2.195133 5.3040411 -5.8161297 -410.54085 0 101300 -410.54086 -410.54086 -0.13846197 -0.075104553 -0.080786822 -0.25949453 -410.54086 0 101400 -410.54086 -410.54086 -0.26507757 -0.45246881 0.11301447 -0.45577837 -410.54086 0 101500 -410.54086 -410.54086 -0.10040242 -0.12854206 -0.066184382 -0.10648082 -410.54086 0 101600 -410.54086 -410.54086 0.00062488454 0.0014586739 -0.0043278189 0.0047437986 -410.54086 0 101700 -410.54086 -410.54086 0.0060570532 0.0063469093 0.0084746589 0.0033495915 -410.54086 0 101800 -410.54086 -410.54086 -6.2302825e-07 -1.295061e-05 -2.1249278e-05 3.2330803e-05 -410.54086 0 101885 -410.54086 -410.54086 5.3215049e-06 3.7094514e-06 6.9876704e-06 5.2673928e-06 -410.54086 0 Loop time of 0.828879 on 1 procs for 696 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540841002 -410.540856826 -410.540856826 Force two-norm initial, final = 0.0855016 1.21984e-08 Force max component initial, final = 0.053828 5.97491e-09 Final line search alpha, max atom move = 1 5.97491e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68696 | 0.68696 | 0.68696 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031347 | 0.031347 | 0.031347 | 0.0 | 3.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00352 | 0.00352 | 0.00352 | 0.0 | 0.42 Other | | 0.1069 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101885 -410.54556 -410.54556 -13.962622 63.661838 -58.460273 -47.089432 -410.54556 0 101900 -410.54557 -410.54557 3.6619568 5.9488457 2.1433193 2.8937054 -410.54557 0 102000 -410.54557 -410.54557 0.37389026 0.59619853 -0.14558107 0.67105332 -410.54557 0 102100 -410.54557 -410.54557 0.124277 0.15291837 0.088388596 0.13152403 -410.54557 0 102200 -410.54557 -410.54557 0.016642145 0.033815858 0.019244267 -0.00313369 -410.54557 0 102300 -410.54557 -410.54557 -1.018542e-05 -2.8472202e-06 -1.8993772e-05 -8.7152691e-06 -410.54557 0 102400 -410.54557 -410.54557 -1.3392112e-09 1.32327e-08 9.4591512e-10 -1.8196249e-08 -410.54557 0 102500 -410.54557 -410.54557 -2.3085665e-09 5.4942154e-09 -7.0410326e-09 -5.3788824e-09 -410.54557 0 102554 -410.54557 -410.54557 -3.1760253e-09 -4.293093e-09 -5.4113889e-09 1.7640602e-10 -410.54557 0 Loop time of 0.8072 on 1 procs for 669 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545556995 -410.54557182 -410.54557182 Force two-norm initial, final = 0.0852938 6.00261e-12 Force max component initial, final = 0.0544327 4.62704e-12 Final line search alpha, max atom move = 1 4.62704e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67596 | 0.67596 | 0.67596 | 0.0 | 83.74 Neigh | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.12 Comm | 0.016115 | 0.016115 | 0.016115 | 0.0 | 2.00 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.08 Other | | 0.1134 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 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 = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102554 -410.55004 -410.55004 -43.996817 43.935015 -65.419028 -110.50644 -410.55004 0 102600 -410.5501 -410.5501 -7.276901 -12.628537 -7.3372459 -1.8649196 -410.5501 0 102700 -410.55011 -410.55011 -6.4278388 -3.326126 -9.3338629 -6.6235275 -410.55011 0 102800 -410.55012 -410.55012 -0.013623073 -1.249549 -0.11148211 1.3201619 -410.55012 0 102900 -410.55012 -410.55012 -0.036844119 0.46479793 -0.29465193 -0.28067836 -410.55012 0 103000 -410.55012 -410.55012 -0.044754292 0.046298538 0.054449012 -0.23501043 -410.55012 0 103055 -410.55012 -410.55012 0.00072202022 0.0023018883 0.034101275 -0.034237103 -410.55012 0 Loop time of 0.50573 on 1 procs for 501 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.550037508 -410.550115535 -410.550115535 Force two-norm initial, final = 0.118027 4.15968e-05 Force max component initial, final = 0.0944853 2.92742e-05 Final line search alpha, max atom move = 1 2.92742e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40828 | 0.40828 | 0.40828 | 0.0 | 80.73 Neigh | 0.018666 | 0.018666 | 0.018666 | 0.0 | 3.69 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 3.01 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.11 Other | | 0.0629 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 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 = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103055 -410.55448 -410.55448 -5.3662017 70.114146 -58.837016 -27.375735 -410.55448 0 103100 -410.55449 -410.55449 -2.4222053 -3.5436281 -0.56886197 -3.1541257 -410.55449 0 103200 -410.55449 -410.55449 -0.060253228 -0.06824876 0.12199978 -0.2345107 -410.55449 0 103300 -410.55449 -410.55449 -0.002123166 -0.013501951 0.0076124573 -0.00048000398 -410.55449 0 103400 -410.55449 -410.55449 4.1653643e-06 9.6095564e-06 7.124007e-06 -4.2374705e-06 -410.55449 0 103500 -410.55449 -410.55449 -9.5222909e-09 -9.998243e-09 -2.6179979e-09 -1.5950632e-08 -410.55449 0 103600 -410.55449 -410.55449 1.1098297e-09 1.2386707e-09 2.4937193e-09 -4.0290094e-10 -410.55449 0 103671 -410.55449 -410.55449 -4.2807994e-09 -5.9915035e-09 -2.4623109e-09 -4.3885837e-09 -410.55449 0 Loop time of 0.811476 on 1 procs for 616 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.554479584 -410.554490746 -410.554490746 Force two-norm initial, final = 0.0825553 7.07197e-12 Force max component initial, final = 0.0599462 5.12229e-12 Final line search alpha, max atom move = 1 5.12229e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6901 | 0.6901 | 0.6901 | 0.0 | 85.04 Neigh | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.24 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 1.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.09 Other | | 0.1032 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103671 -410.55853 -410.55853 -12.335201 65.209315 -61.068145 -41.146772 -410.55853 0 103700 -410.55854 -410.55854 0.87632723 1.0900651 -1.8187155 3.3576322 -410.55854 0 103800 -410.55854 -410.55854 0.44784438 0.73607288 0.78458463 -0.17712437 -410.55854 0 103900 -410.55854 -410.55854 0.067807853 0.12028771 0.1009739 -0.017838046 -410.55854 0 103957 -410.55854 -410.55854 -0.028302598 -0.03609672 -0.047293917 -0.0015171564 -410.55854 0 Loop time of 0.431974 on 1 procs for 286 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558528527 -410.558540383 -410.558540383 Force two-norm initial, final = 0.084922 0.000103152 Force max component initial, final = 0.0557525 4.04367e-05 Final line search alpha, max atom move = 1 4.04367e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36808 | 0.36808 | 0.36808 | 0.0 | 85.21 Neigh | 0.003387 | 0.003387 | 0.003387 | 0.0 | 0.78 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 5.33 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.08 Other | | 0.03711 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103957 -410.56224 -410.56224 -11.013651 65.664091 -61.625196 -37.079849 -410.56224 0 104000 -410.56226 -410.56226 -0.46735191 -1.1459588 -0.5835854 0.32748846 -410.56226 0 104100 -410.56226 -410.56226 -0.14750337 -0.049778288 -0.54257523 0.14984342 -410.56226 0 104200 -410.56226 -410.56226 -0.0079496088 0.026765736 -0.028443347 -0.022171215 -410.56226 0 104300 -410.56226 -410.56226 -0.0046884211 0.0054720933 -0.037249018 0.017711661 -410.56226 0 104321 -410.56226 -410.56226 0.021361295 0.0040611403 0.048052853 0.011969891 -410.56226 0 Loop time of 0.486635 on 1 procs for 364 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.562244998 -410.562255479 -410.562255479 Force two-norm initial, final = 0.0839695 4.62118e-05 Force max component initial, final = 0.0561408 4.10853e-05 Final line search alpha, max atom move = 1 4.10853e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39036 | 0.39036 | 0.39036 | 0.0 | 80.22 Neigh | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.21 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 4.25 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.07 Other | | 0.07418 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104321 -410.5656 -410.5656 -9.8624384 65.855233 -62.025187 -33.417361 -410.5656 0 104400 -410.5656 -410.5656 -0.48678641 -0.36398923 -0.21107348 -0.88529651 -410.5656 0 104500 -410.5656 -410.5656 -0.089177716 -0.081965242 -0.16915863 -0.016409272 -410.5656 0 104600 -410.5656 -410.5656 0.0040742001 0.01029418 0.0077054731 -0.0057770532 -410.5656 0 104700 -410.5656 -410.5656 8.1992599e-05 -0.00067750648 -0.00049432994 0.0014178142 -410.5656 0 104800 -410.5656 -410.5656 2.8690248e-08 3.6466521e-08 1.8411015e-08 3.1193207e-08 -410.5656 0 104821 -410.5656 -410.5656 3.1915261e-09 1.5397181e-09 6.9286016e-09 1.1062585e-09 -410.5656 0 Loop time of 0.489866 on 1 procs for 500 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565595126 -410.565604318 -410.565604318 Force two-norm initial, final = 0.0830441 6.35442e-12 Force max component initial, final = 0.0563037 5.92394e-12 Final line search alpha, max atom move = 1 5.92394e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41004 | 0.41004 | 0.41004 | 0.0 | 83.70 Neigh | 0.0117 | 0.0117 | 0.0117 | 0.0 | 2.39 Comm | 0.010523 | 0.010523 | 0.010523 | 0.0 | 2.15 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.09 Other | | 0.05707 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104821 -410.56855 -410.56855 -8.6968839 65.878147 -62.481633 -29.487166 -410.56855 0 104900 -410.56856 -410.56856 0.11007458 -0.6756283 0.93286039 0.072991663 -410.56856 0 105000 -410.56856 -410.56856 0.022787129 0.35688143 0.00026569853 -0.28878574 -410.56856 0 105100 -410.56856 -410.56856 -0.20967733 -0.2834684 -0.046325687 -0.29923792 -410.56856 0 105200 -410.56856 -410.56856 0.064058898 0.089247665 0.076528388 0.02640064 -410.56856 0 105300 -410.56856 -410.56856 1.5936814e-05 1.7928598e-05 1.6156698e-05 1.3725144e-05 -410.56856 0 105400 -410.56856 -410.56856 4.2518649e-09 1.1184259e-08 7.5440268e-10 8.1693343e-10 -410.56856 0 105476 -410.56856 -410.56856 4.695325e-09 4.4066788e-09 8.3484817e-09 1.3308145e-09 -410.56856 0 Loop time of 0.506293 on 1 procs for 655 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568550162 -410.568558104 -410.568558104 Force two-norm initial, final = 0.0820943 1.17793e-11 Force max component initial, final = 0.0563229 7.13789e-12 Final line search alpha, max atom move = 1 7.13789e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4433 | 0.4433 | 0.4433 | 0.0 | 87.56 Neigh | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 2.82 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04736 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105476 -410.57108 -410.57108 -7.4264106 65.777901 -62.801118 -25.256015 -410.57108 0 105500 -410.57109 -410.57109 1.1288904 1.296029 0.83391099 1.2567313 -410.57109 0 105600 -410.57109 -410.57109 0.0010308955 -0.0048336119 0.018831182 -0.010904883 -410.57109 0 105700 -410.57109 -410.57109 0.0011668569 -0.017429787 0.0098930712 0.011037286 -410.57109 0 105718 -410.57109 -410.57109 0.00011120712 0.00052189144 -0.00035125763 0.00016298755 -410.57109 0 Loop time of 0.226985 on 1 procs for 242 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.571081615 -410.571088384 -410.571088384 Force two-norm initial, final = 0.0810629 7.95124e-07 Force max component initial, final = 0.0562369 4.46163e-07 Final line search alpha, max atom move = 1 4.46163e-07 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20051 | 0.20051 | 0.20051 | 0.0 | 88.33 Neigh | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.39 Comm | 0.0056341 | 0.0056341 | 0.0056341 | 0.0 | 2.48 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.10 Other | | 0.01968 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105718 -410.57325 -410.57325 -53.196774 34.441633 -72.43647 -121.59548 -410.57325 0 105800 -410.57332 -410.57332 -4.6668909 -16.223082 -0.17470487 2.3971139 -410.57332 0 105900 -410.57332 -410.57332 -2.2330848 3.7945976 -6.7342051 -3.7596469 -410.57332 0 106000 -410.57333 -410.57333 2.4521614 3.4397925 0.083928625 3.8327631 -410.57333 0 106100 -410.57333 -410.57333 -0.012297689 -0.85387822 -0.16776984 0.984755 -410.57333 0 106200 -410.57333 -410.57333 0.00034325561 0.0067621204 -0.0021662041 -0.0035661494 -410.57333 0 106300 -410.57333 -410.57333 0.0001560086 0.00015617376 0.00016374747 0.00014810458 -410.57333 0 106357 -410.57333 -410.57333 7.2720055e-07 5.2620045e-07 9.6335596e-07 6.9204525e-07 -410.57333 0 Loop time of 0.432307 on 1 procs for 639 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573245524 -410.573327501 -410.573327501 Force two-norm initial, final = 0.126849 2.43593e-09 Force max component initial, final = 0.103958 8.23613e-10 Final line search alpha, max atom move = 1 8.23613e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35949 | 0.35949 | 0.35949 | 0.0 | 83.16 Neigh | 0.014321 | 0.014321 | 0.014321 | 0.0 | 3.31 Comm | 0.014209 | 0.014209 | 0.014209 | 0.0 | 3.29 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.13 Other | | 0.04359 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106357 -410.5751 -410.5751 0.62201178 69.391565 -62.408885 -5.1166441 -410.5751 0 106400 -410.5751 -410.5751 -0.0011344302 0.025562005 0.030328542 -0.059293837 -410.5751 0 106500 -410.5751 -410.5751 -0.0037200254 -0.040901081 -0.057467821 0.087208826 -410.5751 0 106600 -410.5751 -410.5751 -0.012683969 -0.0086214665 -0.0056673987 -0.023763043 -410.5751 0 106700 -410.5751 -410.5751 4.179237e-05 0.00061898042 4.4384895e-05 -0.0005379882 -410.5751 0 106800 -410.5751 -410.5751 1.737073e-07 2.5434201e-07 3.8697067e-07 -1.2019078e-07 -410.5751 0 106900 -410.5751 -410.5751 1.15279e-09 -1.1196382e-09 4.408126e-09 1.6988233e-10 -410.5751 0 106938 -410.5751 -410.5751 2.4974392e-09 2.5669232e-09 1.0977399e-09 3.8276545e-09 -410.5751 0 Loop time of 0.413009 on 1 procs for 581 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575098386 -410.575102682 -410.575102682 Force two-norm initial, final = 0.0800568 4.31429e-12 Force max component initial, final = 0.0593237 3.27232e-12 Final line search alpha, max atom move = 1 3.27232e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35926 | 0.35926 | 0.35926 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012253 | 0.012253 | 0.012253 | 0.0 | 2.97 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.12 Other | | 0.04087 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106938 -410.57636 -410.57636 -4.9484432 64.191809 -63.846361 -15.190778 -410.57636 0 107000 -410.57637 -410.57637 -0.027610453 0.034759117 -0.22308346 0.10549298 -410.57637 0 107100 -410.57637 -410.57637 -0.073140255 -0.066217663 -0.13652308 -0.016680024 -410.57637 0 107200 -410.57637 -410.57637 -0.055207016 -0.03933717 -0.076817309 -0.04946657 -410.57637 0 107300 -410.57637 -410.57637 -3.2199299e-05 -0.0050043792 0.0047777284 0.0001300529 -410.57637 0 107400 -410.57637 -410.57637 2.7427282e-09 -7.3578057e-08 7.8338675e-08 3.4675664e-09 -410.57637 0 107500 -410.57637 -410.57637 4.6034755e-09 1.1843423e-08 3.9776575e-09 -2.0106541e-09 -410.57637 0 107545 -410.57637 -410.57637 -7.55324e-09 -3.1648687e-09 -1.2657908e-08 -6.8369431e-09 -410.57637 0 Loop time of 0.441569 on 1 procs for 607 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.576363723 -410.576368317 -410.576368317 Force two-norm initial, final = 0.0786228 1.32493e-11 Force max component initial, final = 0.0548784 1.08219e-11 Final line search alpha, max atom move = 1 1.08219e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38589 | 0.38589 | 0.38589 | 0.0 | 87.39 Neigh | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.28 Comm | 0.01254 | 0.01254 | 0.01254 | 0.0 | 2.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.04124 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107545 -410.5771 -410.5771 -2.1818497 64.363866 -63.578999 -7.3304169 -410.5771 0 107600 -410.5771 -410.5771 -0.28511905 -0.26932617 -1.0829063 0.49687528 -410.5771 0 107700 -410.5771 -410.5771 -0.068542474 -0.011544607 -0.09565157 -0.098431245 -410.5771 0 107800 -410.5771 -410.5771 0.0036748459 0.0052514282 0.0018161588 0.0039569509 -410.5771 0 107846 -410.5771 -410.5771 -0.0024054145 -0.0020958523 -0.0010517111 -0.0040686801 -410.5771 0 Loop time of 0.249534 on 1 procs for 301 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577100816 -410.577104573 -410.577104573 Force two-norm initial, final = 0.0776726 4.74168e-06 Force max component initial, final = 0.0550253 3.47836e-06 Final line search alpha, max atom move = 1 3.47836e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20985 | 0.20985 | 0.20985 | 0.0 | 84.10 Neigh | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.25 Comm | 0.0061572 | 0.0061572 | 0.0061572 | 0.0 | 2.47 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.11 Other | | 0.03258 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107846 -410.57728 -410.57728 -0.53895595 63.606926 -63.449523 -1.7742714 -410.57728 0 107900 -410.57729 -410.57729 -0.1409125 -0.264233 -0.04486589 -0.11363859 -410.57729 0 108000 -410.57729 -410.57729 -0.012381771 -0.016200891 -0.034654172 0.01370975 -410.57729 0 108100 -410.57729 -410.57729 -0.0021246796 0.0051916042 0.00070382234 -0.012269465 -410.57729 0 108199 -410.57729 -410.57729 5.6427836e-05 0.00048659076 -0.0053437719 0.0050264647 -410.57729 0 Loop time of 0.232989 on 1 procs for 353 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577282073 -410.577285567 -410.577285567 Force two-norm initial, final = 0.0768756 6.32592e-06 Force max component initial, final = 0.0543781 4.56868e-06 Final line search alpha, max atom move = 1 4.56868e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19966 | 0.19966 | 0.19966 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081546 | 0.0081546 | 0.0081546 | 0.0 | 3.50 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.14 Other | | 0.02479 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:35 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, 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 -409.52767 -409.52767 3085.1476 -1202.8884 -1202.8884 11661.22 -409.52767 0 100 -410.09702 -410.09702 -138.11191 -5.8801313 -420.51984 12.064248 -410.09702 0 200 -410.10064 -410.10064 57.756119 432.14099 81.012321 -339.88496 -410.10064 0 300 -410.10138 -410.10138 -0.84169329 0.51757426 0.089036126 -3.1316903 -410.10138 0 400 -410.46305 -410.46305 -255.0168 -390.59193 -192.50197 -181.95651 -410.46305 0 500 -410.54647 -410.54647 -42.877957 -235.23113 126.56509 -19.967835 -410.54647 0 600 -410.56895 -410.56895 1.3936461 2.266105 -100.06789 101.98273 -410.56895 0 700 -410.58066 -410.58066 -52.035255 -51.500531 -56.616702 -47.988533 -410.58066 0 800 -410.60056 -410.60056 -57.638456 -75.630759 40.082518 -137.36713 -410.60056 0 900 -410.60482 -410.60482 31.397118 44.358358 57.798558 -7.9655617 -410.60482 0 1000 -410.60633 -410.60633 32.972488 28.959021 2.1174746 67.84097 -410.60633 0 1100 -410.60698 -410.60698 34.880277 -22.152188 98.827862 27.965157 -410.60698 0 1200 -410.60967 -410.60967 -20.183071 -46.205258 -6.9415968 -7.4023596 -410.60967 0 1300 -410.60991 -410.60991 -18.189369 -21.836476 -9.552412 -23.179219 -410.60991 0 1400 -410.60993 -410.60993 -5.0773085 -6.6949551 -13.256843 4.7198731 -410.60993 0 1500 -410.60995 -410.60995 0.67584967 1.6441956 1.3177385 -0.93438501 -410.60995 0 1600 -410.60995 -410.60995 1.9379165 1.791717 1.2923198 2.7297128 -410.60995 0 1700 -410.60995 -410.60995 0.76690126 0.91339616 0.59525308 0.79205454 -410.60995 0 1800 -410.60995 -410.60995 1.3005465 1.1024641 2.198117 0.60105832 -410.60995 0 1900 -410.60995 -410.60995 0.12516387 0.12436664 0.12073888 0.13038611 -410.60995 0 2000 -410.60995 -410.60995 -0.21852625 -0.33409959 -0.093035406 -0.22844376 -410.60995 0 2100 -410.60995 -410.60995 -0.024284333 -0.041674257 -0.02778201 -0.0033967328 -410.60995 0 2180 -410.60995 -410.60995 -1.2113101e-05 0.0010208663 0.00081393595 -0.0018711415 -410.60995 0 Loop time of 2.40037 on 1 procs for 2180 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.527668507 -410.609952955 -410.609952955 Force two-norm initial, final = 11.1232 3.41157e-06 Force max component initial, final = 9.97141 1.6e-06 Final line search alpha, max atom move = 1 1.6e-06 Iterations, force evaluations = 2180 4354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5763 | 1.5763 | 1.5763 | 0.0 | 65.67 Neigh | 0.52678 | 0.52678 | 0.52678 | 0.0 | 21.95 Comm | 0.089644 | 0.089644 | 0.089644 | 0.0 | 3.73 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2072 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 823 Dangerous builds = 481 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 : 2180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180 -409.47139 -409.47139 3259.5103 2293.2368 -4592.6997 12077.994 -409.47139 0 2200 -410.02574 -410.02574 -306.71722 -22.062456 -392.86712 -505.22208 -410.02574 0 2300 -410.44257 -410.44257 -797.62297 -475.76464 -957.08059 -960.02368 -410.44257 0 2400 -410.56406 -410.56406 -222.24613 280.41762 -50.44591 -896.7101 -410.56406 0 2500 -410.59475 -410.59475 -0.88815942 -100.54099 -82.316071 180.19259 -410.59475 0 2600 -410.59994 -410.59994 76.431646 44.716413 161.36258 23.215945 -410.59994 0 2700 -410.60099 -410.60099 -15.707286 -36.535195 -1.8977274 -8.6889351 -410.60099 0 2800 -410.60163 -410.60163 -5.1202771 -58.775301 52.713585 -9.2991158 -410.60163 0 2900 -410.60194 -410.60194 34.52671 28.68085 46.653945 28.245336 -410.60194 0 3000 -410.60205 -410.60205 -8.5685287 -12.589895 -23.515914 10.400223 -410.60205 0 3100 -410.6021 -410.6021 -0.16719926 5.946627 -11.109825 4.6616004 -410.6021 0 3200 -410.60217 -410.60217 2.3581482 0.25420115 6.8855468 -0.065303417 -410.60217 0 3300 -410.60219 -410.60219 3.0508729 6.4740066 4.8147912 -2.1361792 -410.60219 0 3400 -410.60221 -410.60221 2.9282691 5.2718045 2.7333892 0.77961357 -410.60221 0 3500 -410.60221 -410.60221 0.90855141 1.0032928 -0.14621406 1.8685755 -410.60221 0 3600 -410.60223 -410.60223 -2.211562 5.2105298 -15.885832 4.0406159 -410.60223 0 3700 -410.60223 -410.60223 0.72910627 -0.07648169 0.68798035 1.5758202 -410.60223 0 3800 -410.60223 -410.60223 0.85496854 -0.097626276 0.73685243 1.9256795 -410.60223 0 3900 -410.60223 -410.60223 0.7242426 0.80212539 0.44221865 0.92838375 -410.60223 0 4000 -410.60223 -410.60223 -1.0853053 -0.72132134 -1.536592 -0.99800245 -410.60223 0 4100 -410.60223 -410.60223 0.28466365 0.70536739 0.53572279 -0.38709923 -410.60223 0 4200 -410.60223 -410.60223 -0.18769147 -0.28146138 -0.46503902 0.18342599 -410.60223 0 4300 -410.60223 -410.60223 -0.056039627 -0.092256228 -0.080830536 0.0049678832 -410.60223 0 4400 -410.60223 -410.60223 0.035028161 0.0041884599 0.048754675 0.052141348 -410.60223 0 4500 -410.60223 -410.60223 -0.0087321884 -0.038059682 -0.025084397 0.036947514 -410.60223 0 4502 -410.60223 -410.60223 0.091943647 0.065099718 0.1208545 0.08987672 -410.60223 0 Loop time of 1.85389 on 1 procs for 2322 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.471392106 -410.602230752 -410.602230752 Force two-norm initial, final = 12.2007 0.000140973 Force max component initial, final = 10.3272 0.000103633 Final line search alpha, max atom move = 1 0.000103633 Iterations, force evaluations = 2322 4642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4299 | 1.4299 | 1.4299 | 0.0 | 77.13 Neigh | 0.19867 | 0.19867 | 0.19867 | 0.0 | 10.72 Comm | 0.061831 | 0.061831 | 0.061831 | 0.0 | 3.34 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.163 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 473 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4502 -410.38036 -410.38036 663.39817 -2116.7148 2087.0257 2019.8837 -410.38036 0 4600 -410.40468 -410.40468 -49.802819 -76.196256 -39.287193 -33.925009 -410.40468 0 4700 -410.40472 -410.40472 -5.9914968 -5.7204665 -13.108703 0.85467876 -410.40472 0 4800 -410.40473 -410.40473 0.039396934 -0.12436901 0.09536737 0.14719244 -410.40473 0 4900 -410.40473 -410.40473 0.0029245259 -0.0037055473 0.00010493655 0.012374189 -410.40473 0 5000 -410.40473 -410.40473 -0.0022192031 -0.016240035 0.0098485217 -0.000266096 -410.40473 0 5100 -410.40473 -410.40473 -0.00048770485 -0.00060431056 -0.00069786491 -0.0001609391 -410.40473 0 5200 -410.40473 -410.40473 -5.3347183e-05 -5.4263527e-05 -5.6005348e-07 -0.00010521797 -410.40473 0 5290 -410.40473 -410.40473 5.0021961e-09 1.2577846e-08 8.3650726e-10 1.592235e-09 -410.40473 0 Loop time of 0.628076 on 1 procs for 788 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380355148 -410.404728317 -410.404728317 Force two-norm initial, final = 3.13166 1.1826e-11 Force max component initial, final = 1.80992 1.0779e-11 Final line search alpha, max atom move = 1 1.0779e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47144 | 0.47144 | 0.47144 | 0.0 | 75.06 Neigh | 0.080709 | 0.080709 | 0.080709 | 0.0 | 12.85 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 3.10 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.11 Other | | 0.05561 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 54 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5290 -410.4046 -410.4046 0.56597818 0.34966014 0.093986358 1.2542881 -410.4046 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5290 -410.4046 -410.4046 0.56597818 0.34966014 0.093986358 1.2542881 -410.4046 0 5300 -410.4046 -410.4046 -0.77208108 -0.68533237 -0.85917097 -0.77173988 -410.4046 0 5400 -410.4046 -410.4046 -0.0021458912 -0.0025661097 -0.001633245 -0.0022383189 -410.4046 0 5500 -410.4046 -410.4046 -7.4655029e-05 -0.00010105371 -6.7337781e-05 -5.5573595e-05 -410.4046 0 5600 -410.4046 -410.4046 -5.1101892e-06 -3.2923542e-06 -3.8521372e-06 -8.1860764e-06 -410.4046 0 5654 -410.4046 -410.4046 4.1501154e-08 1.2752301e-06 1.616424e-06 -2.7671506e-06 -410.4046 0 Loop time of 0.309411 on 1 procs for 364 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404601185 -410.404601219 -410.404601219 Force two-norm initial, final = 0.00132115 3.00055e-09 Force max component initial, final = 0.00107306 2.36733e-09 Final line search alpha, max atom move = 1 2.36733e-09 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27485 | 0.27485 | 0.27485 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077655 | 0.0077655 | 0.0077655 | 0.0 | 2.51 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.11 Other | | 0.02639 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 ... Setting up Verlet run ... Unit style : metal Current step : 5654 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5654 -410.40454 -410.40454 0.3710109 0.93387409 -0.35402783 0.53318643 -410.40454 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5654 -410.40454 -410.40454 0.3710109 0.93387409 -0.35402783 0.53318643 -410.40454 0 5700 -410.40454 -410.40454 0.092618327 0.092047525 0.078048536 0.10775892 -410.40454 0 5800 -410.40454 -410.40454 0.0009307721 -0.0024979891 0.0030753612 0.0022149442 -410.40454 0 5900 -410.40454 -410.40454 -4.9541728e-06 -2.7834968e-05 -8.1701482e-05 9.4673932e-05 -410.40454 0 6000 -410.40454 -410.40454 -2.2577475e-06 -5.827643e-06 -7.6252128e-06 6.6796132e-06 -410.40454 0 6100 -410.40454 -410.40454 8.7817914e-09 -1.1777172e-08 8.4029281e-09 2.9719618e-08 -410.40454 0 6127 -410.40454 -410.40454 2.9195978e-09 5.1658942e-09 1.2890809e-09 2.3038182e-09 -410.40454 0 Loop time of 0.279898 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404537873 -410.404537907 -410.404537907 Force two-norm initial, final = 0.00121298 5.0929e-12 Force max component initial, final = 0.000798942 4.41949e-12 Final line search alpha, max atom move = 1 4.41949e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23998 | 0.23998 | 0.23998 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093234 | 0.0093234 | 0.0093234 | 0.0 | 3.33 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.14 Other | | 0.03012 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6127 -410.40454 -410.40454 0.17630652 1.5179016 -0.80202242 -0.18695961 -410.40454 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6127 -410.40454 -410.40454 0.17630652 1.5179016 -0.80202242 -0.18695961 -410.40454 0 6200 -410.40454 -410.40454 -0.00076750144 -0.064656957 0.048556999 0.013797454 -410.40454 0 6300 -410.40454 -410.40454 -1.9042795e-05 -0.00013080034 8.8190127e-05 -1.4518169e-05 -410.40454 0 6400 -410.40454 -410.40454 7.9170908e-09 8.4850493e-07 -7.779309e-07 -4.6822755e-08 -410.40454 0 6500 -410.40454 -410.40454 -1.7270054e-09 -6.0295633e-10 -2.2685401e-09 -2.3095198e-09 -410.40454 0 6587 -410.40454 -410.40454 -1.4146412e-09 -2.5432283e-09 -1.8399901e-09 1.3929475e-10 -410.40454 0 Loop time of 0.353415 on 1 procs for 460 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404538261 -410.404538299 -410.404538299 Force two-norm initial, final = 0.00168283 3.084e-12 Force max component initial, final = 0.00129859 2.17576e-12 Final line search alpha, max atom move = 1 2.17576e-12 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30812 | 0.30812 | 0.30812 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010259 | 0.010259 | 0.010259 | 0.0 | 2.90 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.13 Other | | 0.0345 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6587 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6587 -410.40453 -410.40453 -0.063723008 -0.83213358 0.45721099 0.18375356 -410.40453 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6587 -410.40453 -410.40453 -0.063723008 -0.83213358 0.45721099 0.18375356 -410.40453 0 6600 -410.40453 -410.40453 -0.24963761 -0.18156642 -0.25180713 -0.31553928 -410.40453 0 6700 -410.40453 -410.40453 -0.0024218867 -0.007932601 0.022007826 -0.021340885 -410.40453 0 6800 -410.40453 -410.40453 -4.5793069e-05 -3.3103995e-05 -6.4037896e-05 -4.0237315e-05 -410.40453 0 6900 -410.40453 -410.40453 -1.6228224e-07 -2.3981918e-07 9.6312572e-07 -1.2101533e-06 -410.40453 0 7000 -410.40453 -410.40453 3.8242686e-09 5.26869e-09 3.4960519e-09 2.708064e-09 -410.40453 0 7100 -410.40453 -410.40453 4.5453316e-09 3.2212582e-09 3.3637162e-09 7.0510206e-09 -410.40453 0 7149 -410.40453 -410.40453 -2.1726692e-09 -2.9920959e-09 -2.360184e-09 -1.1657278e-09 -410.40453 0 Loop time of 0.371514 on 1 procs for 562 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530136 -410.404530147 -410.404530147 Force two-norm initial, final = 0.000925922 3.6103e-12 Force max component initial, final = 0.000711902 2.55978e-12 Final line search alpha, max atom move = 1 2.55978e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32117 | 0.32117 | 0.32117 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 3.09 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.13 Other | | 0.03829 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7149 -410.40454 -410.40454 -0.11243528 -0.68623232 0.3451991 0.0037273699 -410.40454 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7149 -410.40454 -410.40454 -0.11243528 -0.68623232 0.3451991 0.0037273699 -410.40454 0 7200 -410.40454 -410.40454 -0.008083233 0.0064189547 0.076289145 -0.1069578 -410.40454 0 7300 -410.40454 -410.40454 -0.0021804128 -0.001721149 -0.0026329871 -0.0021871022 -410.40454 0 7400 -410.40454 -410.40454 -7.5655561e-06 -1.7721506e-05 -2.3235504e-05 1.8260342e-05 -410.40454 0 7500 -410.40454 -410.40454 -9.0286117e-07 -1.7926645e-06 -5.8357534e-07 -3.3234366e-07 -410.40454 0 7600 -410.40454 -410.40454 9.631662e-09 2.9401521e-08 8.3134661e-09 -8.8200014e-09 -410.40454 0 7700 -410.40454 -410.40454 5.2108388e-09 -1.5064988e-10 6.5940508e-09 9.1891155e-09 -410.40454 0 7711 -410.40454 -410.40454 -3.0381694e-09 -1.6447067e-09 -4.4251679e-09 -3.0446337e-09 -410.40454 0 Loop time of 0.370972 on 1 procs for 562 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404537898 -410.404537907 -410.404537907 Force two-norm initial, final = 0.000764935 4.93176e-12 Force max component initial, final = 0.000587081 3.78579e-12 Final line search alpha, max atom move = 1 3.78579e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31909 | 0.31909 | 0.31909 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011831 | 0.011831 | 0.011831 | 0.0 | 3.19 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.15 Other | | 0.03938 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7711 -410.40453 -410.40453 0.062319633 0.32481232 -0.15855182 0.020698406 -410.40453 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7711 -410.40453 -410.40453 0.062319633 0.32481232 -0.15855182 0.020698406 -410.40453 0 7800 -410.40453 -410.40453 0.00029312911 0.00020114884 0.00052906353 0.00014917495 -410.40453 0 7900 -410.40453 -410.40453 2.8694391e-06 3.118764e-06 2.7935045e-06 2.6960487e-06 -410.40453 0 7915 -410.40453 -410.40453 9.9805357e-08 4.7123909e-07 1.3965546e-06 -1.5683776e-06 -410.40453 0 Loop time of 0.119853 on 1 procs for 204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404532034 -410.404532037 -410.404532037 Force two-norm initial, final = 0.000364973 1.85364e-09 Force max component initial, final = 0.000277881 1.34177e-09 Final line search alpha, max atom move = 1 1.34177e-09 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10291 | 0.10291 | 0.10291 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003897 | 0.003897 | 0.003897 | 0.0 | 3.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.15 Other | | 0.01282 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7915 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7915 -410.40453 -410.40453 0.05014868 0.36130658 -0.18655365 -0.024306888 -410.40453 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7915 -410.40453 -410.40453 0.05014868 0.36130658 -0.18655365 -0.024306888 -410.40453 0 8000 -410.40453 -410.40453 0.00054204915 0.0033411063 -0.0054039269 0.003688968 -410.40453 0 8100 -410.40453 -410.40453 0.00025789256 0.00029761531 0.00023947731 0.00023658505 -410.40453 0 8198 -410.40453 -410.40453 1.1468526e-07 6.8042923e-07 -1.320886e-06 9.8451257e-07 -410.40453 0 Loop time of 0.171152 on 1 procs for 283 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530144 -410.404530147 -410.404530147 Force two-norm initial, final = 0.000401066 1.73901e-09 Force max component initial, final = 0.000309103 1.13004e-09 Final line search alpha, max atom move = 1 1.13004e-09 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14691 | 0.14691 | 0.14691 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055439 | 0.0055439 | 0.0055439 | 0.0 | 3.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.15 Other | | 0.0184 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8198 -410.40453 -410.40453 0.037963004 0.39776576 -0.21455663 -0.069320116 -410.40453 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8198 -410.40453 -410.40453 0.037963004 0.39776576 -0.21455663 -0.069320116 -410.40453 0 8200 -410.40453 -410.40453 0.19516232 0.058344589 0.2888367 0.23830568 -410.40453 0 8300 -410.40453 -410.40453 0.00020191891 -0.00054336606 0.00090499968 0.00024412309 -410.40453 0 8400 -410.40453 -410.40453 7.9229453e-07 1.7453919e-06 -3.9095368e-08 6.7058708e-07 -410.40453 0 8468 -410.40453 -410.40453 -4.365495e-09 6.9860611e-09 -3.140718e-09 -1.6941828e-08 -410.40453 0 Loop time of 0.17071 on 1 procs for 270 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404532232 -410.404532235 -410.404532235 Force two-norm initial, final = 0.00044143 5.05775e-11 Force max component initial, final = 0.000340294 1.4494e-11 Final line search alpha, max atom move = 1 1.4494e-11 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14579 | 0.14579 | 0.14579 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055959 | 0.0055959 | 0.0055959 | 0.0 | 3.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.16 Other | | 0.01901 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8468 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8468 -410.40453 -410.40453 -0.017455977 -0.20345826 0.11079017 0.040300163 -410.40453 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8468 -410.40453 -410.40453 -0.017455977 -0.20345826 0.11079017 0.040300163 -410.40453 0 8500 -410.40453 -410.40453 0.00097278752 0.0018977635 0.0015610276 -0.0005404286 -410.40453 0 8600 -410.40453 -410.40453 5.1301845e-05 0.00012479303 7.4347815e-05 -4.5235313e-05 -410.40453 0 8604 -410.40453 -410.40453 4.2582695e-06 2.262169e-05 -1.098708e-05 1.140198e-06 -410.40453 0 Loop time of 0.0792689 on 1 procs for 136 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530693 -410.404530693 -410.404530693 Force two-norm initial, final = 0.000226051 2.47676e-08 Force max component initial, final = 0.000174061 1.93532e-08 Final line search alpha, max atom move = 1 1.93532e-08 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067987 | 0.067987 | 0.067987 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002574 | 0.002574 | 0.002574 | 0.0 | 3.25 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.12 Other | | 0.008579 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8604 -410.40453 -410.40453 -0.020492998 -0.19431393 0.10377914 0.029055794 -410.40453 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8604 -410.40453 -410.40453 -0.020492998 -0.19431393 0.10377914 0.029055794 -410.40453 0 8700 -410.40453 -410.40453 0.0066370308 0.0048903905 0.0061037779 0.0089169238 -410.40453 0 8800 -410.40453 -410.40453 3.3243938e-06 3.0713635e-06 8.6011366e-07 6.0417043e-06 -410.40453 0 8900 -410.40453 -410.40453 7.4574517e-08 9.3198673e-08 6.5024738e-08 6.550014e-08 -410.40453 0 8943 -410.40453 -410.40453 6.4157075e-09 5.5391201e-09 5.9832833e-09 7.7247192e-09 -410.40453 0 Loop time of 0.28573 on 1 procs for 339 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530146 -410.404530147 -410.404530147 Force two-norm initial, final = 0.000215498 1.1062e-11 Force max component initial, final = 0.000166238 6.6086e-12 Final line search alpha, max atom move = 1 6.6086e-12 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23786 | 0.23786 | 0.23786 | 0.0 | 83.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 8.04 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.11 Other | | 0.02451 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8943 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8943 -410.40453 -410.40453 -0.023545912 -0.1852246 0.096789717 0.017797144 -410.40453 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8943 -410.40453 -410.40453 -0.023545912 -0.1852246 0.096789717 0.017797144 -410.40453 0 9000 -410.40453 -410.40453 -0.0003491327 0.00065354866 0.000809402 -0.0025103488 -410.40453 0 9100 -410.40453 -410.40453 -3.7084033e-05 -6.8084085e-05 -1.573154e-05 -2.7436473e-05 -410.40453 0 9200 -410.40453 -410.40453 -1.5122248e-08 7.2421109e-09 1.4694137e-08 -6.7302992e-08 -410.40453 0 9289 -410.40453 -410.40453 3.2446282e-09 3.4561225e-09 4.7689922e-09 1.5087697e-09 -410.40453 0 Loop time of 0.218652 on 1 procs for 346 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530594 -410.404530594 -410.404530594 Force two-norm initial, final = 0.000205418 1.33082e-11 Force max component initial, final = 0.000158462 4.07994e-12 Final line search alpha, max atom move = 1 4.07994e-12 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18941 | 0.18941 | 0.18941 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067108 | 0.0067108 | 0.0067108 | 0.0 | 3.07 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.14 Other | | 0.02218 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9289 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9289 -410.40453 -410.40453 0.012157076 0.091472595 -0.047516802 -0.0074845641 -410.40453 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9289 -410.40453 -410.40453 0.012157076 0.091472595 -0.047516802 -0.0074845641 -410.40453 0 9300 -410.40453 -410.40453 -0.010697521 -0.02052726 -0.020318429 0.0087531256 -410.40453 0 9400 -410.40453 -410.40453 -4.8425042e-07 7.0440798e-05 8.3278687e-06 -8.0221417e-05 -410.40453 0 9461 -410.40453 -410.40453 -3.740043e-07 -4.2248711e-07 -2.9255321e-07 -4.0697259e-07 -410.40453 0 Loop time of 0.122464 on 1 procs for 172 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530246 -410.404530246 -410.404530246 Force two-norm initial, final = 0.000101482 5.90635e-10 Force max component initial, final = 7.8256e-05 3.61443e-10 Final line search alpha, max atom move = 1 3.61443e-10 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10407 | 0.10407 | 0.10407 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040078 | 0.0040078 | 0.0040078 | 0.0 | 3.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.15 Other | | 0.01416 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9461 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9461 -410.40453 -410.40453 0.011390698 0.093744326 -0.049267206 -0.010305024 -410.40453 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9461 -410.40453 -410.40453 0.011390698 0.093744326 -0.049267206 -0.010305024 -410.40453 0 9500 -410.40453 -410.40453 -4.8811248e-05 0.000440088 0.00034452771 -0.00093104945 -410.40453 0 9600 -410.40453 -410.40453 -7.0633815e-08 -3.3429488e-06 -3.762986e-06 6.8940333e-06 -410.40453 0 9652 -410.40453 -410.40453 -7.6803829e-09 9.1847293e-08 -1.3180182e-07 1.691338e-08 -410.40453 0 Loop time of 0.130835 on 1 procs for 191 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530146 -410.404530147 -410.404530147 Force two-norm initial, final = 0.000103943 1.44916e-10 Force max component initial, final = 8.01995e-05 1.12758e-10 Final line search alpha, max atom move = 1 1.12758e-10 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11124 | 0.11124 | 0.11124 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043962 | 0.0043962 | 0.0043962 | 0.0 | 3.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.14 Other | | 0.01498 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9652 -410.40453 -410.40453 0.010629979 0.096024428 -0.051017106 -0.013117385 -410.40453 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9652 -410.40453 -410.40453 0.010629979 0.096024428 -0.051017106 -0.013117385 -410.40453 0 9700 -410.40453 -410.40453 -0.00019151567 -0.00030464712 0.00040888862 -0.00067878852 -410.40453 0 9800 -410.40453 -410.40453 -1.8928239e-07 -2.1425345e-06 -4.6975767e-06 6.272264e-06 -410.40453 0 9813 -410.40453 -410.40453 1.9563581e-07 1.9645305e-06 9.2350023e-07 -2.3011233e-06 -410.40453 0 Loop time of 0.0930872 on 1 procs for 161 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530296 -410.404530296 -410.404530296 Force two-norm initial, final = 0.000106469 2.73113e-09 Force max component initial, final = 8.21502e-05 1.96864e-09 Final line search alpha, max atom move = 1 1.96864e-09 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080097 | 0.080097 | 0.080097 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030129 | 0.0030129 | 0.0030129 | 0.0 | 3.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.14 Other | | 0.009815 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9813 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9813 -410.40453 -410.40453 -0.0052194724 -0.048296218 0.025728933 0.0069088682 -410.40453 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9813 -410.40453 -410.40453 -0.0052194724 -0.048296218 0.025728933 0.0069088682 -410.40453 0 9900 -410.40453 -410.40453 -2.0257249e-06 -2.1631565e-06 -2.3429929e-06 -1.5710254e-06 -410.40453 0 10000 -410.40453 -410.40453 -4.5219874e-09 -9.8390569e-09 7.5510915e-09 -1.1277997e-08 -410.40453 0 10100 -410.40453 -410.40453 7.3762525e-10 5.5758133e-09 -6.6452538e-10 -2.6984122e-09 -410.40453 0 10109 -410.40453 -410.40453 -1.5990699e-09 -2.8763305e-09 -3.4808847e-09 1.5600056e-09 -410.40453 0 Loop time of 0.184245 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40453019 -410.40453019 -410.40453019 Force two-norm initial, final = 5.35549e-05 4.44231e-12 Force max component initial, final = 4.13181e-05 2.97794e-12 Final line search alpha, max atom move = 1 2.97794e-12 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15777 | 0.15777 | 0.15777 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060215 | 0.0060215 | 0.0060215 | 0.0 | 3.27 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.14 Other | | 0.02013 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10109 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10109 -410.40453 -410.40453 -0.0054097242 -0.047727968 0.025290491 0.0062083045 -410.40453 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10109 -410.40453 -410.40453 -0.0054097242 -0.047727968 0.025290491 0.0062083045 -410.40453 0 10200 -410.40453 -410.40453 -1.0664782e-07 -1.2225022e-07 -2.2132132e-07 2.3628062e-08 -410.40453 0 10300 -410.40453 -410.40453 1.5470875e-07 2.195772e-07 5.3592519e-08 1.9095654e-07 -410.40453 0 10347 -410.40453 -410.40453 -3.4933726e-10 6.1673578e-09 -2.638441e-10 -6.9515255e-09 -410.40453 0 Loop time of 0.13266 on 1 procs for 238 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530146 -410.404530147 -410.404530147 Force two-norm initial, final = 5.29172e-05 8.4936e-12 Force max component initial, final = 4.08319e-05 5.94712e-12 Final line search alpha, max atom move = 1 5.94712e-12 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11423 | 0.11423 | 0.11423 | 0.0 | 86.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004293 | 0.004293 | 0.004293 | 0.0 | 3.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.13 Other | | 0.01393 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10347 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10347 -410.40453 -410.40453 -0.0055995074 -0.047157295 0.024852973 0.0055057997 -410.40453 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10347 -410.40453 -410.40453 -0.0055995074 -0.047157295 0.024852973 0.0055057997 -410.40453 0 10400 -410.40453 -410.40453 -0.00028572349 -0.00066556343 -0.00043172133 0.00024011429 -410.40453 0 10500 -410.40453 -410.40453 1.0916176e-07 1.4886148e-07 6.9248556e-08 1.0937525e-07 -410.40453 0 10600 -410.40453 -410.40453 -6.3352471e-09 1.5280004e-08 -1.5883699e-08 -1.8402047e-08 -410.40453 0 10700 -410.40453 -410.40453 -9.0530549e-09 -3.1123222e-09 -1.1206529e-08 -1.2840314e-08 -410.40453 0 10718 -410.40453 -410.40453 1.438314e-12 1.5245371e-09 -8.8886992e-10 -6.3135224e-10 -410.40453 0 Loop time of 0.23404 on 1 procs for 371 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530165 -410.404530165 -410.404530165 Force two-norm initial, final = 5.22851e-05 1.73834e-12 Force max component initial, final = 4.03437e-05 1.30426e-12 Final line search alpha, max atom move = 1 1.30426e-12 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20003 | 0.20003 | 0.20003 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077121 | 0.0077121 | 0.0077121 | 0.0 | 3.30 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.14 Other | | 0.0259 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10718 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10718 -410.40453 -410.40453 0.0028237606 0.023507421 -0.012371608 -0.0026645308 -410.40453 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10718 -410.40453 -410.40453 0.0028237606 0.023507421 -0.012371608 -0.0026645308 -410.40453 0 10800 -410.40453 -410.40453 5.8667755e-07 5.3987421e-07 1.086824e-06 1.3333438e-07 -410.40453 0 10848 -410.40453 -410.40453 1.2167222e-07 9.7454211e-08 9.9278823e-08 1.6828363e-07 -410.40453 0 Loop time of 0.077575 on 1 procs for 130 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530148 -410.404530148 -410.404530148 Force two-norm initial, final = 2.60641e-05 2.41296e-10 Force max component initial, final = 2.01109e-05 1.43969e-10 Final line search alpha, max atom move = 1 1.43969e-10 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066595 | 0.066595 | 0.066595 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025556 | 0.0025556 | 0.0025556 | 0.0 | 3.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.14 Other | | 0.008301 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10848 -410.40453 -410.40453 0.0027760087 0.023649521 -0.012480888 -0.002840606 -410.40453 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10848 -410.40453 -410.40453 0.0027760087 0.023649521 -0.012480888 -0.002840606 -410.40453 0 10865 -410.40453 -410.40453 -0.00014368835 -0.00012154863 -0.00012281019 -0.00018670622 -410.40453 0 Loop time of 0.0113308 on 1 procs for 17 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404530147 -410.404530147 -410.404530147 Force two-norm initial, final = 2.62208e-05 8.09616e-07 Force max component initial, final = 2.02325e-05 3.3722e-07 Final line search alpha, max atom move = 1 3.3722e-07 Iterations, force evaluations = 17 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0096705 | 0.0096705 | 0.0096705 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.13 Other | | 0.001275 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, 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 -409.52767 -409.52767 3085.1476 -1202.8884 -1202.8884 11661.22 -409.52767 0 100 -410.09702 -410.09702 -138.11191 -5.8801313 -420.51984 12.064248 -410.09702 0 200 -410.10064 -410.10064 57.756119 432.14099 81.012321 -339.88496 -410.10064 0 300 -410.10138 -410.10138 -0.84169329 0.51757426 0.089036126 -3.1316903 -410.10138 0 400 -410.46305 -410.46305 -255.0168 -390.59193 -192.50197 -181.95651 -410.46305 0 500 -410.54647 -410.54647 -42.877957 -235.23113 126.56509 -19.967835 -410.54647 0 600 -410.56895 -410.56895 1.3936461 2.266105 -100.06789 101.98273 -410.56895 0 700 -410.58066 -410.58066 -52.035255 -51.500531 -56.616702 -47.988533 -410.58066 0 800 -410.60056 -410.60056 -57.638456 -75.630759 40.082518 -137.36713 -410.60056 0 900 -410.60482 -410.60482 31.397118 44.358358 57.798558 -7.9655617 -410.60482 0 1000 -410.60633 -410.60633 32.972488 28.959021 2.1174746 67.84097 -410.60633 0 1100 -410.60698 -410.60698 34.880277 -22.152188 98.827862 27.965157 -410.60698 0 1200 -410.60967 -410.60967 -20.183071 -46.205258 -6.9415968 -7.4023596 -410.60967 0 1300 -410.60991 -410.60991 -18.189369 -21.836476 -9.552412 -23.179219 -410.60991 0 1400 -410.60993 -410.60993 -5.0773085 -6.6949551 -13.256843 4.7198731 -410.60993 0 1500 -410.60995 -410.60995 0.67584967 1.6441956 1.3177385 -0.93438501 -410.60995 0 1600 -410.60995 -410.60995 1.9379165 1.791717 1.2923198 2.7297128 -410.60995 0 1700 -410.60995 -410.60995 0.76690126 0.91339616 0.59525308 0.79205454 -410.60995 0 1800 -410.60995 -410.60995 1.3005465 1.1024641 2.198117 0.60105832 -410.60995 0 1900 -410.60995 -410.60995 0.12516387 0.12436664 0.12073888 0.13038611 -410.60995 0 2000 -410.60995 -410.60995 -0.21852625 -0.33409959 -0.093035406 -0.22844376 -410.60995 0 2100 -410.60995 -410.60995 -0.024284333 -0.041674257 -0.02778201 -0.0033967328 -410.60995 0 2180 -410.60995 -410.60995 -1.2113101e-05 0.0010208663 0.00081393595 -0.0018711415 -410.60995 0 Loop time of 2.7349 on 1 procs for 2180 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.527668507 -410.609952955 -410.609952955 Force two-norm initial, final = 11.1232 3.41157e-06 Force max component initial, final = 9.97141 1.6e-06 Final line search alpha, max atom move = 1 1.6e-06 Iterations, force evaluations = 2180 4354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9088 | 1.9088 | 1.9088 | 0.0 | 69.80 Neigh | 0.47655 | 0.47655 | 0.47655 | 0.0 | 17.42 Comm | 0.097528 | 0.097528 | 0.097528 | 0.0 | 3.57 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2515 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 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 = 823 Dangerous builds = 481 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 : 2180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180 -409.47139 -409.47139 3259.5103 2293.2368 -4592.6997 12077.994 -409.47139 0 2200 -410.02574 -410.02574 -306.71722 -22.062456 -392.86712 -505.22208 -410.02574 0 2300 -410.44257 -410.44257 -797.62297 -475.76464 -957.08059 -960.02368 -410.44257 0 2400 -410.56406 -410.56406 -222.24613 280.41762 -50.44591 -896.7101 -410.56406 0 2500 -410.59475 -410.59475 -0.88815942 -100.54099 -82.316071 180.19259 -410.59475 0 2600 -410.59994 -410.59994 76.431646 44.716413 161.36258 23.215945 -410.59994 0 2700 -410.60099 -410.60099 -15.707286 -36.535195 -1.8977274 -8.6889351 -410.60099 0 2800 -410.60163 -410.60163 -5.1202771 -58.775301 52.713585 -9.2991158 -410.60163 0 2900 -410.60194 -410.60194 34.52671 28.68085 46.653945 28.245336 -410.60194 0 3000 -410.60205 -410.60205 -8.5685287 -12.589895 -23.515914 10.400223 -410.60205 0 3100 -410.6021 -410.6021 -0.16719926 5.946627 -11.109825 4.6616004 -410.6021 0 3200 -410.60217 -410.60217 2.3581482 0.25420115 6.8855468 -0.065303417 -410.60217 0 3300 -410.60219 -410.60219 3.0508729 6.4740066 4.8147912 -2.1361792 -410.60219 0 3400 -410.60221 -410.60221 2.9282691 5.2718045 2.7333892 0.77961357 -410.60221 0 3500 -410.60221 -410.60221 0.90855141 1.0032928 -0.14621406 1.8685755 -410.60221 0 3600 -410.60223 -410.60223 -2.211562 5.2105298 -15.885832 4.0406159 -410.60223 0 3700 -410.60223 -410.60223 0.72910627 -0.07648169 0.68798035 1.5758202 -410.60223 0 3800 -410.60223 -410.60223 0.85496854 -0.097626276 0.73685243 1.9256795 -410.60223 0 3900 -410.60223 -410.60223 0.7242426 0.80212539 0.44221865 0.92838375 -410.60223 0 4000 -410.60223 -410.60223 -1.0853053 -0.72132134 -1.536592 -0.99800245 -410.60223 0 4100 -410.60223 -410.60223 0.28466365 0.70536739 0.53572279 -0.38709923 -410.60223 0 4200 -410.60223 -410.60223 -0.18769147 -0.28146138 -0.46503902 0.18342599 -410.60223 0 4300 -410.60223 -410.60223 -0.056039627 -0.092256228 -0.080830536 0.0049678832 -410.60223 0 4400 -410.60223 -410.60223 0.035028161 0.0041884599 0.048754675 0.052141348 -410.60223 0 4500 -410.60223 -410.60223 -0.0087321884 -0.038059682 -0.025084397 0.036947514 -410.60223 0 4502 -410.60223 -410.60223 0.091943647 0.065099718 0.1208545 0.08987672 -410.60223 0 Loop time of 2.08824 on 1 procs for 2322 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.471392106 -410.602230752 -410.602230752 Force two-norm initial, final = 12.2007 0.000140973 Force max component initial, final = 10.3272 0.000103633 Final line search alpha, max atom move = 1 0.000103633 Iterations, force evaluations = 2322 4642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5405 | 1.5405 | 1.5405 | 0.0 | 73.77 Neigh | 0.22913 | 0.22913 | 0.22913 | 0.0 | 10.97 Comm | 0.089294 | 0.089294 | 0.089294 | 0.0 | 4.28 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2289 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 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 = 473 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4502 -410.57699 -410.57699 -247.93994 -120.94767 -129.50507 -493.36707 -410.57699 0 4600 -410.57746 -410.57746 0.020262552 -0.14659504 1.0940492 -0.88666654 -410.57746 0 4700 -410.57746 -410.57746 -1.5602428 -3.6462916 -2.2743616 1.2399247 -410.57746 0 4800 -410.57746 -410.57746 -0.054565972 -0.02115696 -0.12849439 -0.014046567 -410.57746 0 4900 -410.57746 -410.57746 0.012522658 0.018309697 0.017059339 0.0021989363 -410.57746 0 5000 -410.57746 -410.57746 5.4802465e-08 2.7111302e-06 4.62554e-06 -7.1722628e-06 -410.57746 0 5100 -410.57746 -410.57746 -4.4836873e-09 -5.6970268e-09 1.6086496e-08 -2.3840531e-08 -410.57746 0 5200 -410.57746 -410.57746 6.414018e-10 -1.6740778e-09 8.4541114e-10 2.7528721e-09 -410.57746 0 5264 -410.57746 -410.57746 3.1389369e-09 5.1980785e-10 7.1667625e-09 1.7302403e-09 -410.57746 0 Loop time of 0.658479 on 1 procs for 762 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.576987829 -410.577462953 -410.577462953 Force two-norm initial, final = 0.450958 6.38891e-12 Force max component initial, final = 0.421859 6.12681e-12 Final line search alpha, max atom move = 1 6.12681e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53429 | 0.53429 | 0.53429 | 0.0 | 81.14 Neigh | 0.032045 | 0.032045 | 0.032045 | 0.0 | 4.87 Comm | 0.021212 | 0.021212 | 0.021212 | 0.0 | 3.22 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.12 Other | | 0.06997 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5264 -410.36525 -410.36525 767.88991 -2084.8142 2155.684 2232.7999 -410.36525 0 5300 -410.39106 -410.39106 -144.91436 7.5421654 -116.07294 -326.21231 -410.39106 0 5400 -410.39237 -410.39237 -27.64532 -42.437917 -16.269757 -24.228287 -410.39237 0 5500 -410.39237 -410.39237 -0.092268687 -0.70146919 0.48136234 -0.056699206 -410.39237 0 5600 -410.39237 -410.39237 -0.52945518 -0.28998171 -0.87607505 -0.42230878 -410.39237 0 5700 -410.39237 -410.39237 0.0045724332 -0.011426915 0.068257983 -0.043113768 -410.39237 0 5800 -410.39237 -410.39237 0.001272945 0.00080814136 0.0017692559 0.0012414379 -410.39237 0 5804 -410.39237 -410.39237 0.00082832669 0.0013991033 -0.00062684262 0.0017127194 -410.39237 0 Loop time of 0.493517 on 1 procs for 540 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36525133 -410.392373273 -410.392373273 Force two-norm initial, final = 3.25663 1.97289e-06 Force max component initial, final = 1.90884 1.46351e-06 Final line search alpha, max atom move = 1 1.46351e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37899 | 0.37899 | 0.37899 | 0.0 | 76.79 Neigh | 0.045651 | 0.045651 | 0.045651 | 0.0 | 9.25 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 3.54 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.13 Other | | 0.05067 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5804 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5804 -410.39228 -410.39228 0.27821958 -0.83509746 0.6393582 1.030398 -410.39228 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5804 -410.39228 -410.39228 0.27821958 -0.83509746 0.6393582 1.030398 -410.39228 0 5900 -410.39228 -410.39228 -0.011485689 -0.020597563 -0.011117765 -0.0027417392 -410.39228 0 6000 -410.39228 -410.39228 -7.479334e-06 -0.00012805547 0.0001893629 -8.3745427e-05 -410.39228 0 6100 -410.39228 -410.39228 -1.7579519e-07 -1.9191984e-07 -1.423669e-07 -1.9309883e-07 -410.39228 0 6164 -410.39228 -410.39228 -1.4867015e-08 -1.8525407e-08 -6.2893866e-09 -1.9786251e-08 -410.39228 0 Loop time of 0.277782 on 1 procs for 360 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3922824 -410.392282439 -410.392282439 Force two-norm initial, final = 0.00147825 2.53611e-11 Force max component initial, final = 0.000881439 1.69259e-11 Final line search alpha, max atom move = 1 1.69259e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23671 | 0.23671 | 0.23671 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091674 | 0.0091674 | 0.0091674 | 0.0 | 3.30 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.15 Other | | 0.03144 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6164 -410.39226 -410.39226 0.082313872 -0.25204337 0.19182064 0.30716435 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6164 -410.39226 -410.39226 0.082313872 -0.25204337 0.19182064 0.30716435 -410.39226 0 6200 -410.39226 -410.39226 -0.17556951 -0.07502662 -0.030974021 -0.4207079 -410.39226 0 6300 -410.39226 -410.39226 -0.00056007659 0.0030342398 0.012670987 -0.017385456 -410.39226 0 6400 -410.39226 -410.39226 -2.1716697e-05 -0.00020779349 -0.0002856088 0.00042825221 -410.39226 0 6500 -410.39226 -410.39226 -4.6615775e-07 4.720354e-06 5.1066493e-06 -1.1225477e-05 -410.39226 0 6600 -410.39226 -410.39226 -1.166725e-08 2.8938425e-08 -1.7639416e-08 -4.630076e-08 -410.39226 0 6700 -410.39226 -410.39226 -3.8324654e-09 -2.7360749e-09 -2.0070757e-09 -6.7542456e-09 -410.39226 0 6743 -410.39226 -410.39226 -2.5656923e-09 -2.2175942e-09 -6.1090183e-09 6.2953563e-10 -410.39226 0 Loop time of 0.558072 on 1 procs for 579 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255369 -410.392255403 -410.392255403 Force two-norm initial, final = 0.000815937 5.73307e-12 Force max component initial, final = 0.000321061 5.22587e-12 Final line search alpha, max atom move = 1 5.22587e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46277 | 0.46277 | 0.46277 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030189 | 0.030189 | 0.030189 | 0.0 | 5.41 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.10 Other | | 0.06442 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6743 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6743 -410.39229 -410.39229 -0.11277565 0.33251874 -0.2565219 -0.41432379 -410.39229 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6743 -410.39229 -410.39229 -0.11277565 0.33251874 -0.2565219 -0.41432379 -410.39229 0 6800 -410.39229 -410.39229 0.0058540231 0.051896863 -0.14163354 0.10729875 -410.39229 0 6900 -410.39229 -410.39229 -0.0016314023 -0.0020060249 -0.0016236162 -0.0012645657 -410.39229 0 7000 -410.39229 -410.39229 -1.8945524e-05 0.00011467903 1.010672e-05 -0.00018162232 -410.39229 0 7026 -410.39229 -410.39229 5.1254631e-05 -0.00018956981 0.00020554634 0.00013778736 -410.39229 0 Loop time of 0.212794 on 1 procs for 283 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392292148 -410.392292182 -410.392292182 Force two-norm initial, final = 0.000885219 2.70395e-07 Force max component initial, final = 0.000354428 1.75832e-07 Final line search alpha, max atom move = 1 1.75832e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1808 | 0.1808 | 0.1808 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070221 | 0.0070221 | 0.0070221 | 0.0 | 3.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.14 Other | | 0.02463 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7026 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7026 -410.39227 -410.39227 0.080914075 -0.23966579 0.18466499 0.29774302 -410.39227 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7026 -410.39227 -410.39227 0.080914075 -0.23966579 0.18466499 0.29774302 -410.39227 0 7100 -410.39227 -410.39227 0.0022503708 -0.023528794 0.02795558 0.0023243265 -410.39227 0 7200 -410.39227 -410.39227 -6.6024413e-05 -8.6898367e-05 -4.8667e-05 -6.2507871e-05 -410.39227 0 7300 -410.39227 -410.39227 -6.3986486e-09 -2.5845565e-08 -1.5352582e-08 2.2002202e-08 -410.39227 0 7400 -410.39227 -410.39227 1.1673914e-08 9.4548126e-09 8.2021818e-09 1.7364748e-08 -410.39227 0 7473 -410.39227 -410.39227 1.2945917e-09 5.6429868e-09 -1.6628388e-09 -9.6373057e-11 -410.39227 0 Loop time of 0.523469 on 1 procs for 447 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392265807 -410.392265816 -410.392265816 Force two-norm initial, final = 0.000517358 5.43936e-12 Force max component initial, final = 0.0002547 4.82722e-12 Final line search alpha, max atom move = 1 4.82722e-12 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44277 | 0.44277 | 0.44277 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 5.17 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.05305 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7473 -410.39226 -410.39226 0.032047097 -0.093415422 0.072384258 0.11717246 -410.39226 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7473 -410.39226 -410.39226 0.032047097 -0.093415422 0.072384258 0.11717246 -410.39226 0 7500 -410.39226 -410.39226 -0.003076729 -0.01096894 0.011176146 -0.009437393 -410.39226 0 7534 -410.39226 -410.39226 -0.0021805089 -0.0025698084 0.017899184 -0.021870903 -410.39226 0 Loop time of 0.0950732 on 1 procs for 61 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255395 -410.392255403 -410.392255403 Force two-norm initial, final = 0.000387644 2.5295e-05 Force max component initial, final = 0.000156653 1.87092e-05 Final line search alpha, max atom move = 1 1.87092e-05 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088832 | 0.088832 | 0.088832 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 1.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.06 Other | | 0.004771 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7534 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7534 -410.39226 -410.39226 -0.01887403 0.050209589 -0.021807405 -0.085024274 -410.39226 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7534 -410.39226 -410.39226 -0.01887403 0.050209589 -0.021807405 -0.085024274 -410.39226 0 7600 -410.39226 -410.39226 0.00018106702 6.6498259e-05 -0.00071507604 0.0011917788 -410.39226 0 7700 -410.39226 -410.39226 6.0261606e-05 5.6901149e-05 7.5073334e-05 4.8810336e-05 -410.39226 0 7800 -410.39226 -410.39226 0.0001682963 0.00026123246 0.00010227446 0.00014138199 -410.39226 0 7900 -410.39226 -410.39226 1.0129061e-07 1.1728683e-07 9.5607368e-08 9.0977641e-08 -410.39226 0 8000 -410.39226 -410.39226 -2.9014433e-09 -1.0791819e-09 -1.4276288e-11 -7.6108717e-09 -410.39226 0 8005 -410.39226 -410.39226 6.3419165e-09 2.0360688e-08 4.3923839e-09 -5.7273223e-09 -410.39226 0 Loop time of 0.621763 on 1 procs for 471 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392260936 -410.392260944 -410.392260944 Force two-norm initial, final = 0.000370951 2.02718e-11 Force max component initial, final = 0.000152068 1.74173e-11 Final line search alpha, max atom move = 1 1.74173e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51647 | 0.51647 | 0.51647 | 0.0 | 83.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 3.64 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.08208 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8005 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8005 -410.39226 -410.39226 0.014454888 -0.044712232 0.033904756 0.054172142 -410.39226 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8005 -410.39226 -410.39226 0.014454888 -0.044712232 0.033904756 0.054172142 -410.39226 0 8050 -410.39226 -410.39226 0.0052151707 0.0032338384 0.0051929336 0.0072187402 -410.39226 0 Loop time of 0.0579169 on 1 procs for 45 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392256177 -410.392256179 -410.392256179 Force two-norm initial, final = 0.000192159 1.05893e-05 Force max component initial, final = 7.80257e-05 6.17517e-06 Final line search alpha, max atom move = 1 6.17517e-06 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054439 | 0.054439 | 0.054439 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.06 Other | | 0.002649 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8050 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8050 -410.39226 -410.39226 0.0074848879 -0.0049305369 0.011075465 0.016309735 -410.39226 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8050 -410.39226 -410.39226 0.0074848879 -0.0049305369 0.011075465 0.016309735 -410.39226 0 8100 -410.39226 -410.39226 0.00071154529 0.019320141 -0.024563513 0.0073780079 -410.39226 0 8200 -410.39226 -410.39226 7.4566673e-05 5.6451344e-05 0.00011366993 5.3578742e-05 -410.39226 0 8233 -410.39226 -410.39226 -4.0631546e-07 -2.8410917e-06 -4.0156168e-06 5.6377621e-06 -410.39226 0 Loop time of 0.226556 on 1 procs for 183 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255401 -410.392255403 -410.392255403 Force two-norm initial, final = 0.000180421 6.47253e-09 Force max component initial, final = 7.35137e-05 4.82275e-09 Final line search alpha, max atom move = 1 4.82275e-09 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21113 | 0.21113 | 0.21113 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035691 | 0.0035691 | 0.0035691 | 0.0 | 1.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.07 Other | | 0.01166 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8233 -410.39226 -410.39226 -0.0099163449 0.028382767 -0.022145233 -0.035986568 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8233 -410.39226 -410.39226 -0.0099163449 0.028382767 -0.022145233 -0.035986568 -410.39226 0 8276 -410.39226 -410.39226 -0.024725409 -0.034047513 -0.014200182 -0.025928532 -410.39226 0 Loop time of 0.032995 on 1 procs for 43 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392258613 -410.392258615 -410.392258615 Force two-norm initial, final = 0.000185016 3.91075e-05 Force max component initial, final = 7.60865e-05 2.91255e-05 Final line search alpha, max atom move = 1 2.91255e-05 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028021 | 0.028021 | 0.028021 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.14 Other | | 0.003836 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8276 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8276 -410.39226 -410.39226 -0.018240592 -0.052820282 0.00038275331 -0.0022842492 -410.39226 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8276 -410.39226 -410.39226 -0.018240592 -0.052820282 0.00038275331 -0.0022842492 -410.39226 0 8300 -410.39226 -410.39226 5.0797669e-06 -0.0036988923 0.0049794045 -0.0012652729 -410.39226 0 8339 -410.39226 -410.39226 1.305506e-05 0.0011412476 -0.0015074812 0.00040539877 -410.39226 0 Loop time of 0.035387 on 1 procs for 63 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39225651 -410.39225651 -410.39225651 Force two-norm initial, final = 0.000101616 1.75491e-06 Force max component initial, final = 4.51844e-05 1.28955e-06 Final line search alpha, max atom move = 1 1.28955e-06 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030608 | 0.030608 | 0.030608 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 3.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.14 Other | | 0.003561 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8339 -410.39226 -410.39226 0.003451648 -0.008494794 0.0060700968 0.012779641 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8339 -410.39226 -410.39226 0.003451648 -0.008494794 0.0060700968 0.012779641 -410.39226 0 8400 -410.39226 -410.39226 -0.00030193281 -0.00022268865 -0.00047463343 -0.00020847636 -410.39226 0 8474 -410.39226 -410.39226 -4.0071547e-07 -6.3286398e-07 4.5826843e-07 -1.0275509e-06 -410.39226 0 Loop time of 0.095639 on 1 procs for 135 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255402 -410.392255403 -410.392255403 Force two-norm initial, final = 9.0963e-05 1.35722e-09 Force max component initial, final = 3.74909e-05 8.79004e-10 Final line search alpha, max atom move = 1 8.79004e-10 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081606 | 0.081606 | 0.081606 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003098 | 0.003098 | 0.003098 | 0.0 | 3.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.15 Other | | 0.01078 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8474 -410.39226 -410.39226 0.00039183715 -0.00049941343 0.00057228719 0.0011026377 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8474 -410.39226 -410.39226 0.00039183715 -0.00049941343 0.00057228719 0.0011026377 -410.39226 0 8500 -410.39226 -410.39226 0.00015186116 0.00013898743 0.0004027428 -8.6146742e-05 -410.39226 0 8589 -410.39226 -410.39226 -1.0840698e-05 5.6552905e-05 2.9833353e-05 -0.00011890835 -410.39226 0 Loop time of 0.0665801 on 1 procs for 115 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255292 -410.392255292 -410.392255292 Force two-norm initial, final = 8.97822e-05 1.15976e-07 Force max component initial, final = 3.63703e-05 1.01719e-07 Final line search alpha, max atom move = 1 1.01719e-07 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057402 | 0.057402 | 0.057402 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002141 | 0.002141 | 0.002141 | 0.0 | 3.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.13 Other | | 0.006936 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8589 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8589 -410.39226 -410.39226 -0.0026649546 0.0086950298 -0.0064040812 -0.010285812 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8589 -410.39226 -410.39226 -0.0026649546 0.0086950298 -0.0064040812 -0.010285812 -410.39226 0 8600 -410.39226 -410.39226 -0.00039575384 0.001938868 0.0025615738 -0.0056877034 -410.39226 0 8700 -410.39226 -410.39226 -0.00010251414 -0.00014323592 -0.00011014908 -5.4157405e-05 -410.39226 0 8800 -410.39226 -410.39226 -8.2597789e-09 -1.2528854e-08 1.2922734e-08 -2.5173216e-08 -410.39226 0 8848 -410.39226 -410.39226 -7.6075432e-09 -6.0720135e-09 -4.4845308e-09 -1.2266085e-08 -410.39226 0 Loop time of 0.162068 on 1 procs for 259 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392256179 -410.392256179 -410.392256179 Force two-norm initial, final = 9.07207e-05 1.32591e-11 Force max component initial, final = 3.73348e-05 1.04929e-11 Final line search alpha, max atom move = 1 1.04929e-11 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13912 | 0.13912 | 0.13912 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052352 | 0.0052352 | 0.0052352 | 0.0 | 3.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.14 Other | | 0.01745 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8848 -410.39226 -410.39226 0.0017087905 -0.0054643583 0.0040951269 0.006495603 -410.39226 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8848 -410.39226 -410.39226 0.0017087905 -0.0054643583 0.0040951269 0.006495603 -410.39226 0 8900 -410.39226 -410.39226 0.0025073141 0.0030570597 0.0022699783 0.0021949044 -410.39226 0 9000 -410.39226 -410.39226 5.8620528e-07 8.1824293e-07 3.6699065e-07 5.7338226e-07 -410.39226 0 9100 -410.39226 -410.39226 -3.7986417e-10 -4.5878798e-10 -1.388442e-09 7.0763747e-10 -410.39226 0 9151 -410.39226 -410.39226 1.7753632e-09 5.2190377e-10 -6.7778299e-10 5.4819688e-09 -410.39226 0 Loop time of 0.214873 on 1 procs for 303 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255611 -410.392255611 -410.392255611 Force two-norm initial, final = 4.56438e-05 5.00459e-12 Force max component initial, final = 1.88082e-05 4.68947e-12 Final line search alpha, max atom move = 1 4.68947e-12 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18563 | 0.18563 | 0.18563 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065758 | 0.0065758 | 0.0065758 | 0.0 | 3.06 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.14 Other | | 0.02232 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9151 -410.39226 -410.39226 0.0009472114 -0.0031800393 0.0023436939 0.0036779795 -410.39226 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9151 -410.39226 -410.39226 0.0009472114 -0.0031800393 0.0023436939 0.0036779795 -410.39226 0 9200 -410.39226 -410.39226 -0.00088183147 -0.00046030906 -0.00142818 -0.00075700536 -410.39226 0 9300 -410.39226 -410.39226 -5.8301211e-07 1.2022038e-05 -1.1562926e-05 -2.208148e-06 -410.39226 0 9371 -410.39226 -410.39226 -4.441291e-09 -3.9103807e-09 -6.3731458e-09 -3.0403464e-09 -410.39226 0 Loop time of 0.27196 on 1 procs for 220 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255292 -410.392255292 -410.392255292 Force two-norm initial, final = 4.51371e-05 7.77019e-12 Force max component initial, final = 1.85291e-05 5.45182e-12 Final line search alpha, max atom move = 1 5.45182e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22351 | 0.22351 | 0.22351 | 0.0 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045855 | 0.0045855 | 0.0045855 | 0.0 | 1.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.08 Other | | 0.04361 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9371 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9371 -410.39226 -410.39226 0.00018561647 -0.00089572764 0.00059225111 0.00086032594 -410.39226 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9371 -410.39226 -410.39226 0.00018561647 -0.00089572764 0.00059225111 0.00086032594 -410.39226 0 9400 -410.39226 -410.39226 -0.0015212784 0.00050517013 0.0047575409 -0.0098265462 -410.39226 0 9500 -410.39226 -410.39226 -1.6767798e-05 3.6189669e-06 -3.513725e-05 -1.8785112e-05 -410.39226 0 9600 -410.39226 -410.39226 5.9645411e-10 -1.2309243e-10 -6.1298811e-11 1.9737536e-09 -410.39226 0 9700 -410.39226 -410.39226 -5.5947488e-09 -4.1790426e-09 -4.8297169e-09 -7.7754869e-09 -410.39226 0 9716 -410.39226 -410.39226 -1.2244702e-09 1.925855e-09 4.3789268e-10 -6.0371582e-09 -410.39226 0 Loop time of 0.522513 on 1 procs for 345 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255223 -410.392255223 -410.392255223 Force two-norm initial, final = 4.49037e-05 5.69173e-12 Force max component initial, final = 1.82499e-05 5.1644e-12 Final line search alpha, max atom move = 1 5.1644e-12 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4598 | 0.4598 | 0.4598 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 3.96 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.07 Other | | 0.04158 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9716 -410.39226 -410.39226 -0.0005759688 0.001388595 -0.0011591789 -0.0019573225 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9716 -410.39226 -410.39226 -0.0005759688 0.001388595 -0.0011591789 -0.0019573225 -410.39226 0 9800 -410.39226 -410.39226 -2.2429023e-05 6.7634434e-06 -1.8149462e-05 -5.5901049e-05 -410.39226 0 9900 -410.39226 -410.39226 -9.8646175e-10 -8.4063812e-09 2.0820352e-08 -1.5373356e-08 -410.39226 0 9944 -410.39226 -410.39226 2.2753925e-08 2.9314897e-08 2.5073501e-08 1.3873376e-08 -410.39226 0 Loop time of 0.313812 on 1 procs for 228 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255403 -410.392255403 -410.392255403 Force two-norm initial, final = 4.49479e-05 3.51783e-11 Force max component initial, final = 1.83243e-05 2.5077e-11 Final line search alpha, max atom move = 1 2.5077e-11 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29114 | 0.29114 | 0.29114 | 0.0 | 92.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050409 | 0.0050409 | 0.0050409 | 0.0 | 1.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.07 Other | | 0.01737 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9944 -410.39226 -410.39226 0.00038344156 -0.00098054576 0.00079915781 0.0013317126 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9944 -410.39226 -410.39226 0.00038344156 -0.00098054576 0.00079915781 0.0013317126 -410.39226 0 10000 -410.39226 -410.39226 6.6273264e-06 -1.5062848e-05 3.5961554e-05 -1.0167273e-06 -410.39226 0 10100 -410.39226 -410.39226 1.0591733e-08 -2.3088245e-08 2.8072917e-08 2.6790529e-08 -410.39226 0 10200 -410.39226 -410.39226 -1.1662448e-08 -1.3217409e-08 1.7288341e-09 -2.349877e-08 -410.39226 0 10275 -410.39226 -410.39226 1.1134923e-09 1.1849319e-09 1.4196065e-09 7.3593858e-10 -410.39226 0 Loop time of 0.482923 on 1 procs for 331 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255282 -410.392255282 -410.392255282 Force two-norm initial, final = 2.25013e-05 2.37845e-12 Force max component initial, final = 9.19717e-06 1.21438e-12 Final line search alpha, max atom move = 1 1.21438e-12 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42 | 0.42 | 0.42 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077462 | 0.0077462 | 0.0077462 | 0.0 | 1.60 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.07 Other | | 0.05477 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10275 -410.39226 -410.39226 0.0001930228 -0.00040949471 0.00036127493 0.00062728817 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10275 -410.39226 -410.39226 0.0001930228 -0.00040949471 0.00036127493 0.00062728817 -410.39226 0 10300 -410.39226 -410.39226 -0.00013240405 0.0024862036 0.0028540639 -0.0057374796 -410.39226 0 10400 -410.39226 -410.39226 -1.1768979e-07 4.3727897e-08 -1.9892734e-07 -1.9786991e-07 -410.39226 0 10443 -410.39226 -410.39226 -6.9639151e-09 -5.060287e-09 -6.6444521e-09 -9.1870062e-09 -410.39226 0 Loop time of 0.232664 on 1 procs for 168 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255223 -410.392255223 -410.392255223 Force two-norm initial, final = 2.24554e-05 1.19531e-11 Force max component initial, final = 9.12738e-06 7.8589e-12 Final line search alpha, max atom move = 1 7.8589e-12 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18348 | 0.18348 | 0.18348 | 0.0 | 78.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035117 | 0.0035117 | 0.0035117 | 0.0 | 1.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.06 Other | | 0.0455 | | | 19.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10443 -410.39226 -410.39226 2.6175507e-06 0.00016157832 -7.6592383e-05 -7.7133287e-05 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10443 -410.39226 -410.39226 2.6175507e-06 0.00016157832 -7.6592383e-05 -7.7133287e-05 -410.39226 0 10500 -410.39226 -410.39226 -7.2028815e-06 -9.5110738e-06 -9.850914e-06 -2.2466567e-06 -410.39226 0 10552 -410.39226 -410.39226 1.0587287e-05 1.1828792e-05 1.1028e-05 8.9050701e-06 -410.39226 0 Loop time of 0.061959 on 1 procs for 109 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255227 -410.392255227 -410.392255227 Force two-norm initial, final = 2.24443e-05 1.58222e-08 Force max component initial, final = 9.08998e-06 1.01188e-08 Final line search alpha, max atom move = 1 1.01188e-08 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053538 | 0.053538 | 0.053538 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019286 | 0.0019286 | 0.0019286 | 0.0 | 3.11 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.17 Other | | 0.006373 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10552 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10552 -410.39226 -410.39226 3.313378e-05 -0.00014053255 0.00010420665 0.00013572724 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10552 -410.39226 -410.39226 3.313378e-05 -0.00014053255 0.00010420665 0.00013572724 -410.39226 0 10600 -410.39226 -410.39226 0.00013766826 0.00013939376 0.00014371057 0.00012990045 -410.39226 0 10679 -410.39226 -410.39226 -4.9147784e-07 -4.1856643e-07 -2.981189e-07 -7.5774821e-07 -410.39226 0 Loop time of 0.0748239 on 1 procs for 127 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255217 -410.392255217 -410.392255217 Force two-norm initial, final = 1.12236e-05 7.84219e-10 Force max component initial, final = 4.55375e-06 6.48205e-10 Final line search alpha, max atom move = 1 6.48205e-10 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064667 | 0.064667 | 0.064667 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 3.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.14 Other | | 0.007629 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10679 -410.39226 -410.39226 -2.5544286e-05 -1.0010065e-05 -1.6584317e-05 -5.0038476e-05 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10679 -410.39226 -410.39226 -2.5544286e-05 -1.0010065e-05 -1.6584317e-05 -5.0038476e-05 -410.39226 0 10700 -410.39226 -410.39226 -0.0004489315 -0.00046304632 -0.00043558253 -0.00044816565 -410.39226 0 10800 -410.39226 -410.39226 2.2713688e-07 6.3177522e-07 -8.0016858e-08 1.2965229e-07 -410.39226 0 10900 -410.39226 -410.39226 -3.0761926e-09 -6.6039999e-10 -1.6875383e-09 -6.8806395e-09 -410.39226 0 10942 -410.39226 -410.39226 -2.4376221e-09 1.7376676e-09 3.059879e-09 -1.2110413e-08 -410.39226 0 Loop time of 0.170315 on 1 procs for 263 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255223 -410.392255223 -410.392255223 Force two-norm initial, final = 1.12219e-05 1.10433e-11 Force max component initial, final = 4.53749e-06 1.03597e-11 Final line search alpha, max atom move = 1 1.03597e-11 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14647 | 0.14647 | 0.14647 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005398 | 0.005398 | 0.005398 | 0.0 | 3.17 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.15 Other | | 0.01814 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10942 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10942 -410.39226 -410.39226 1.8488629e-05 -1.3094935e-05 2.1867558e-05 4.6693263e-05 -410.39226 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10942 -410.39226 -410.39226 1.8488629e-05 -1.3094935e-05 2.1867558e-05 4.6693263e-05 -410.39226 0 11000 -410.39226 -410.39226 7.6830708e-08 2.4320275e-07 4.613994e-08 -5.8850562e-08 -410.39226 0 11082 -410.39226 -410.39226 -3.3727392e-09 -5.4840097e-08 7.6888031e-09 3.7033076e-08 -410.39226 0 Loop time of 0.087194 on 1 procs for 140 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255218 -410.392255218 -410.392255218 Force two-norm initial, final = 5.6111e-06 5.89258e-11 Force max component initial, final = 2.27093e-06 4.69122e-11 Final line search alpha, max atom move = 1 4.69122e-11 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074581 | 0.074581 | 0.074581 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027697 | 0.0027697 | 0.0027697 | 0.0 | 3.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.14 Other | | 0.009705 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11082 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11082 -410.39226 -410.39226 6.5879099e-06 2.2540982e-05 -5.4939829e-06 2.7167307e-06 -410.39226 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11082 -410.39226 -410.39226 6.5879099e-06 2.2540982e-05 -5.4939829e-06 2.7167307e-06 -410.39226 0 11100 -410.39226 -410.39226 6.1538317e-05 4.2261851e-05 6.7322543e-05 7.5030556e-05 -410.39226 0 11152 -410.39226 -410.39226 5.9551127e-06 5.7173867e-06 7.1611979e-06 4.9867536e-06 -410.39226 0 Loop time of 0.0466981 on 1 procs for 70 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392255217 -410.392255217 -410.392255217 Force two-norm initial, final = 5.61095e-06 8.93518e-09 Force max component initial, final = 2.27032e-06 6.12595e-09 Final line search alpha, max atom move = 1 6.12595e-09 Iterations, force evaluations = 70 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039868 | 0.039868 | 0.039868 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 3.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.13 Other | | 0.005215 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************